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/vhl_os2-f1b70186/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os2-f1b70186/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.((((........(((((((....))))....)))))))))))))................................._ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 10, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 8, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os2-f1b70186/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os2-f1b70186/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.((((........(((((((....))))....)))))))))))))................................._ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 10, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 8, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os2-f1b70186/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os2-f1b70186/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.((((........(((((((....))))....)))))))))))))................................._ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 10, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 8, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os2-f1b70186/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os2-f1b70186/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.((((........(((((((....))))....)))))))))))))................................._ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 10, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 8, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os2-f1b70186/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os2-f1b70186/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.((((........(((((((....))))....)))))))))))))................................._ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 10, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 8, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os2-f1b70186/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os2-f1b70186/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.((((........(((((((....))))....)))))))))))))................................._ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 10, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 8, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os2-f1b70186/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os2-f1b70186/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.((((........(((((((....))))....)))))))))))))................................._ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 10, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 8, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os2-f1b70186/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os2-f1b70186/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.((((........(((((((....))))....)))))))))))))................................._ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 10, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 8, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os2-f1b70186/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os2-f1b70186/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.((((........(((((((....))))....)))))))))))))................................._ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 10, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 8, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os2-f1b70186/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os2-f1b70186/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACCGCCCGGGUUUGGGGUAGUGGGCGCGCUCCUGGGAGGCUAGUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((((.((((........(((((((....))))....)))))))))))))................................._ nucl1: 26, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 25, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 10, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 8, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 6, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 5, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 4, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 3, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 2, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 1, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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: -340.850472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.850472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850472 (E_RNA) where: Base-Base interactions energy: -9.754 where: short stacking energy: -9.754 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -340.850472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.850472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850472 (E_RNA) where: Base-Base interactions energy: -9.754 where: short stacking energy: -9.754 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -340.850472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.850472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850472 (E_RNA) where: Base-Base interactions energy: -9.754 where: short stacking energy: -9.754 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -340.850472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.850472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850472 (E_RNA) where: Base-Base interactions energy: -9.754 where: short stacking energy: -9.754 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -340.850472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.850472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850472 (E_RNA) where: Base-Base interactions energy: -9.754 where: short stacking energy: -9.754 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -340.850472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.850472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850472 (E_RNA) where: Base-Base interactions energy: -9.754 where: short stacking energy: -9.754 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -340.850472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.850472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850472 (E_RNA) where: Base-Base interactions energy: -9.754 where: short stacking energy: -9.754 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -340.850472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.850472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850472 (E_RNA) where: Base-Base interactions energy: -9.754 where: short stacking energy: -9.754 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -340.850472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.850472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850472 (E_RNA) where: Base-Base interactions energy: -9.754 where: short stacking energy: -9.754 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -340.850472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.850472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850472 (E_RNA) where: Base-Base interactions energy: -9.754 where: short stacking energy: -9.754 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -475.998512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.998512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.998512 (E_RNA) where: Base-Base interactions energy: -213.281 where: short stacking energy: -197.156 Base-Backbone interact. energy: -2.061 local terms energy: -260.656644 where: bonds (distance) C4'-P energy: -61.444 bonds (distance) P-C4' energy: -62.153 flat angles C4'-P-C4' energy: -59.253 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -38.615 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -468.109623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.109623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.109623 (E_RNA) where: Base-Base interactions energy: -218.180 where: short stacking energy: -208.949 Base-Backbone interact. energy: -0.083 local terms energy: -249.846233 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -55.376 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -431.948642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.948642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.948642 (E_RNA) where: Base-Base interactions energy: -199.778 where: short stacking energy: -188.680 Base-Backbone interact. energy: -0.119 local terms energy: -232.052102 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -42.143 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -410.455652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.455652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.855652 (E_RNA) where: Base-Base interactions energy: -177.418 where: short stacking energy: -153.026 Base-Backbone interact. energy: -0.014 local terms energy: -229.424108 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -34.243 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -365.266299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.266299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.266299 (E_RNA) where: Base-Base interactions energy: -156.431 where: short stacking energy: -152.415 Base-Backbone interact. energy: 0.897 local terms energy: -209.732202 where: bonds (distance) C4'-P energy: -59.688 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -21.656 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -346.789856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.789856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.789856 (E_RNA) where: Base-Base interactions energy: -47.470 where: short stacking energy: -47.470 Base-Backbone interact. energy: -0.000 local terms energy: -299.319824 where: bonds (distance) C4'-P energy: -65.401 bonds (distance) P-C4' energy: -66.684 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -67.328 tors. eta vs tors. theta energy: -37.759 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -358.899379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.899379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.899379 (E_RNA) where: Base-Base interactions energy: -180.766 where: short stacking energy: -112.178 Base-Backbone interact. energy: 0.100 local terms energy: -178.233052 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -9.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -378.661828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.661828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.061828 (E_RNA) where: Base-Base interactions energy: -179.365 where: short stacking energy: -116.088 Base-Backbone interact. energy: -0.520 local terms energy: -177.177593 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: -21.600 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -343.552777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.552777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.552777 (E_RNA) where: Base-Base interactions energy: -23.717 where: short stacking energy: -23.717 Base-Backbone interact. energy: -0.000 local terms energy: -319.835582 where: bonds (distance) C4'-P energy: -80.120 bonds (distance) P-C4' energy: -71.246 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -70.040 tors. eta vs tors. theta energy: -37.219 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -343.191255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.191255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.191255 (E_RNA) where: Base-Base interactions energy: -23.710 where: short stacking energy: -23.710 Base-Backbone interact. energy: -0.000 local terms energy: -319.481385 where: bonds (distance) C4'-P energy: -80.120 bonds (distance) P-C4' energy: -71.246 flat angles C4'-P-C4' energy: -61.138 flat angles P-C4'-P energy: -69.758 tors. eta vs tors. theta energy: -37.219 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -567.515055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.515055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.715055 (E_RNA) where: Base-Base interactions energy: -301.770 where: short stacking energy: -227.474 Base-Backbone interact. energy: -1.163 local terms energy: -262.782250 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -59.784 flat angles C4'-P-C4' energy: -63.324 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -56.648 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -466.863682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.863682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.863682 (E_RNA) where: Base-Base interactions energy: -215.176 where: short stacking energy: -207.814 Base-Backbone interact. energy: -0.095 local terms energy: -251.593400 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -59.293 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -43.544 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -437.317885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.317885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.317885 (E_RNA) where: Base-Base interactions energy: -186.187 where: short stacking energy: -178.903 Base-Backbone interact. energy: -0.315 local terms energy: -250.816199 where: bonds (distance) C4'-P energy: -55.775 bonds (distance) P-C4' energy: -59.714 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -40.415 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -495.404258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.404258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.804258 (E_RNA) where: Base-Base interactions energy: -257.535 where: short stacking energy: -154.371 Base-Backbone interact. energy: -1.842 local terms energy: -223.427186 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -59.676 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: -12.600 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -445.764739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.764739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.964739 (E_RNA) where: Base-Base interactions energy: -216.602 where: short stacking energy: -144.857 Base-Backbone interact. energy: -2.084 local terms energy: -198.279141 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: -28.800 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -397.788125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.788125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.788125 (E_RNA) where: Base-Base interactions energy: -225.000 where: short stacking energy: -139.710 Base-Backbone interact. energy: -3.691 local terms energy: -169.097761 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -13.900 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -373.683471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.683471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.683471 (E_RNA) where: Base-Base interactions energy: -198.790 where: short stacking energy: -138.479 Base-Backbone interact. energy: 2.240 local terms energy: -177.133408 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -384.914607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.914607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.314607 (E_RNA) where: Base-Base interactions energy: -189.119 where: short stacking energy: -128.546 Base-Backbone interact. energy: -1.092 local terms energy: -173.103271 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: -21.600 (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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -350.978152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.978152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.978152 (E_RNA) where: Base-Base interactions energy: -164.472 where: short stacking energy: -113.483 Base-Backbone interact. energy: -1.075 local terms energy: -185.431077 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -11.814 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -393.341998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.341998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.341998 (E_RNA) where: Base-Base interactions energy: -210.562 where: short stacking energy: -116.353 Base-Backbone interact. energy: -0.975 local terms energy: -145.804781 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -605.004959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.004959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.204959 (E_RNA) where: Base-Base interactions energy: -341.953 where: short stacking energy: -219.442 Base-Backbone interact. energy: -0.979 local terms energy: -260.273443 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -63.060 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -49.913 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: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -511.007107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.007107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.007107 (E_RNA) where: Base-Base interactions energy: -281.430 where: short stacking energy: -208.470 Base-Backbone interact. energy: 0.932 local terms energy: -230.509263 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -46.179 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: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -545.909113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.909113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.909113 (E_RNA) where: Base-Base interactions energy: -299.776 where: short stacking energy: -186.176 Base-Backbone interact. energy: -0.937 local terms energy: -236.196812 where: bonds (distance) C4'-P energy: -53.231 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: -9.000 (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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -432.744210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.744210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.744210 (E_RNA) where: Base-Base interactions energy: -220.599 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.851 local terms energy: -211.294340 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -483.410150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.410150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.210150 (E_RNA) where: Base-Base interactions energy: -237.374 where: short stacking energy: -157.452 Base-Backbone interact. energy: -1.140 local terms energy: -210.696132 where: bonds (distance) C4'-P energy: -59.399 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -446.830724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.830724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.830724 (E_RNA) where: Base-Base interactions energy: -251.640 where: short stacking energy: -155.871 Base-Backbone interact. energy: 1.421 local terms energy: -196.611954 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -31.950 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -455.321658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.321658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.921658 (E_RNA) where: Base-Base interactions energy: -230.734 where: short stacking energy: -137.476 Base-Backbone interact. energy: -0.780 local terms energy: -200.408170 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: -23.400 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -373.842283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.842283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.442283 (E_RNA) where: Base-Base interactions energy: -179.265 where: short stacking energy: -113.204 Base-Backbone interact. energy: -1.429 local terms energy: -187.748553 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -433.336169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.336169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.136169 (E_RNA) where: Base-Base interactions energy: -209.687 where: short stacking energy: -120.509 Base-Backbone interact. energy: 1.106 local terms energy: -181.555230 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -304.875733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.875733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.875733 (E_RNA) where: Base-Base interactions energy: -150.439 where: short stacking energy: -108.147 Base-Backbone interact. energy: -1.767 local terms energy: -152.670318 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -0.100 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -590.541482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.541482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.741482 (E_RNA) where: Base-Base interactions energy: -335.226 where: short stacking energy: -204.686 Base-Backbone interact. energy: -1.934 local terms energy: -251.581637 where: bonds (distance) C4'-P energy: -58.889 bonds (distance) P-C4' energy: -62.948 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -40.297 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: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -596.137374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.137374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.737374 (E_RNA) where: Base-Base interactions energy: -343.338 where: short stacking energy: -186.435 Base-Backbone interact. energy: 2.156 local terms energy: -249.555256 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -482.646110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.646110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.646110 (E_RNA) where: Base-Base interactions energy: -229.313 where: short stacking energy: -190.806 Base-Backbone interact. energy: -0.377 local terms energy: -252.956264 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -48.083 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: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -484.485142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.485142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.285142 (E_RNA) where: Base-Base interactions energy: -272.918 where: short stacking energy: -175.367 Base-Backbone interact. energy: 3.132 local terms energy: -207.498784 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -493.807772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.807772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.007772 (E_RNA) where: Base-Base interactions energy: -253.225 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.901 local terms energy: -210.881636 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -55.329 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: -28.800 (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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -544.023914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.023914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.023914 (E_RNA) where: Base-Base interactions energy: -296.756 where: short stacking energy: -160.608 Base-Backbone interact. energy: 0.078 local terms energy: -202.346419 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: -45.000 (S_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: 5 Temperature: 1.200000 Total energy: -494.679995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.679995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.079995 (E_RNA) where: Base-Base interactions energy: -301.198 where: short stacking energy: -158.687 Base-Backbone interact. energy: -1.974 local terms energy: -187.908003 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -31.640 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -486.602241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.602241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.202241 (E_RNA) where: Base-Base interactions energy: -267.624 where: short stacking energy: -125.097 Base-Backbone interact. energy: 0.577 local terms energy: -169.156014 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -344.917067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.917067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.917067 (E_RNA) where: Base-Base interactions energy: -184.863 where: short stacking energy: -132.591 Base-Backbone interact. energy: -0.484 local terms energy: -159.569597 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -9.825 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -315.378404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.378404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.378404 (E_RNA) where: Base-Base interactions energy: -141.159 where: short stacking energy: -87.894 Base-Backbone interact. energy: -1.667 local terms energy: -172.551910 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -11.469 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: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -647.271385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.271385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.071385 (E_RNA) where: Base-Base interactions energy: -388.023 where: short stacking energy: -211.248 Base-Backbone interact. energy: -5.609 local terms energy: -246.439989 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -570.276836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.276836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.476836 (E_RNA) where: Base-Base interactions energy: -319.858 where: short stacking energy: -210.250 Base-Backbone interact. energy: 2.828 local terms energy: -251.447484 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -49.727 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: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -565.903479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.903479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.103479 (E_RNA) where: Base-Base interactions energy: -326.461 where: short stacking energy: -175.469 Base-Backbone interact. energy: 0.391 local terms energy: -229.033493 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -529.358265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.358265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.358265 (E_RNA) where: Base-Base interactions energy: -307.419 where: short stacking energy: -185.141 Base-Backbone interact. energy: -2.630 local terms energy: -219.309419 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -579.803937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.803937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.803937 (E_RNA) where: Base-Base interactions energy: -303.416 where: short stacking energy: -156.798 Base-Backbone interact. energy: 1.042 local terms energy: -232.429517 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -59.281 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -441.245247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.245247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.445247 (E_RNA) where: Base-Base interactions energy: -216.558 where: short stacking energy: -130.131 Base-Backbone interact. energy: -2.195 local terms energy: -193.692144 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -536.590644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.590644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.190644 (E_RNA) where: Base-Base interactions energy: -328.515 where: short stacking energy: -143.917 Base-Backbone interact. energy: -0.543 local terms energy: -184.132692 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: -23.400 (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: 6 Temperature: 1.250000 Total energy: -568.335290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.335290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.735290 (E_RNA) where: Base-Base interactions energy: -325.788 where: short stacking energy: -154.987 Base-Backbone interact. energy: 4.733 local terms energy: -198.680233 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: -48.600 (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: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -337.286630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.286630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.286630 (E_RNA) where: Base-Base interactions energy: -178.748 where: short stacking energy: -108.010 Base-Backbone interact. energy: -0.006 local terms energy: -158.533499 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -2.075 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -297.466385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.466385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.466385 (E_RNA) where: Base-Base interactions energy: -135.230 where: short stacking energy: -75.948 Base-Backbone interact. energy: -0.210 local terms energy: -162.025854 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -11.027 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: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -679.232422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.232422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.232422 (E_RNA) where: Base-Base interactions energy: -423.750 where: short stacking energy: -225.612 Base-Backbone interact. energy: -1.601 local terms energy: -244.881648 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: -9.000 (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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -621.346077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.346077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.546077 (E_RNA) where: Base-Base interactions energy: -382.261 where: short stacking energy: -187.832 Base-Backbone interact. energy: -2.739 local terms energy: -225.545934 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -553.503292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.503292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.703292 (E_RNA) where: Base-Base interactions energy: -313.901 where: short stacking energy: -223.735 Base-Backbone interact. energy: -0.309 local terms energy: -237.493265 where: bonds (distance) C4'-P energy: -59.110 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -56.120 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: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -665.502124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.502124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.102124 (E_RNA) where: Base-Base interactions energy: -401.098 where: short stacking energy: -208.732 Base-Backbone interact. energy: -2.587 local terms energy: -220.417202 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -55.575 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: -41.400 (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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -513.014498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.014498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.014498 (E_RNA) where: Base-Base interactions energy: -289.219 where: short stacking energy: -173.350 Base-Backbone interact. energy: -2.384 local terms energy: -221.411467 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -55.956 flat angles P-C4'-P energy: -44.919 tors. eta vs tors. theta energy: -28.346 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: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -572.742296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.742296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.542296 (E_RNA) where: Base-Base interactions energy: -333.824 where: short stacking energy: -147.977 Base-Backbone interact. energy: -3.154 local terms energy: -201.564893 where: bonds (distance) C4'-P energy: -56.624 bonds (distance) P-C4' energy: -66.635 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: -34.200 (S_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: 7 Temperature: 1.200000 Total energy: -446.940777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.940777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.940777 (E_RNA) where: Base-Base interactions energy: -234.011 where: short stacking energy: -146.226 Base-Backbone interact. energy: -1.737 local terms energy: -175.192301 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -10.894 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -559.084869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.084869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.684869 (E_RNA) where: Base-Base interactions energy: -297.290 where: short stacking energy: -138.646 Base-Backbone interact. energy: -0.210 local terms energy: -211.184992 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -411.948547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.948547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.548547 (E_RNA) where: Base-Base interactions energy: -234.008 where: short stacking energy: -133.077 Base-Backbone interact. energy: 3.146 local terms energy: -139.686091 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: 1.058 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -262.156945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.156945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.356945 (E_RNA) where: Base-Base interactions energy: -106.044 where: short stacking energy: -91.256 Base-Backbone interact. energy: -1.937 local terms energy: -152.375882 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: 1.412 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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -678.013608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.013608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.213608 (E_RNA) where: Base-Base interactions energy: -399.384 where: short stacking energy: -213.981 Base-Backbone interact. energy: 0.181 local terms energy: -268.010452 where: bonds (distance) C4'-P energy: -59.372 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -53.572 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -649.162186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.162186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.962186 (E_RNA) where: Base-Base interactions energy: -383.251 where: short stacking energy: -207.746 Base-Backbone interact. energy: 0.598 local terms energy: -250.308988 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -747.943122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.943122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.143122 (E_RNA) where: Base-Base interactions energy: -450.351 where: short stacking energy: -219.723 Base-Backbone interact. energy: -0.877 local terms energy: -249.914815 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -526.921240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.921240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.921240 (E_RNA) where: Base-Base interactions energy: -291.587 where: short stacking energy: -200.799 Base-Backbone interact. energy: -1.786 local terms energy: -233.548351 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -641.888432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.888432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.888432 (E_RNA) where: Base-Base interactions energy: -371.016 where: short stacking energy: -182.511 Base-Backbone interact. energy: 1.531 local terms energy: -227.403504 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -477.555003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.555003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.555003 (E_RNA) where: Base-Base interactions energy: -265.157 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.174 local terms energy: -212.223963 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -26.928 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: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -573.262971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.262971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.862971 (E_RNA) where: Base-Base interactions energy: -332.623 where: short stacking energy: -139.598 Base-Backbone interact. energy: -1.360 local terms energy: -188.880188 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: -50.400 (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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -398.904971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.904971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.104971 (E_RNA) where: Base-Base interactions energy: -201.050 where: short stacking energy: -107.847 Base-Backbone interact. energy: 1.483 local terms energy: -170.538266 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: -28.800 (S_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: 8 Temperature: 1.300000 Total energy: -427.998578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.998578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.598578 (E_RNA) where: Base-Base interactions energy: -220.938 where: short stacking energy: -121.656 Base-Backbone interact. energy: 3.300 local terms energy: -168.960269 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -284.364093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.364093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.364093 (E_RNA) where: Base-Base interactions energy: -119.657 where: short stacking energy: -65.221 Base-Backbone interact. energy: 3.264 local terms energy: -149.970854 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: 8.511 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -667.255875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.255875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.655875 (E_RNA) where: Base-Base interactions energy: -393.259 where: short stacking energy: -226.408 Base-Backbone interact. energy: -0.443 local terms energy: -260.953756 where: bonds (distance) C4'-P energy: -62.931 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -59.348 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: -12.600 (S_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: 9 Temperature: 0.950000 Total energy: -799.239937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.239937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.839937 (E_RNA) where: Base-Base interactions energy: -482.971 where: short stacking energy: -241.365 Base-Backbone interact. energy: -0.030 local terms energy: -265.838615 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -60.291 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -59.871 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -616.044218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.044218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.844218 (E_RNA) where: Base-Base interactions energy: -386.225 where: short stacking energy: -198.525 Base-Backbone interact. energy: -0.906 local terms energy: -212.713126 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -649.346541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.346541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.346541 (E_RNA) where: Base-Base interactions energy: -385.999 where: short stacking energy: -190.978 Base-Backbone interact. energy: 0.301 local terms energy: -218.649317 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -478.892623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.892623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.092623 (E_RNA) where: Base-Base interactions energy: -273.125 where: short stacking energy: -182.240 Base-Backbone interact. energy: -0.671 local terms energy: -203.296482 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -42.246 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: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -619.158834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.158834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.558834 (E_RNA) where: Base-Base interactions energy: -345.859 where: short stacking energy: -183.085 Base-Backbone interact. energy: -0.893 local terms energy: -223.806214 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -447.389362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.389362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.389362 (E_RNA) where: Base-Base interactions energy: -251.098 where: short stacking energy: -130.767 Base-Backbone interact. energy: 3.289 local terms energy: -199.579870 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -508.639830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.639830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.839830 (E_RNA) where: Base-Base interactions energy: -282.477 where: short stacking energy: -131.460 Base-Backbone interact. energy: -1.117 local terms energy: -178.246428 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -368.419929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.419929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.019929 (E_RNA) where: Base-Base interactions energy: -156.814 where: short stacking energy: -93.030 Base-Backbone interact. energy: -1.542 local terms energy: -177.664027 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -307.289206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.289206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.689206 (E_RNA) where: Base-Base interactions energy: -138.704 where: short stacking energy: -76.612 Base-Backbone interact. energy: 0.460 local terms energy: -147.445960 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: 3.213 Dist. restrs. and SS energy: -21.600 (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: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -829.646518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.646518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.846518 (E_RNA) where: Base-Base interactions energy: -510.664 where: short stacking energy: -250.944 Base-Backbone interact. energy: -0.335 local terms energy: -271.847971 where: bonds (distance) C4'-P energy: -55.303 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -66.018 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -661.898018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.898018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.098018 (E_RNA) where: Base-Base interactions energy: -381.674 where: short stacking energy: -204.496 Base-Backbone interact. energy: -1.161 local terms energy: -259.262781 where: bonds (distance) C4'-P energy: -52.283 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: -19.800 (S_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: 10 Temperature: 1.000000 Total energy: -725.133724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.133724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.933724 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -226.106 Base-Backbone interact. energy: -1.351 local terms energy: -254.965750 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -54.767 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -604.861296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.861296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.861296 (E_RNA) where: Base-Base interactions energy: -337.115 where: short stacking energy: -185.798 Base-Backbone interact. energy: -2.107 local terms energy: -247.638919 where: bonds (distance) C4'-P energy: -56.013 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -639.351398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.351398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.751398 (E_RNA) where: Base-Base interactions energy: -376.732 where: short stacking energy: -194.986 Base-Backbone interact. energy: -0.469 local terms energy: -213.550630 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -476.754691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.754691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.954691 (E_RNA) where: Base-Base interactions energy: -270.225 where: short stacking energy: -171.473 Base-Backbone interact. energy: -1.027 local terms energy: -203.702704 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -42.409 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: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -569.507202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.507202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.107202 (E_RNA) where: Base-Base interactions energy: -308.920 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.799 local terms energy: -209.388394 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: -50.400 (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: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -443.140482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.140482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.740482 (E_RNA) where: Base-Base interactions energy: -228.417 where: short stacking energy: -115.063 Base-Backbone interact. energy: 0.041 local terms energy: -191.363870 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -379.646465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.646465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.446465 (E_RNA) where: Base-Base interactions energy: -181.574 where: short stacking energy: -87.427 Base-Backbone interact. energy: -1.948 local terms energy: -152.924216 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -4.133 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -339.641544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.641544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.841544 (E_RNA) where: Base-Base interactions energy: -161.577 where: short stacking energy: -80.190 Base-Backbone interact. energy: 0.569 local terms energy: -149.833306 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: 5.819 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -839.718019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.718019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.118019 (E_RNA) where: Base-Base interactions energy: -522.101 where: short stacking energy: -259.398 Base-Backbone interact. energy: 1.270 local terms energy: -270.287061 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -63.245 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -746.351309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.351309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.351309 (E_RNA) where: Base-Base interactions energy: -456.561 where: short stacking energy: -212.678 Base-Backbone interact. energy: -2.377 local terms energy: -242.413803 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: -45.000 (S_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: -630.417946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.417946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.617946 (E_RNA) where: Base-Base interactions energy: -380.109 where: short stacking energy: -198.019 Base-Backbone interact. energy: -0.321 local terms energy: -239.187240 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -656.961321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.961321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.561321 (E_RNA) where: Base-Base interactions energy: -377.106 where: short stacking energy: -181.522 Base-Backbone interact. energy: -1.921 local terms energy: -227.534099 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -558.687841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.687841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.287841 (E_RNA) where: Base-Base interactions energy: -343.665 where: short stacking energy: -182.583 Base-Backbone interact. energy: -1.745 local terms energy: -189.877952 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: -23.400 (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: 11 Temperature: 1.150000 Total energy: -611.284480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.284480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.084480 (E_RNA) where: Base-Base interactions energy: -345.032 where: short stacking energy: -176.618 Base-Backbone interact. energy: -1.382 local terms energy: -203.670298 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -458.073166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.073166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.073166 (E_RNA) where: Base-Base interactions energy: -267.278 where: short stacking energy: -149.716 Base-Backbone interact. energy: 1.590 local terms energy: -192.385352 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -464.693371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.693371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.293371 (E_RNA) where: Base-Base interactions energy: -267.008 where: short stacking energy: -163.800 Base-Backbone interact. energy: 2.016 local terms energy: -176.301123 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -387.186546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.186546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.986546 (E_RNA) where: Base-Base interactions energy: -195.535 where: short stacking energy: -116.135 Base-Backbone interact. energy: -0.022 local terms energy: -148.429949 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -418.236426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.236426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.836426 (E_RNA) where: Base-Base interactions energy: -201.566 where: short stacking energy: -104.495 Base-Backbone interact. energy: -0.744 local terms energy: -174.526284 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -9.201 Dist. restrs. and SS energy: -41.400 (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: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -842.034433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.034433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.234433 (E_RNA) where: Base-Base interactions energy: -515.442 where: short stacking energy: -255.486 Base-Backbone interact. energy: -1.311 local terms energy: -278.482067 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -60.555 flat angles P-C4'-P energy: -41.063 tors. eta vs tors. theta energy: -59.226 Dist. restrs. and SS energy: -46.800 (S_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: -794.517317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.517317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.717317 (E_RNA) where: Base-Base interactions energy: -487.367 where: short stacking energy: -229.197 Base-Backbone interact. energy: -1.846 local terms energy: -258.504577 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -63.099 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -57.902 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -708.703829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.703829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.503829 (E_RNA) where: Base-Base interactions energy: -404.786 where: short stacking energy: -212.063 Base-Backbone interact. energy: -2.420 local terms energy: -249.298593 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -629.071121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.071121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.071121 (E_RNA) where: Base-Base interactions energy: -392.429 where: short stacking energy: -189.141 Base-Backbone interact. energy: -1.232 local terms energy: -226.410313 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -640.027873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.027873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.827873 (E_RNA) where: Base-Base interactions energy: -356.781 where: short stacking energy: -178.097 Base-Backbone interact. energy: 0.824 local terms energy: -222.870753 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -509.913950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.913950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.513950 (E_RNA) where: Base-Base interactions energy: -284.624 where: short stacking energy: -128.749 Base-Backbone interact. energy: -0.702 local terms energy: -201.188526 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -513.164787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.164787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.764787 (E_RNA) where: Base-Base interactions energy: -285.901 where: short stacking energy: -146.090 Base-Backbone interact. energy: 1.141 local terms energy: -196.005462 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: -32.400 (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: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -420.333779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.333779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.733779 (E_RNA) where: Base-Base interactions energy: -233.273 where: short stacking energy: -134.830 Base-Backbone interact. energy: -2.233 local terms energy: -181.227659 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -7.549 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: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -402.737245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.737245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.137245 (E_RNA) where: Base-Base interactions energy: -203.067 where: short stacking energy: -113.507 Base-Backbone interact. energy: 0.613 local terms energy: -160.682532 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -2.840 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -459.151173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.151173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.951173 (E_RNA) where: Base-Base interactions energy: -267.336 where: short stacking energy: -117.817 Base-Backbone interact. energy: -2.154 local terms energy: -146.461553 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: -43.200 (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: 13 Temperature: 0.900000 Total energy: -832.144555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.144555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.344555 (E_RNA) where: Base-Base interactions energy: -507.680 where: short stacking energy: -251.513 Base-Backbone interact. energy: -0.159 local terms energy: -277.505577 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: -46.800 (S_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: 13 Temperature: 0.950000 Total energy: -804.412403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.412403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.612403 (E_RNA) where: Base-Base interactions energy: -480.144 where: short stacking energy: -222.739 Base-Backbone interact. energy: -3.109 local terms energy: -274.359539 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -48.514 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: -46.800 (S_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: 13 Temperature: 1.000000 Total energy: -690.660249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.660249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.260249 (E_RNA) where: Base-Base interactions energy: -375.787 where: short stacking energy: -197.026 Base-Backbone interact. energy: -0.015 local terms energy: -264.457578 where: bonds (distance) C4'-P energy: -66.138 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -682.988661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.988661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.988661 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -226.511 Base-Backbone interact. energy: -1.656 local terms energy: -231.605115 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -55.597 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -657.211501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.211501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.411501 (E_RNA) where: Base-Base interactions energy: -378.381 where: short stacking energy: -183.786 Base-Backbone interact. energy: -1.554 local terms energy: -221.476755 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: -55.800 (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: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -616.917390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.917390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.317390 (E_RNA) where: Base-Base interactions energy: -339.906 where: short stacking energy: -185.193 Base-Backbone interact. energy: 0.411 local terms energy: -228.822360 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -58.370 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -502.592951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.592951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.992951 (E_RNA) where: Base-Base interactions energy: -288.476 where: short stacking energy: -136.698 Base-Backbone interact. energy: -2.920 local terms energy: -189.596795 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: -21.600 (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: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -443.098691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.098691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.298691 (E_RNA) where: Base-Base interactions energy: -230.688 where: short stacking energy: -117.061 Base-Backbone interact. energy: 2.634 local terms energy: -168.245289 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -55.567 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -6.620 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -383.998488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.998488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.998488 (E_RNA) where: Base-Base interactions energy: -199.578 where: short stacking energy: -103.066 Base-Backbone interact. energy: -0.892 local terms energy: -183.529064 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -7.185 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: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -509.892525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.892525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.692525 (E_RNA) where: Base-Base interactions energy: -254.987 where: short stacking energy: -110.725 Base-Backbone interact. energy: 2.550 local terms energy: -178.255391 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -18.441 Dist. restrs. and SS energy: -79.200 (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: 14 Temperature: 0.900000 Total energy: -846.575854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.575854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.175854 (E_RNA) where: Base-Base interactions energy: -512.194 where: short stacking energy: -259.537 Base-Backbone interact. energy: 1.407 local terms energy: -285.389121 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -60.858 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -794.295031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.295031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.495031 (E_RNA) where: Base-Base interactions energy: -482.733 where: short stacking energy: -224.772 Base-Backbone interact. energy: -2.498 local terms energy: -262.263229 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: -46.800 (S_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: 14 Temperature: 1.000000 Total energy: -730.406788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.406788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.006788 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -203.120 Base-Backbone interact. energy: 0.578 local terms energy: -240.189600 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -685.224537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.224537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.224537 (E_RNA) where: Base-Base interactions energy: -437.550 where: short stacking energy: -227.403 Base-Backbone interact. energy: -0.483 local terms energy: -238.191538 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -635.538023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.538023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.738023 (E_RNA) where: Base-Base interactions energy: -358.269 where: short stacking energy: -178.665 Base-Backbone interact. energy: -0.367 local terms energy: -221.101530 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: -55.800 (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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -606.646475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.646475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.246475 (E_RNA) where: Base-Base interactions energy: -365.119 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.687 local terms energy: -181.440440 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -505.440187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.440187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.040187 (E_RNA) where: Base-Base interactions energy: -250.000 where: short stacking energy: -144.306 Base-Backbone interact. energy: 2.098 local terms energy: -207.139125 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -533.329281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.329281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.729281 (E_RNA) where: Base-Base interactions energy: -322.359 where: short stacking energy: -150.899 Base-Backbone interact. energy: -0.399 local terms energy: -152.971352 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: -57.600 (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: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -556.564468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.564468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.164468 (E_RNA) where: Base-Base interactions energy: -295.851 where: short stacking energy: -138.163 Base-Backbone interact. energy: 0.133 local terms energy: -183.445964 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -356.575377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.575377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.775377 (E_RNA) where: Base-Base interactions energy: -195.438 where: short stacking energy: -117.854 Base-Backbone interact. energy: 1.696 local terms energy: -161.033092 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -19.114 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: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -859.370245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.370245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.770245 (E_RNA) where: Base-Base interactions energy: -540.628 where: short stacking energy: -269.629 Base-Backbone interact. energy: -0.322 local terms energy: -269.819859 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -66.168 Dist. restrs. and SS energy: -48.600 (S_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: 15 Temperature: 0.950000 Total energy: -803.670368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.670368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.470368 (E_RNA) where: Base-Base interactions energy: -503.712 where: short stacking energy: -236.602 Base-Backbone interact. energy: -3.476 local terms energy: -253.282479 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -55.052 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -761.652536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.652536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.252536 (E_RNA) where: Base-Base interactions energy: -446.572 where: short stacking energy: -203.776 Base-Backbone interact. energy: -1.580 local terms energy: -254.100238 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -61.396 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -689.298718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.298718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.098718 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -212.929 Base-Backbone interact. energy: 2.052 local terms energy: -220.134040 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: -52.200 (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: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -606.963011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.963011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.163011 (E_RNA) where: Base-Base interactions energy: -364.492 where: short stacking energy: -201.201 Base-Backbone interact. energy: -2.433 local terms energy: -229.238407 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: -10.800 (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: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -632.774530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.774530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.574530 (E_RNA) where: Base-Base interactions energy: -348.958 where: short stacking energy: -167.584 Base-Backbone interact. energy: 2.752 local terms energy: -225.369332 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -61.744 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -506.673670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.673670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.273670 (E_RNA) where: Base-Base interactions energy: -273.174 where: short stacking energy: -156.185 Base-Backbone interact. energy: 3.675 local terms energy: -186.774238 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -582.339368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.339368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.939368 (E_RNA) where: Base-Base interactions energy: -334.497 where: short stacking energy: -166.735 Base-Backbone interact. energy: 0.013 local terms energy: -188.455572 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -554.806730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.806730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.406730 (E_RNA) where: Base-Base interactions energy: -281.686 where: short stacking energy: -128.216 Base-Backbone interact. energy: -0.310 local terms energy: -195.410259 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -62.887 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -404.029842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.029842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.429842 (E_RNA) where: Base-Base interactions energy: -206.920 where: short stacking energy: -106.409 Base-Backbone interact. energy: -1.151 local terms energy: -174.358420 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -12.300 Dist. restrs. and SS energy: -21.600 (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: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -864.597501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.597501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.397501 (E_RNA) where: Base-Base interactions energy: -534.000 where: short stacking energy: -259.160 Base-Backbone interact. energy: -1.069 local terms energy: -277.328953 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -60.411 flat angles C4'-P-C4' energy: -57.666 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -71.827 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -831.609109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.609109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.209109 (E_RNA) where: Base-Base interactions energy: -514.692 where: short stacking energy: -236.680 Base-Backbone interact. energy: -2.566 local terms energy: -263.951568 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -54.271 Dist. restrs. and SS energy: -50.400 (S_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: 16 Temperature: 1.000000 Total energy: -726.872127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.872127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.072127 (E_RNA) where: Base-Base interactions energy: -423.345 where: short stacking energy: -211.988 Base-Backbone interact. energy: -2.061 local terms energy: -236.665798 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -674.357602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.357602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.557602 (E_RNA) where: Base-Base interactions energy: -387.097 where: short stacking energy: -192.603 Base-Backbone interact. energy: -0.807 local terms energy: -230.653906 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -607.157447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.157447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.357447 (E_RNA) where: Base-Base interactions energy: -374.458 where: short stacking energy: -176.664 Base-Backbone interact. energy: -1.033 local terms energy: -211.866766 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: -19.800 (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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -659.635617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.635617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.635617 (E_RNA) where: Base-Base interactions energy: -366.037 where: short stacking energy: -180.222 Base-Backbone interact. energy: -0.303 local terms energy: -230.295723 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -614.077354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.077354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.277354 (E_RNA) where: Base-Base interactions energy: -343.301 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.867 local terms energy: -196.109435 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: -73.800 (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: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -452.303941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.303941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.703941 (E_RNA) where: Base-Base interactions energy: -228.010 where: short stacking energy: -138.171 Base-Backbone interact. energy: -0.489 local terms energy: -175.205314 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: -48.600 (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: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -558.991689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.991689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.991689 (E_RNA) where: Base-Base interactions energy: -296.523 where: short stacking energy: -140.099 Base-Backbone interact. energy: 1.340 local terms energy: -173.808670 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: -90.000 (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: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -390.154829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.154829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.154829 (E_RNA) where: Base-Base interactions energy: -203.707 where: short stacking energy: -115.570 Base-Backbone interact. energy: 2.371 local terms energy: -170.818823 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -839.657853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.657853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.657853 (E_RNA) where: Base-Base interactions energy: -516.294 where: short stacking energy: -241.848 Base-Backbone interact. energy: -0.877 local terms energy: -268.486800 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -59.251 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -63.221 Dist. restrs. and SS energy: -54.000 (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: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -763.774328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.774328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.174328 (E_RNA) where: Base-Base interactions energy: -464.349 where: short stacking energy: -214.535 Base-Backbone interact. energy: -2.482 local terms energy: -230.342974 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -52.539 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: -66.600 (S_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: 17 Temperature: 1.000000 Total energy: -788.553002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.553002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.953002 (E_RNA) where: Base-Base interactions energy: -489.376 where: short stacking energy: -221.979 Base-Backbone interact. energy: -2.103 local terms energy: -248.473955 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -63.433 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -676.601141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.601141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.601141 (E_RNA) where: Base-Base interactions energy: -399.229 where: short stacking energy: -202.423 Base-Backbone interact. energy: 0.569 local terms energy: -223.941044 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -602.667706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.667706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.467706 (E_RNA) where: Base-Base interactions energy: -382.191 where: short stacking energy: -168.746 Base-Backbone interact. energy: -1.837 local terms energy: -202.439791 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -621.771336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.771336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.171336 (E_RNA) where: Base-Base interactions energy: -331.083 where: short stacking energy: -154.288 Base-Backbone interact. energy: -1.712 local terms energy: -213.376574 where: bonds (distance) C4'-P energy: -54.501 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -633.660219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.660219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.660219 (E_RNA) where: Base-Base interactions energy: -361.006 where: short stacking energy: -163.073 Base-Backbone interact. energy: 1.391 local terms energy: -202.045349 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: -72.000 (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: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -590.388339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.388339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.388339 (E_RNA) where: Base-Base interactions energy: -313.601 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.601 local terms energy: -186.185920 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -431.911920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.911920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.511920 (E_RNA) where: Base-Base interactions energy: -205.962 where: short stacking energy: -126.249 Base-Backbone interact. energy: -1.762 local terms energy: -182.788039 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -12.605 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -429.745898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.745898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.945898 (E_RNA) where: Base-Base interactions energy: -237.270 where: short stacking energy: -115.336 Base-Backbone interact. energy: 1.097 local terms energy: -164.773097 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -876.562260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.562260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.762260 (E_RNA) where: Base-Base interactions energy: -534.382 where: short stacking energy: -259.222 Base-Backbone interact. energy: -1.306 local terms energy: -276.075121 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -69.923 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -778.651283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.651283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.051283 (E_RNA) where: Base-Base interactions energy: -470.499 where: short stacking energy: -217.733 Base-Backbone interact. energy: -1.328 local terms energy: -240.224860 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: -66.600 (S_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: -802.486860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.486860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.686860 (E_RNA) where: Base-Base interactions energy: -509.604 where: short stacking energy: -229.109 Base-Backbone interact. energy: -3.015 local terms energy: -243.067919 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -675.764662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.764662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.364662 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -197.530 Base-Backbone interact. energy: 0.632 local terms energy: -213.767987 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -690.365787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.365787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.165787 (E_RNA) where: Base-Base interactions energy: -376.292 where: short stacking energy: -196.228 Base-Backbone interact. energy: 1.504 local terms energy: -245.377623 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -571.654474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.654474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.854474 (E_RNA) where: Base-Base interactions energy: -350.104 where: short stacking energy: -173.622 Base-Backbone interact. energy: -2.529 local terms energy: -199.221562 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: -19.800 (S_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: 18 Temperature: 1.200000 Total energy: -637.901310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.901310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.701310 (E_RNA) where: Base-Base interactions energy: -358.090 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.639 local terms energy: -208.972123 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: -70.200 (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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -631.765353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.765353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.765353 (E_RNA) where: Base-Base interactions energy: -317.879 where: short stacking energy: -150.079 Base-Backbone interact. energy: -0.100 local terms energy: -223.786504 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -449.873623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.873623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.473623 (E_RNA) where: Base-Base interactions energy: -208.714 where: short stacking energy: -119.241 Base-Backbone interact. energy: -1.460 local terms energy: -189.299719 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -9.775 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -378.484305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.484305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.884305 (E_RNA) where: Base-Base interactions energy: -202.774 where: short stacking energy: -110.111 Base-Backbone interact. energy: -0.058 local terms energy: -154.051965 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: 1.070 Dist. restrs. and SS energy: -21.600 (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: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -865.508596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.508596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.708596 (E_RNA) where: Base-Base interactions energy: -525.090 where: short stacking energy: -254.301 Base-Backbone interact. energy: 0.643 local terms energy: -285.261728 where: bonds (distance) C4'-P energy: -57.139 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -64.124 flat angles P-C4'-P energy: -45.178 tors. eta vs tors. theta energy: -60.385 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -794.087288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.087288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.287288 (E_RNA) where: Base-Base interactions energy: -480.368 where: short stacking energy: -208.802 Base-Backbone interact. energy: -1.548 local terms energy: -247.371067 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -58.962 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: -64.800 (S_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: -813.752999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.752999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.352999 (E_RNA) where: Base-Base interactions energy: -529.395 where: short stacking energy: -226.186 Base-Backbone interact. energy: 7.557 local terms energy: -241.514908 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -689.938930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.938930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.538930 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -214.244 Base-Backbone interact. energy: -1.376 local terms energy: -212.129021 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -55.054 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: -68.400 (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: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -626.810806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.810806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.410806 (E_RNA) where: Base-Base interactions energy: -348.103 where: short stacking energy: -166.588 Base-Backbone interact. energy: -1.186 local terms energy: -227.121597 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: -50.400 (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: 19 Temperature: 1.150000 Total energy: -671.702656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.702656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.502656 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -180.994 Base-Backbone interact. energy: -1.034 local terms energy: -207.894906 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: -70.200 (S_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: -529.129448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.129448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.129448 (E_RNA) where: Base-Base interactions energy: -313.270 where: short stacking energy: -163.316 Base-Backbone interact. energy: 1.545 local terms energy: -199.404455 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -59.121 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: -18.000 (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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -649.758145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.758145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.758145 (E_RNA) where: Base-Base interactions energy: -353.723 where: short stacking energy: -186.524 Base-Backbone interact. energy: -1.617 local terms energy: -186.417697 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -434.214589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.214589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.814589 (E_RNA) where: Base-Base interactions energy: -208.205 where: short stacking energy: -113.231 Base-Backbone interact. energy: 1.859 local terms energy: -177.468221 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -16.366 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -448.257871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.257871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.857871 (E_RNA) where: Base-Base interactions energy: -244.602 where: short stacking energy: -123.444 Base-Backbone interact. energy: -0.982 local terms energy: -152.273530 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: -50.400 (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: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -879.271554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.271554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.271554 (E_RNA) where: Base-Base interactions energy: -532.915 where: short stacking energy: -249.083 Base-Backbone interact. energy: -0.357 local terms energy: -282.998661 where: bonds (distance) C4'-P energy: -63.399 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -60.543 flat angles P-C4'-P energy: -39.550 tors. eta vs tors. theta energy: -64.027 Dist. restrs. and SS energy: -63.000 (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: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -815.353738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.353738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.953738 (E_RNA) where: Base-Base interactions energy: -500.352 where: short stacking energy: -227.550 Base-Backbone interact. energy: -1.971 local terms energy: -244.630086 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -767.105621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.105621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.305621 (E_RNA) where: Base-Base interactions energy: -473.527 where: short stacking energy: -225.249 Base-Backbone interact. energy: -4.876 local terms energy: -241.902228 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -60.656 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -726.402199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.402199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.402199 (E_RNA) where: Base-Base interactions energy: -440.938 where: short stacking energy: -202.600 Base-Backbone interact. energy: -1.603 local terms energy: -211.861199 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -716.661740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.661740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.061740 (E_RNA) where: Base-Base interactions energy: -416.078 where: short stacking energy: -211.582 Base-Backbone interact. energy: -0.362 local terms energy: -233.622272 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -55.057 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -591.703458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.703458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.103458 (E_RNA) where: Base-Base interactions energy: -363.529 where: short stacking energy: -173.627 Base-Backbone interact. energy: -1.209 local terms energy: -178.365645 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -669.498586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.498586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.898586 (E_RNA) where: Base-Base interactions energy: -360.307 where: short stacking energy: -170.900 Base-Backbone interact. energy: -1.332 local terms energy: -196.259564 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: -111.600 (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: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -471.343127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.343127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.143127 (E_RNA) where: Base-Base interactions energy: -266.911 where: short stacking energy: -139.138 Base-Backbone interact. energy: 0.397 local terms energy: -188.629980 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -458.354306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.354306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.754306 (E_RNA) where: Base-Base interactions energy: -237.419 where: short stacking energy: -132.390 Base-Backbone interact. energy: -0.614 local terms energy: -171.721278 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -478.135464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.135464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.335464 (E_RNA) where: Base-Base interactions energy: -258.027 where: short stacking energy: -114.296 Base-Backbone interact. energy: 3.425 local terms energy: -167.733460 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -887.044934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.044934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.044934 (E_RNA) where: Base-Base interactions energy: -562.193 where: short stacking energy: -274.072 Base-Backbone interact. energy: 3.092 local terms energy: -264.944059 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -64.129 Dist. restrs. and SS energy: -63.000 (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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -852.203868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.203868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.603868 (E_RNA) where: Base-Base interactions energy: -523.086 where: short stacking energy: -229.607 Base-Backbone interact. energy: -2.497 local terms energy: -260.021055 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -58.426 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -773.473616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.473616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.473616 (E_RNA) where: Base-Base interactions energy: -480.409 where: short stacking energy: -221.738 Base-Backbone interact. energy: -4.721 local terms energy: -243.343829 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: -45.000 (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: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -768.859678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.859678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.059678 (E_RNA) where: Base-Base interactions energy: -449.420 where: short stacking energy: -238.736 Base-Backbone interact. energy: -1.686 local terms energy: -243.953103 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. 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: -733.688640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.688640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.888640 (E_RNA) where: Base-Base interactions energy: -426.632 where: short stacking energy: -200.488 Base-Backbone interact. energy: -1.999 local terms energy: -240.257622 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: -64.800 (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: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -716.711651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.711651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.311651 (E_RNA) where: Base-Base interactions energy: -378.929 where: short stacking energy: -181.870 Base-Backbone interact. energy: -1.571 local terms energy: -222.811505 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -553.449969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.449969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.449969 (E_RNA) where: Base-Base interactions energy: -314.803 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.135 local terms energy: -184.511490 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: -54.000 (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: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -433.188156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.188156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.188156 (E_RNA) where: Base-Base interactions energy: -231.780 where: short stacking energy: -117.859 Base-Backbone interact. energy: -1.502 local terms energy: -181.905790 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -464.349181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.349181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.949181 (E_RNA) where: Base-Base interactions energy: -233.100 where: short stacking energy: -103.794 Base-Backbone interact. energy: -1.588 local terms energy: -179.260911 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -469.240786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.240786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.640786 (E_RNA) where: Base-Base interactions energy: -254.820 where: short stacking energy: -114.858 Base-Backbone interact. energy: 2.519 local terms energy: -159.340633 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: -57.600 (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: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -901.509236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.509236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.309236 (E_RNA) where: Base-Base interactions energy: -555.676 where: short stacking energy: -255.198 Base-Backbone interact. energy: -0.627 local terms energy: -284.006379 where: bonds (distance) C4'-P energy: -59.771 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -45.607 tors. eta vs tors. theta energy: -68.370 Dist. restrs. and SS energy: -61.200 (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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -894.323198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.323198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.323198 (E_RNA) where: Base-Base interactions energy: -571.249 where: short stacking energy: -249.123 Base-Backbone interact. energy: -0.735 local terms energy: -259.339852 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -59.091 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: -63.000 (S_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: -795.027078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.027078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.227078 (E_RNA) where: Base-Base interactions energy: -496.321 where: short stacking energy: -222.076 Base-Backbone interact. energy: 0.738 local terms energy: -252.643837 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -739.389915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.389915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.189915 (E_RNA) where: Base-Base interactions energy: -418.367 where: short stacking energy: -211.629 Base-Backbone interact. energy: -0.281 local terms energy: -241.541439 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -723.038263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.038263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.038263 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -198.252 Base-Backbone interact. energy: -1.970 local terms energy: -238.065085 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -719.218697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.218697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.618697 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -194.242 Base-Backbone interact. energy: -0.794 local terms energy: -226.862293 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -529.151403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.151403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.751403 (E_RNA) where: Base-Base interactions energy: -294.601 where: short stacking energy: -158.380 Base-Backbone interact. energy: -1.382 local terms energy: -182.767873 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: -50.400 (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: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -442.452478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.452478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.452478 (E_RNA) where: Base-Base interactions energy: -246.730 where: short stacking energy: -129.381 Base-Backbone interact. energy: -0.416 local terms energy: -177.307021 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -16.548 Dist. restrs. and SS energy: -18.000 (S_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: 22 Temperature: 1.300000 Total energy: -596.293222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.293222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.293222 (E_RNA) where: Base-Base interactions energy: -322.119 where: short stacking energy: -138.674 Base-Backbone interact. energy: -1.179 local terms energy: -200.994966 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -55.614 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: -72.000 (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: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -435.140663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.140663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.740663 (E_RNA) where: Base-Base interactions energy: -212.307 where: short stacking energy: -115.674 Base-Backbone interact. energy: 0.799 local terms energy: -164.231937 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: -59.400 (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: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -901.920951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.920951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.120951 (E_RNA) where: Base-Base interactions energy: -559.599 where: short stacking energy: -276.971 Base-Backbone interact. energy: 0.197 local terms energy: -277.719056 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -62.276 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -70.833 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -895.150502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.150502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.150502 (E_RNA) where: Base-Base interactions energy: -568.551 where: short stacking energy: -230.533 Base-Backbone interact. energy: -1.248 local terms energy: -262.351739 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -64.483 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -56.216 Dist. restrs. and SS energy: -63.000 (S_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: -769.409106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.409106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.209106 (E_RNA) where: Base-Base interactions energy: -471.972 where: short stacking energy: -234.420 Base-Backbone interact. energy: -1.671 local terms energy: -243.566001 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -54.550 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -726.803509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.803509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.603509 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -193.655 Base-Backbone interact. energy: -0.150 local terms energy: -238.988256 where: bonds (distance) C4'-P energy: -61.379 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -720.849967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.849967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.849967 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -205.617 Base-Backbone interact. energy: -1.397 local terms energy: -213.376150 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -761.920551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.920551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.320551 (E_RNA) where: Base-Base interactions energy: -413.723 where: short stacking energy: -199.136 Base-Backbone interact. energy: 1.654 local terms energy: -238.250822 where: bonds (distance) C4'-P energy: -54.413 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -42.056 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -540.220891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.220891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.820891 (E_RNA) where: Base-Base interactions energy: -294.097 where: short stacking energy: -158.979 Base-Backbone interact. energy: 0.683 local terms energy: -196.407625 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -57.390 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -610.486593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.486593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.486593 (E_RNA) where: Base-Base interactions energy: -332.720 where: short stacking energy: -159.366 Base-Backbone interact. energy: -1.553 local terms energy: -204.213696 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: -72.000 (S_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: 23 Temperature: 1.300000 Total energy: -412.578380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.578380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.778380 (E_RNA) where: Base-Base interactions energy: -221.594 where: short stacking energy: -123.934 Base-Backbone interact. energy: 6.199 local terms energy: -177.383803 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: -19.800 (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: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -426.906247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.906247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.906247 (E_RNA) where: Base-Base interactions energy: -222.151 where: short stacking energy: -126.118 Base-Backbone interact. energy: 0.390 local terms energy: -151.144626 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -905.320974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.320974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.320974 (E_RNA) where: Base-Base interactions energy: -566.865 where: short stacking energy: -273.300 Base-Backbone interact. energy: 1.211 local terms energy: -276.667771 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -60.064 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -66.241 Dist. restrs. and SS energy: -63.000 (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: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -855.728277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.728277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.928277 (E_RNA) where: Base-Base interactions energy: -539.099 where: short stacking energy: -230.676 Base-Backbone interact. energy: -2.755 local terms energy: -249.074521 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -54.496 Dist. restrs. and SS energy: -64.800 (S_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: 24 Temperature: 1.000000 Total energy: -790.246020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.246020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.446020 (E_RNA) where: Base-Base interactions energy: -470.836 where: short stacking energy: -227.983 Base-Backbone interact. energy: -2.717 local terms energy: -242.893595 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -57.465 flat angles P-C4'-P energy: -41.605 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -740.258539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.258539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.058539 (E_RNA) where: Base-Base interactions energy: -465.744 where: short stacking energy: -237.981 Base-Backbone interact. energy: -2.486 local terms energy: -219.829298 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: -52.200 (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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -799.347595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.347595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.947595 (E_RNA) where: Base-Base interactions energy: -456.008 where: short stacking energy: -221.277 Base-Backbone interact. energy: -1.678 local terms energy: -219.261463 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -57.332 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: -122.400 (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: 24 Temperature: 1.150000 Total energy: -724.388949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.388949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.388949 (E_RNA) where: Base-Base interactions energy: -427.743 where: short stacking energy: -215.792 Base-Backbone interact. energy: -0.915 local terms energy: -223.730917 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -53.730 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -721.179970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.179970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.379970 (E_RNA) where: Base-Base interactions energy: -423.268 where: short stacking energy: -183.922 Base-Backbone interact. energy: 0.090 local terms energy: -197.202203 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -510.741091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.741091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.341091 (E_RNA) where: Base-Base interactions energy: -286.534 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.201 local terms energy: -173.605431 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -20.724 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -449.879740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.879740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.279740 (E_RNA) where: Base-Base interactions energy: -225.977 where: short stacking energy: -131.434 Base-Backbone interact. energy: -0.564 local terms energy: -174.738792 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -17.314 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -421.718034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.718034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.918034 (E_RNA) where: Base-Base interactions energy: -215.049 where: short stacking energy: -104.516 Base-Backbone interact. energy: -2.261 local terms energy: -175.607997 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -891.508587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.508587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.908587 (E_RNA) where: Base-Base interactions energy: -556.444 where: short stacking energy: -255.235 Base-Backbone interact. energy: 0.455 local terms energy: -268.920362 where: bonds (distance) C4'-P energy: -52.608 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -47.005 tors. eta vs tors. theta energy: -59.157 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -900.049977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.049977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.249977 (E_RNA) where: Base-Base interactions energy: -564.287 where: short stacking energy: -257.897 Base-Backbone interact. energy: -1.056 local terms energy: -269.906699 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -62.494 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: -64.800 (S_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: 25 Temperature: 1.000000 Total energy: -757.036846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.036846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.236846 (E_RNA) where: Base-Base interactions energy: -444.265 where: short stacking energy: -213.733 Base-Backbone interact. energy: -1.720 local terms energy: -237.251722 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -58.853 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -821.398381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.398381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.998381 (E_RNA) where: Base-Base interactions energy: -463.409 where: short stacking energy: -218.748 Base-Backbone interact. energy: -1.283 local terms energy: -234.306272 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -719.057683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.057683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.657683 (E_RNA) where: Base-Base interactions energy: -435.127 where: short stacking energy: -220.610 Base-Backbone interact. energy: -0.048 local terms energy: -233.483032 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -53.678 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -751.751024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.751024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.751024 (E_RNA) where: Base-Base interactions energy: -439.153 where: short stacking energy: -186.097 Base-Backbone interact. energy: 0.436 local terms energy: -214.034290 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -679.013912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.013912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.013912 (E_RNA) where: Base-Base interactions energy: -401.524 where: short stacking energy: -187.811 Base-Backbone interact. energy: -0.510 local terms energy: -204.979998 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: -72.000 (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: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -528.594478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.594478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.394478 (E_RNA) where: Base-Base interactions energy: -309.513 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.621 local terms energy: -175.260712 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -449.655277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.655277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.255277 (E_RNA) where: Base-Base interactions energy: -238.451 where: short stacking energy: -115.243 Base-Backbone interact. energy: 1.181 local terms energy: -161.985584 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -14.079 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -436.690097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.690097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.490097 (E_RNA) where: Base-Base interactions energy: -202.636 where: short stacking energy: -113.701 Base-Backbone interact. energy: 0.069 local terms energy: -181.923285 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: -52.200 (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: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -925.501135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.501135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.701135 (E_RNA) where: Base-Base interactions energy: -578.767 where: short stacking energy: -252.538 Base-Backbone interact. energy: -2.073 local terms energy: -279.861574 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -58.270 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -67.263 Dist. restrs. and SS energy: -64.800 (S_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: -886.455698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.455698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.455698 (E_RNA) where: Base-Base interactions energy: -573.615 where: short stacking energy: -276.314 Base-Backbone interact. energy: 1.239 local terms energy: -251.079815 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -63.072 Dist. restrs. and SS energy: -63.000 (S_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: 26 Temperature: 1.000000 Total energy: -867.557835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.557835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.157835 (E_RNA) where: Base-Base interactions energy: -485.151 where: short stacking energy: -250.942 Base-Backbone interact. energy: -0.940 local terms energy: -259.067515 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -61.217 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -720.330999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.330999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.930999 (E_RNA) where: Base-Base interactions energy: -423.111 where: short stacking energy: -214.619 Base-Backbone interact. energy: -1.686 local terms energy: -227.133575 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -60.166 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: -68.400 (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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -753.709164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.709164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.509164 (E_RNA) where: Base-Base interactions energy: -437.697 where: short stacking energy: -201.558 Base-Backbone interact. energy: -1.849 local terms energy: -225.962459 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -623.451841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.451841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.051841 (E_RNA) where: Base-Base interactions energy: -362.863 where: short stacking energy: -166.915 Base-Backbone interact. energy: -1.547 local terms energy: -208.641204 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -676.026746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.026746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.226746 (E_RNA) where: Base-Base interactions energy: -373.365 where: short stacking energy: -176.418 Base-Backbone interact. energy: 1.463 local terms energy: -230.325478 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: -73.800 (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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -526.868672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.868672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.468672 (E_RNA) where: Base-Base interactions energy: -286.497 where: short stacking energy: -129.342 Base-Backbone interact. energy: -2.440 local terms energy: -187.531307 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -24.261 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -453.451030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.451030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.251030 (E_RNA) where: Base-Base interactions energy: -220.199 where: short stacking energy: -108.481 Base-Backbone interact. energy: -0.403 local terms energy: -162.649433 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -456.544980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.544980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.944980 (E_RNA) where: Base-Base interactions energy: -243.063 where: short stacking energy: -120.272 Base-Backbone interact. energy: 2.211 local terms energy: -167.093188 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: -48.600 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -891.271031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.271031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.471031 (E_RNA) where: Base-Base interactions energy: -562.266 where: short stacking energy: -263.775 Base-Backbone interact. energy: 1.840 local terms energy: -266.045910 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -63.308 Dist. restrs. and SS energy: -64.800 (S_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: -872.988951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.988951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.188951 (E_RNA) where: Base-Base interactions energy: -541.361 where: short stacking energy: -267.071 Base-Backbone interact. energy: -0.228 local terms energy: -266.600242 where: bonds (distance) C4'-P energy: -55.464 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: -64.800 (S_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: 27 Temperature: 1.000000 Total energy: -855.144120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.144120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.744120 (E_RNA) where: Base-Base interactions energy: -466.344 where: short stacking energy: -231.820 Base-Backbone interact. energy: -2.103 local terms energy: -264.296940 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -56.595 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -774.079385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.079385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.679385 (E_RNA) where: Base-Base interactions energy: -449.562 where: short stacking energy: -221.327 Base-Backbone interact. energy: -1.981 local terms energy: -227.136492 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: -95.400 (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: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -690.433247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.433247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.433247 (E_RNA) where: Base-Base interactions energy: -377.408 where: short stacking energy: -188.777 Base-Backbone interact. energy: -2.822 local terms energy: -238.203275 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -672.124308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.124308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.524308 (E_RNA) where: Base-Base interactions energy: -371.033 where: short stacking energy: -194.424 Base-Backbone interact. energy: -1.634 local terms energy: -223.857619 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -581.626466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.626466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.026466 (E_RNA) where: Base-Base interactions energy: -317.448 where: short stacking energy: -158.929 Base-Backbone interact. energy: 0.593 local terms energy: -207.171272 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: -57.600 (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: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -564.218786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.218786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.218786 (E_RNA) where: Base-Base interactions energy: -299.382 where: short stacking energy: -151.974 Base-Backbone interact. energy: -2.598 local terms energy: -208.238270 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: -54.000 (S_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: 27 Temperature: 1.300000 Total energy: -540.333304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.333304 (E_RNA) where: Base-Base interactions energy: -278.680 where: short stacking energy: -130.927 Base-Backbone interact. energy: -1.657 local terms energy: -169.996508 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -10.317 Dist. restrs. and SS energy: -90.000 (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: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -516.535464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.535464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.935464 (E_RNA) where: Base-Base interactions energy: -271.805 where: short stacking energy: -130.264 Base-Backbone interact. energy: 0.878 local terms energy: -170.007620 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -15.377 Dist. restrs. and SS energy: -75.600 (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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -906.695718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.695718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.895718 (E_RNA) where: Base-Base interactions energy: -561.604 where: short stacking energy: -253.815 Base-Backbone interact. energy: -2.948 local terms energy: -277.343795 where: bonds (distance) C4'-P energy: -59.342 bonds (distance) P-C4' energy: -61.012 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -62.900 Dist. restrs. and SS energy: -64.800 (S_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: -878.703141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.703141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.903141 (E_RNA) where: Base-Base interactions energy: -540.852 where: short stacking energy: -254.760 Base-Backbone interact. energy: -0.596 local terms energy: -272.455049 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: -64.800 (S_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: 28 Temperature: 1.000000 Total energy: -861.996287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.996287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.596287 (E_RNA) where: Base-Base interactions energy: -474.827 where: short stacking energy: -250.309 Base-Backbone interact. energy: -0.028 local terms energy: -264.740995 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -833.913780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.913780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.913780 (E_RNA) where: Base-Base interactions energy: -479.387 where: short stacking energy: -218.291 Base-Backbone interact. energy: -0.584 local terms energy: -254.942314 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -699.382440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.382440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.182440 (E_RNA) where: Base-Base interactions energy: -376.234 where: short stacking energy: -211.678 Base-Backbone interact. energy: -1.143 local terms energy: -251.806161 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -696.478582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.478582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.078582 (E_RNA) where: Base-Base interactions energy: -387.125 where: short stacking energy: -191.493 Base-Backbone interact. energy: -1.683 local terms energy: -230.270167 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -593.597436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.597436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.997436 (E_RNA) where: Base-Base interactions energy: -359.370 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.991 local terms energy: -184.636244 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: -48.600 (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: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -554.605848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.605848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.005848 (E_RNA) where: Base-Base interactions energy: -300.841 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.728 local terms energy: -195.436476 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: -57.600 (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: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -591.858345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.858345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.058345 (E_RNA) where: Base-Base interactions energy: -313.248 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.272 local terms energy: -186.537967 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: -91.800 (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: 28 Temperature: 1.350000 Total energy: -571.017710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.017710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.017710 (E_RNA) where: Base-Base interactions energy: -292.515 where: short stacking energy: -138.299 Base-Backbone interact. energy: -0.904 local terms energy: -187.598580 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -911.630946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.630946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.830946 (E_RNA) where: Base-Base interactions energy: -584.247 where: short stacking energy: -270.615 Base-Backbone interact. energy: 1.981 local terms energy: -264.564828 where: bonds (distance) C4'-P energy: -60.534 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -61.067 Dist. restrs. and SS energy: -64.800 (S_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: -895.922433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.922433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.522433 (E_RNA) where: Base-Base interactions energy: -554.104 where: short stacking energy: -277.868 Base-Backbone interact. energy: -1.327 local terms energy: -281.091875 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -55.725 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -69.969 Dist. restrs. and SS energy: -59.400 (S_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: 29 Temperature: 1.000000 Total energy: -863.729868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.729868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.129868 (E_RNA) where: Base-Base interactions energy: -480.649 where: short stacking energy: -229.719 Base-Backbone interact. energy: -0.849 local terms energy: -261.631321 where: bonds (distance) C4'-P energy: -57.471 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: -120.600 (S_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: 29 Temperature: 1.050000 Total energy: -854.908722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.908722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.108722 (E_RNA) where: Base-Base interactions energy: -509.492 where: short stacking energy: -240.323 Base-Backbone interact. energy: -3.595 local terms energy: -241.021193 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -55.594 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -698.243412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.243412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.243412 (E_RNA) where: Base-Base interactions energy: -398.646 where: short stacking energy: -215.045 Base-Backbone interact. energy: -0.650 local terms energy: -226.947261 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -655.461261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.461261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.461261 (E_RNA) where: Base-Base interactions energy: -366.569 where: short stacking energy: -185.187 Base-Backbone interact. energy: -0.876 local terms energy: -216.016350 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: -72.000 (S_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: 29 Temperature: 1.200000 Total energy: -617.399968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.399968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.199968 (E_RNA) where: Base-Base interactions energy: -337.849 where: short stacking energy: -173.027 Base-Backbone interact. energy: -1.037 local terms energy: -226.314061 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: -52.200 (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: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -628.199342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.199342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.399342 (E_RNA) where: Base-Base interactions energy: -332.074 where: short stacking energy: -157.999 Base-Backbone interact. energy: -2.109 local terms energy: -202.216898 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: -91.800 (S_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: 29 Temperature: 1.300000 Total energy: -530.798960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.798960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.798960 (E_RNA) where: Base-Base interactions energy: -303.235 where: short stacking energy: -139.288 Base-Backbone interact. energy: 1.870 local terms energy: -175.434454 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: -54.000 (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: 29 Temperature: 1.350000 Total energy: -561.207096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.207096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.207096 (E_RNA) where: Base-Base interactions energy: -294.452 where: short stacking energy: -118.761 Base-Backbone interact. energy: 0.909 local terms energy: -168.664630 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -906.294970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.294970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.294970 (E_RNA) where: Base-Base interactions energy: -563.759 where: short stacking energy: -270.786 Base-Backbone interact. energy: -1.928 local terms energy: -277.608365 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -49.804 tors. eta vs tors. theta energy: -67.631 Dist. restrs. and SS energy: -63.000 (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: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -904.267263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.267263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.467263 (E_RNA) where: Base-Base interactions energy: -579.327 where: short stacking energy: -266.564 Base-Backbone interact. energy: -2.339 local terms energy: -257.801013 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -58.936 Dist. restrs. and SS energy: -64.800 (S_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: 30 Temperature: 1.000000 Total energy: -862.547084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.547084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.947084 (E_RNA) where: Base-Base interactions energy: -474.305 where: short stacking energy: -221.625 Base-Backbone interact. energy: -0.090 local terms energy: -267.552442 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -61.588 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -57.664 Dist. restrs. and SS energy: -120.600 (S_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: 30 Temperature: 1.050000 Total energy: -866.669770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.669770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.869770 (E_RNA) where: Base-Base interactions energy: -517.439 where: short stacking energy: -238.258 Base-Backbone interact. energy: 0.123 local terms energy: -248.553533 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -58.819 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -699.385194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.385194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.585194 (E_RNA) where: Base-Base interactions energy: -395.555 where: short stacking energy: -200.414 Base-Backbone interact. energy: -1.623 local terms energy: -228.407096 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: -73.800 (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: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -673.857958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.857958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.457958 (E_RNA) where: Base-Base interactions energy: -376.857 where: short stacking energy: -181.966 Base-Backbone interact. energy: -0.499 local terms energy: -219.102450 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -642.030816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.030816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.030816 (E_RNA) where: Base-Base interactions energy: -335.766 where: short stacking energy: -159.451 Base-Backbone interact. energy: 2.908 local terms energy: -210.172577 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: -99.000 (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: 30 Temperature: 1.250000 Total energy: -594.671085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.671085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.271085 (E_RNA) where: Base-Base interactions energy: -353.546 where: short stacking energy: -161.400 Base-Backbone interact. energy: -1.084 local terms energy: -189.640856 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -523.763592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.763592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.563592 (E_RNA) where: Base-Base interactions energy: -289.783 where: short stacking energy: -138.389 Base-Backbone interact. energy: 5.014 local terms energy: -186.794410 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: -52.200 (S_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: -512.456136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.456136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.256136 (E_RNA) where: Base-Base interactions energy: -271.162 where: short stacking energy: -129.197 Base-Backbone interact. energy: -1.587 local terms energy: -169.507228 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -11.877 Dist. restrs. and SS energy: -70.200 (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: 31 Temperature: 0.900000 Total energy: -907.182621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.182621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.182621 (E_RNA) where: Base-Base interactions energy: -559.920 where: short stacking energy: -270.039 Base-Backbone interact. energy: -2.201 local terms energy: -282.061244 where: bonds (distance) C4'-P energy: -55.004 bonds (distance) P-C4' energy: -59.653 flat angles C4'-P-C4' energy: -58.350 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -68.826 Dist. restrs. and SS energy: -63.000 (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: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -901.970780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.970780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.170780 (E_RNA) where: Base-Base interactions energy: -580.259 where: short stacking energy: -244.613 Base-Backbone interact. energy: 0.770 local terms energy: -257.681648 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -59.791 Dist. restrs. and SS energy: -64.800 (S_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: 31 Temperature: 1.000000 Total energy: -874.898232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.898232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.498232 (E_RNA) where: Base-Base interactions energy: -493.358 where: short stacking energy: -257.042 Base-Backbone interact. energy: 0.110 local terms energy: -259.249780 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -64.951 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -866.457676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.457676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.257676 (E_RNA) where: Base-Base interactions energy: -518.599 where: short stacking energy: -219.189 Base-Backbone interact. energy: -1.135 local terms energy: -249.523610 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -673.627979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.627979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.027979 (E_RNA) where: Base-Base interactions energy: -375.976 where: short stacking energy: -191.341 Base-Backbone interact. energy: -0.932 local terms energy: -212.119290 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -716.669432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.669432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.069432 (E_RNA) where: Base-Base interactions energy: -393.082 where: short stacking energy: -193.061 Base-Backbone interact. energy: -0.671 local terms energy: -229.316077 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -666.775115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.775115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.975115 (E_RNA) where: Base-Base interactions energy: -365.527 where: short stacking energy: -171.073 Base-Backbone interact. energy: -1.009 local terms energy: -199.438844 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: -100.800 (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: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -613.019930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.019930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.219930 (E_RNA) where: Base-Base interactions energy: -368.311 where: short stacking energy: -157.803 Base-Backbone interact. energy: 1.759 local terms energy: -190.667975 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: -55.800 (S_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: 31 Temperature: 1.300000 Total energy: -516.718497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.718497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.918497 (E_RNA) where: Base-Base interactions energy: -284.169 where: short stacking energy: -144.020 Base-Backbone interact. energy: -0.381 local terms energy: -176.368797 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: -55.800 (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: 31 Temperature: 1.350000 Total energy: -572.388039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.388039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.988039 (E_RNA) where: Base-Base interactions energy: -299.326 where: short stacking energy: -136.179 Base-Backbone interact. energy: -0.183 local terms energy: -186.479107 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: -86.400 (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: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -918.595165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.595165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.595165 (E_RNA) where: Base-Base interactions energy: -581.063 where: short stacking energy: -267.441 Base-Backbone interact. energy: -0.170 local terms energy: -274.362205 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -46.316 tors. eta vs tors. theta energy: -68.491 Dist. restrs. and SS energy: -63.000 (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: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -884.359321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.359321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.559321 (E_RNA) where: Base-Base interactions energy: -550.826 where: short stacking energy: -252.605 Base-Backbone interact. energy: 0.931 local terms energy: -269.664095 where: bonds (distance) C4'-P energy: -55.876 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: -64.800 (S_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: 32 Temperature: 1.000000 Total energy: -893.237318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.237318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.437318 (E_RNA) where: Base-Base interactions energy: -549.651 where: short stacking energy: -257.676 Base-Backbone interact. energy: -1.375 local terms energy: -241.411413 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -818.358978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.358978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.758978 (E_RNA) where: Base-Base interactions energy: -444.387 where: short stacking energy: -210.874 Base-Backbone interact. energy: -0.796 local terms energy: -252.575733 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -48.296 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -727.824040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.824040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.624040 (E_RNA) where: Base-Base interactions energy: -410.871 where: short stacking energy: -204.183 Base-Backbone interact. energy: 1.729 local terms energy: -221.482585 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -680.256931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.256931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.056931 (E_RNA) where: Base-Base interactions energy: -380.150 where: short stacking energy: -178.597 Base-Backbone interact. energy: -2.418 local terms energy: -218.488806 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: -79.200 (S_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: 32 Temperature: 1.200000 Total energy: -699.580618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.580618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.180618 (E_RNA) where: Base-Base interactions energy: -362.564 where: short stacking energy: -179.408 Base-Backbone interact. energy: -1.630 local terms energy: -221.987187 where: bonds (distance) C4'-P energy: -57.998 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -567.126539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.126539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.926539 (E_RNA) where: Base-Base interactions energy: -323.319 where: short stacking energy: -134.842 Base-Backbone interact. energy: -1.120 local terms energy: -181.487460 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: -61.200 (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: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -642.883983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.883983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.883983 (E_RNA) where: Base-Base interactions energy: -345.114 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.860 local terms energy: -197.909711 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -490.378239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.378239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.578239 (E_RNA) where: Base-Base interactions energy: -260.775 where: short stacking energy: -124.149 Base-Backbone interact. energy: -2.194 local terms energy: -171.609027 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -907.415786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.415786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.415786 (E_RNA) where: Base-Base interactions energy: -558.682 where: short stacking energy: -271.234 Base-Backbone interact. energy: -1.148 local terms energy: -284.585972 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -70.588 Dist. restrs. and SS energy: -63.000 (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: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -893.110178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.110178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.510178 (E_RNA) where: Base-Base interactions energy: -558.216 where: short stacking energy: -258.337 Base-Backbone interact. energy: -0.875 local terms energy: -267.419637 where: bonds (distance) C4'-P energy: -62.489 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: -66.600 (S_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: 33 Temperature: 1.000000 Total energy: -907.638245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.638245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.838245 (E_RNA) where: Base-Base interactions energy: -547.540 where: short stacking energy: -248.030 Base-Backbone interact. energy: -2.492 local terms energy: -256.806175 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -844.734473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.734473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.134473 (E_RNA) where: Base-Base interactions energy: -472.025 where: short stacking energy: -225.539 Base-Backbone interact. energy: -2.066 local terms energy: -250.043524 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -55.860 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -732.831965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.831965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.231965 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -210.022 Base-Backbone interact. energy: -2.574 local terms energy: -217.662673 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -747.483319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.483319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.683319 (E_RNA) where: Base-Base interactions energy: -400.771 where: short stacking energy: -205.918 Base-Backbone interact. energy: -3.359 local terms energy: -224.553820 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: -118.800 (S_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: -659.012384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.012384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.612384 (E_RNA) where: Base-Base interactions energy: -370.393 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.929 local terms energy: -210.290646 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: -77.400 (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: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -663.411944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.411944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.411944 (E_RNA) where: Base-Base interactions energy: -367.286 where: short stacking energy: -165.036 Base-Backbone interact. energy: 0.902 local terms energy: -198.027310 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: -99.000 (S_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: 33 Temperature: 1.300000 Total energy: -588.656382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.656382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.056382 (E_RNA) where: Base-Base interactions energy: -326.210 where: short stacking energy: -143.371 Base-Backbone interact. energy: -0.278 local terms energy: -186.568605 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -504.593640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.593640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.393640 (E_RNA) where: Base-Base interactions energy: -260.682 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.771 local terms energy: -190.940975 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: -52.200 (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: 34 Temperature: 0.900000 Total energy: -956.472846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.472846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.672846 (E_RNA) where: Base-Base interactions energy: -612.524 where: short stacking energy: -283.447 Base-Backbone interact. energy: 1.728 local terms energy: -280.876718 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -49.276 tors. eta vs tors. theta energy: -71.759 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -920.130109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.130109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.530109 (E_RNA) where: Base-Base interactions energy: -581.998 where: short stacking energy: -265.696 Base-Backbone interact. energy: -4.369 local terms energy: -267.162687 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: -66.600 (S_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: 34 Temperature: 1.000000 Total energy: -895.425667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.425667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.425667 (E_RNA) where: Base-Base interactions energy: -531.397 where: short stacking energy: -248.724 Base-Backbone interact. energy: -0.715 local terms energy: -264.313817 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -62.759 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -832.204046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.204046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.604046 (E_RNA) where: Base-Base interactions energy: -459.668 where: short stacking energy: -227.472 Base-Backbone interact. energy: -0.092 local terms energy: -251.843895 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -61.070 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -743.341305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.341305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.541305 (E_RNA) where: Base-Base interactions energy: -409.902 where: short stacking energy: -185.733 Base-Backbone interact. energy: -0.618 local terms energy: -214.021963 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -724.652229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.652229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.652229 (E_RNA) where: Base-Base interactions energy: -410.060 where: short stacking energy: -184.728 Base-Backbone interact. energy: -1.218 local terms energy: -196.374395 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: -117.000 (S_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: 34 Temperature: 1.200000 Total energy: -747.208564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.208564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.608564 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -195.471 Base-Backbone interact. energy: -0.764 local terms energy: -222.078022 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: -111.600 (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: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -635.970593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.970593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.970593 (E_RNA) where: Base-Base interactions energy: -349.246 where: short stacking energy: -162.090 Base-Backbone interact. energy: -3.365 local terms energy: -202.359910 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: -81.000 (S_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: -608.511280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.511280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.511280 (E_RNA) where: Base-Base interactions energy: -305.645 where: short stacking energy: -134.831 Base-Backbone interact. energy: 0.773 local terms energy: -204.639898 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -487.456143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.456143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.656143 (E_RNA) where: Base-Base interactions energy: -268.464 where: short stacking energy: -128.002 Base-Backbone interact. energy: -2.093 local terms energy: -161.099080 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -949.832186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.832186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.032186 (E_RNA) where: Base-Base interactions energy: -599.565 where: short stacking energy: -273.059 Base-Backbone interact. energy: -0.054 local terms energy: -285.413189 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -63.531 flat angles C4'-P-C4' energy: -66.200 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -69.792 Dist. restrs. and SS energy: -64.800 (S_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: 35 Temperature: 0.950000 Total energy: -936.087238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.087238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.887238 (E_RNA) where: Base-Base interactions energy: -572.355 where: short stacking energy: -273.067 Base-Backbone interact. energy: 0.174 local terms energy: -266.706564 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -61.719 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -66.337 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -851.480457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.480457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.880457 (E_RNA) where: Base-Base interactions energy: -542.330 where: short stacking energy: -227.960 Base-Backbone interact. energy: 3.707 local terms energy: -246.257044 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -860.551214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.551214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.151214 (E_RNA) where: Base-Base interactions energy: -492.382 where: short stacking energy: -230.413 Base-Backbone interact. energy: -0.949 local terms energy: -244.820386 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -55.067 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -773.852653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.852653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.252653 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -190.658 Base-Backbone interact. energy: -3.551 local terms energy: -233.387036 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -760.378315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.378315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.978315 (E_RNA) where: Base-Base interactions energy: -413.042 where: short stacking energy: -186.621 Base-Backbone interact. energy: -1.356 local terms energy: -223.580672 where: bonds (distance) C4'-P energy: -57.288 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -758.905202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.905202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.505202 (E_RNA) where: Base-Base interactions energy: -405.953 where: short stacking energy: -199.684 Base-Backbone interact. energy: -2.863 local terms energy: -227.689290 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -655.445834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.445834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.845834 (E_RNA) where: Base-Base interactions energy: -353.970 where: short stacking energy: -166.936 Base-Backbone interact. energy: -1.650 local terms energy: -197.225348 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: -102.600 (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: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -603.931374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.931374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.731374 (E_RNA) where: Base-Base interactions energy: -336.742 where: short stacking energy: -153.794 Base-Backbone interact. energy: -1.183 local terms energy: -195.807284 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: -70.200 (S_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: 35 Temperature: 1.350000 Total energy: -521.097834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.097834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.497834 (E_RNA) where: Base-Base interactions energy: -279.401 where: short stacking energy: -124.157 Base-Backbone interact. energy: -0.866 local terms energy: -183.231422 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: -57.600 (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: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -947.524233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.524233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.724233 (E_RNA) where: Base-Base interactions energy: -574.946 where: short stacking energy: -269.242 Base-Backbone interact. energy: 0.683 local terms energy: -272.460988 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -62.047 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -65.882 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -921.275548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.275548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.875548 (E_RNA) where: Base-Base interactions energy: -582.518 where: short stacking energy: -270.789 Base-Backbone interact. energy: 1.129 local terms energy: -271.485753 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -63.050 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -60.751 Dist. restrs. and SS energy: -68.400 (S_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: 36 Temperature: 1.000000 Total energy: -883.711258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.711258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.111258 (E_RNA) where: Base-Base interactions energy: -517.349 where: short stacking energy: -243.131 Base-Backbone interact. energy: -0.524 local terms energy: -245.238096 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -62.575 Dist. restrs. and SS energy: -120.600 (S_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: 36 Temperature: 1.050000 Total energy: -845.327974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.327974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.527974 (E_RNA) where: Base-Base interactions energy: -552.683 where: short stacking energy: -234.207 Base-Backbone interact. energy: -2.263 local terms energy: -225.581735 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -55.152 Dist. restrs. and SS energy: -64.800 (S_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: 36 Temperature: 1.100000 Total energy: -803.204503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.204503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.204503 (E_RNA) where: Base-Base interactions energy: -445.190 where: short stacking energy: -202.764 Base-Backbone interact. energy: 0.853 local terms energy: -241.867983 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -737.723415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.723415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.723415 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -188.243 Base-Backbone interact. energy: 3.119 local terms energy: -200.145952 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: -117.000 (S_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: 36 Temperature: 1.200000 Total energy: -708.308158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.308158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.108158 (E_RNA) where: Base-Base interactions energy: -388.628 where: short stacking energy: -177.507 Base-Backbone interact. energy: 1.305 local terms energy: -214.785326 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -54.003 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -758.245881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.245881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.245881 (E_RNA) where: Base-Base interactions energy: -425.950 where: short stacking energy: -200.308 Base-Backbone interact. energy: 0.697 local terms energy: -215.992755 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -625.232603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.232603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.232603 (E_RNA) where: Base-Base interactions energy: -363.645 where: short stacking energy: -176.365 Base-Backbone interact. energy: -0.232 local terms energy: -189.355420 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: -72.000 (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: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -475.385958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.385958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.185958 (E_RNA) where: Base-Base interactions energy: -246.544 where: short stacking energy: -115.736 Base-Backbone interact. energy: -1.958 local terms energy: -156.683328 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -4.198 Dist. restrs. and SS energy: -70.200 (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: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -958.375543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.375543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.575543 (E_RNA) where: Base-Base interactions energy: -574.541 where: short stacking energy: -263.809 Base-Backbone interact. energy: -2.579 local terms energy: -280.454717 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -57.526 flat angles C4'-P-C4' energy: -62.004 flat angles P-C4'-P energy: -45.448 tors. eta vs tors. theta energy: -66.491 Dist. restrs. and SS energy: -100.800 (S_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: 37 Temperature: 0.950000 Total energy: -928.891582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.891582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.291582 (E_RNA) where: Base-Base interactions energy: -595.780 where: short stacking energy: -256.651 Base-Backbone interact. energy: -2.354 local terms energy: -264.157482 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -64.826 Dist. restrs. and SS energy: -66.600 (S_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: 37 Temperature: 1.000000 Total energy: -900.731944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.731944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.131944 (E_RNA) where: Base-Base interactions energy: -493.233 where: short stacking energy: -227.701 Base-Backbone interact. energy: -0.776 local terms energy: -286.122412 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -67.999 flat angles P-C4'-P energy: -46.814 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: -120.600 (S_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: 37 Temperature: 1.050000 Total energy: -807.773489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.773489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.973489 (E_RNA) where: Base-Base interactions energy: -461.070 where: short stacking energy: -219.404 Base-Backbone interact. energy: -0.652 local terms energy: -227.251077 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -752.982703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.982703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.182703 (E_RNA) where: Base-Base interactions energy: -463.321 where: short stacking energy: -206.870 Base-Backbone interact. energy: -0.946 local terms energy: -223.915517 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -57.186 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: -64.800 (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: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -749.314448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.314448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.714448 (E_RNA) where: Base-Base interactions energy: -414.637 where: short stacking energy: -192.765 Base-Backbone interact. energy: -0.812 local terms energy: -222.264776 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -58.435 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -725.576491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.576491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.176491 (E_RNA) where: Base-Base interactions energy: -404.270 where: short stacking energy: -214.250 Base-Backbone interact. energy: -1.072 local terms energy: -224.834729 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: -95.400 (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: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -746.657957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.657957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.057957 (E_RNA) where: Base-Base interactions energy: -419.032 where: short stacking energy: -177.035 Base-Backbone interact. energy: 2.399 local terms energy: -209.424656 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -615.758291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.758291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.758291 (E_RNA) where: Base-Base interactions energy: -345.743 where: short stacking energy: -176.466 Base-Backbone interact. energy: -0.690 local terms energy: -197.325027 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: -72.000 (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: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -502.444064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.444064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.644064 (E_RNA) where: Base-Base interactions energy: -257.987 where: short stacking energy: -119.716 Base-Backbone interact. energy: 1.060 local terms energy: -162.716738 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: -82.800 (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: 38 Temperature: 0.900000 Total energy: -951.714903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.714903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.714903 (E_RNA) where: Base-Base interactions energy: -579.136 where: short stacking energy: -265.958 Base-Backbone interact. energy: 0.213 local terms energy: -273.792157 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -60.698 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -68.139 Dist. restrs. and SS energy: -99.000 (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: 38 Temperature: 0.950000 Total energy: -902.023003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.023003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.223003 (E_RNA) where: Base-Base interactions energy: -576.080 where: short stacking energy: -256.651 Base-Backbone interact. energy: -0.020 local terms energy: -261.123248 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -56.430 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -60.381 Dist. restrs. and SS energy: -64.800 (S_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: 38 Temperature: 1.000000 Total energy: -902.415624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.415624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.015624 (E_RNA) where: Base-Base interactions energy: -518.681 where: short stacking energy: -237.370 Base-Backbone interact. energy: -1.878 local terms energy: -259.456177 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -59.244 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -60.278 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -837.125585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.125585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.725585 (E_RNA) where: Base-Base interactions energy: -466.150 where: short stacking energy: -223.803 Base-Backbone interact. energy: 0.619 local terms energy: -249.194570 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -798.190086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.190086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.190086 (E_RNA) where: Base-Base interactions energy: -496.743 where: short stacking energy: -216.236 Base-Backbone interact. energy: -1.497 local terms energy: -236.950774 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -60.555 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -756.779598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.779598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.179598 (E_RNA) where: Base-Base interactions energy: -413.120 where: short stacking energy: -203.441 Base-Backbone interact. energy: 0.107 local terms energy: -232.166391 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -772.191300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.191300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.391300 (E_RNA) where: Base-Base interactions energy: -436.939 where: short stacking energy: -192.900 Base-Backbone interact. energy: -1.266 local terms energy: -215.187013 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -680.217894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.217894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.817894 (E_RNA) where: Base-Base interactions energy: -371.174 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.318 local terms energy: -204.325530 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -566.055818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.055818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.255818 (E_RNA) where: Base-Base interactions energy: -320.037 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.875 local terms energy: -162.343386 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: -82.800 (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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -565.661494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.661494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.261494 (E_RNA) where: Base-Base interactions energy: -303.048 where: short stacking energy: -135.592 Base-Backbone interact. energy: -1.331 local terms energy: -192.883103 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -952.987505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.987505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.187505 (E_RNA) where: Base-Base interactions energy: -564.507 where: short stacking energy: -266.200 Base-Backbone interact. energy: -0.597 local terms energy: -287.083620 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -74.850 Dist. restrs. and SS energy: -100.800 (S_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: -942.968279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.968279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.168279 (E_RNA) where: Base-Base interactions energy: -613.937 where: short stacking energy: -271.107 Base-Backbone interact. energy: -0.496 local terms energy: -263.735529 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: -64.800 (S_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: 39 Temperature: 1.000000 Total energy: -899.871197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.871197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.271197 (E_RNA) where: Base-Base interactions energy: -513.391 where: short stacking energy: -241.261 Base-Backbone interact. energy: 0.313 local terms energy: -266.192884 where: bonds (distance) C4'-P energy: -56.878 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -42.460 tors. eta vs tors. theta energy: -54.721 Dist. restrs. and SS energy: -120.600 (S_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: 39 Temperature: 1.050000 Total energy: -784.572644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.572644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.772644 (E_RNA) where: Base-Base interactions energy: -475.530 where: short stacking energy: -203.800 Base-Backbone interact. energy: -1.530 local terms energy: -242.712982 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -58.549 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: -64.800 (S_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: 39 Temperature: 1.100000 Total energy: -813.485677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.485677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.685677 (E_RNA) where: Base-Base interactions energy: -462.554 where: short stacking energy: -211.117 Base-Backbone interact. energy: -1.056 local terms energy: -231.075098 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -737.830442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.830442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.030442 (E_RNA) where: Base-Base interactions energy: -398.068 where: short stacking energy: -190.171 Base-Backbone interact. energy: -0.364 local terms energy: -229.598546 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: -109.800 (S_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: 39 Temperature: 1.200000 Total energy: -756.360168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.360168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.560168 (E_RNA) where: Base-Base interactions energy: -412.740 where: short stacking energy: -200.137 Base-Backbone interact. energy: -0.210 local terms energy: -224.610061 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -606.232269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.232269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.632269 (E_RNA) where: Base-Base interactions energy: -334.685 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.930 local terms energy: -177.017301 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: -93.600 (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: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -678.544671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.544671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.544671 (E_RNA) where: Base-Base interactions energy: -368.577 where: short stacking energy: -163.412 Base-Backbone interact. energy: 0.653 local terms energy: -193.620657 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: -117.000 (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: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -525.902473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.902473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.702473 (E_RNA) where: Base-Base interactions energy: -274.564 where: short stacking energy: -134.561 Base-Backbone interact. energy: -0.881 local terms energy: -180.257977 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -17.721 Dist. restrs. and SS energy: -70.200 (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: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -944.570415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.570415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.770415 (E_RNA) where: Base-Base interactions energy: -561.140 where: short stacking energy: -255.964 Base-Backbone interact. energy: -0.511 local terms energy: -282.119519 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -61.360 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: -100.800 (S_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: 40 Temperature: 0.950000 Total energy: -936.856052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.856052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.056052 (E_RNA) where: Base-Base interactions energy: -596.615 where: short stacking energy: -264.040 Base-Backbone interact. energy: -0.513 local terms energy: -274.927899 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -59.125 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -65.799 Dist. restrs. and SS energy: -64.800 (S_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: 40 Temperature: 1.000000 Total energy: -917.032284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.032284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.432284 (E_RNA) where: Base-Base interactions energy: -535.476 where: short stacking energy: -255.541 Base-Backbone interact. energy: -0.671 local terms energy: -260.285084 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -59.482 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: -120.600 (S_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: 40 Temperature: 1.050000 Total energy: -795.634633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.634633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.634633 (E_RNA) where: Base-Base interactions energy: -496.840 where: short stacking energy: -213.262 Base-Backbone interact. energy: -1.551 local terms energy: -234.243369 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -55.007 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -852.870068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.870068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.470068 (E_RNA) where: Base-Base interactions energy: -492.095 where: short stacking energy: -238.489 Base-Backbone interact. energy: -2.623 local terms energy: -235.752035 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -55.635 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -742.602911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.602911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.202911 (E_RNA) where: Base-Base interactions energy: -398.059 where: short stacking energy: -193.019 Base-Backbone interact. energy: -1.057 local terms energy: -230.086424 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -746.025563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.025563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.425563 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -178.085 Base-Backbone interact. energy: 1.032 local terms energy: -228.619034 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -57.692 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -642.799535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.799535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.799535 (E_RNA) where: Base-Base interactions energy: -330.040 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.236 local terms energy: -213.523091 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: -99.000 (S_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: 40 Temperature: 1.300000 Total energy: -702.253384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.253384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.853384 (E_RNA) where: Base-Base interactions energy: -393.162 where: short stacking energy: -165.741 Base-Backbone interact. energy: -1.013 local terms energy: -185.677671 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -530.878883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.878883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.678883 (E_RNA) where: Base-Base interactions energy: -286.886 where: short stacking energy: -140.983 Base-Backbone interact. energy: 1.224 local terms energy: -175.016913 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: -70.200 (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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -954.610963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.610963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.810963 (E_RNA) where: Base-Base interactions energy: -581.941 where: short stacking energy: -262.208 Base-Backbone interact. energy: -3.096 local terms energy: -268.773378 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -65.264 Dist. restrs. and SS energy: -100.800 (S_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: 41 Temperature: 0.950000 Total energy: -906.148316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.148316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.348316 (E_RNA) where: Base-Base interactions energy: -572.049 where: short stacking energy: -248.614 Base-Backbone interact. energy: -0.745 local terms energy: -268.554389 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -58.573 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -65.442 Dist. restrs. and SS energy: -64.800 (S_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: 41 Temperature: 1.000000 Total energy: -916.827564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.827564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.027564 (E_RNA) where: Base-Base interactions energy: -539.720 where: short stacking energy: -249.772 Base-Backbone interact. energy: -0.789 local terms energy: -257.518756 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -62.490 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -881.736805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.736805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.136805 (E_RNA) where: Base-Base interactions energy: -508.467 where: short stacking energy: -218.089 Base-Backbone interact. energy: -1.823 local terms energy: -250.846752 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -43.408 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -778.540308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.540308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.540308 (E_RNA) where: Base-Base interactions energy: -499.962 where: short stacking energy: -220.021 Base-Backbone interact. energy: 1.569 local terms energy: -217.147838 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -785.101932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.101932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.501932 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -208.013 Base-Backbone interact. energy: -0.361 local terms energy: -236.889221 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -714.364639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.364639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.364639 (E_RNA) where: Base-Base interactions energy: -396.147 where: short stacking energy: -201.876 Base-Backbone interact. energy: 1.948 local terms energy: -212.165404 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: -108.000 (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: 41 Temperature: 1.250000 Total energy: -750.865284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.865284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.465284 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -193.114 Base-Backbone interact. energy: 0.252 local terms energy: -210.440448 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -633.327460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.327460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.727460 (E_RNA) where: Base-Base interactions energy: -338.673 where: short stacking energy: -170.894 Base-Backbone interact. energy: 0.829 local terms energy: -192.883701 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -526.423128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.423128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.223128 (E_RNA) where: Base-Base interactions energy: -277.717 where: short stacking energy: -136.889 Base-Backbone interact. energy: -1.285 local terms energy: -177.221225 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: -70.200 (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: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -968.956829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.956829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.956829 (E_RNA) where: Base-Base interactions energy: -576.171 where: short stacking energy: -271.943 Base-Backbone interact. energy: -1.215 local terms energy: -292.570996 where: bonds (distance) C4'-P energy: -58.593 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -61.123 flat angles P-C4'-P energy: -43.584 tors. eta vs tors. theta energy: -69.226 Dist. restrs. and SS energy: -99.000 (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: 42 Temperature: 0.950000 Total energy: -932.863697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.863697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.063697 (E_RNA) where: Base-Base interactions energy: -593.857 where: short stacking energy: -269.387 Base-Backbone interact. energy: -2.929 local terms energy: -271.277317 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -63.375 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -70.239 Dist. restrs. and SS energy: -64.800 (S_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: 42 Temperature: 1.000000 Total energy: -935.775281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.775281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.975281 (E_RNA) where: Base-Base interactions energy: -547.915 where: short stacking energy: -261.584 Base-Backbone interact. energy: -0.589 local terms energy: -268.470776 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -57.755 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -67.024 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -895.010804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.010804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.610804 (E_RNA) where: Base-Base interactions energy: -514.821 where: short stacking energy: -248.353 Base-Backbone interact. energy: 2.325 local terms energy: -260.114253 where: bonds (distance) C4'-P energy: -57.133 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -58.080 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -805.548441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.548441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.948441 (E_RNA) where: Base-Base interactions energy: -447.905 where: short stacking energy: -214.348 Base-Backbone interact. energy: -0.495 local terms energy: -236.548970 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -55.160 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -739.586794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.586794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.786794 (E_RNA) where: Base-Base interactions energy: -452.708 where: short stacking energy: -205.406 Base-Backbone interact. energy: 1.993 local terms energy: -224.072046 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: -64.800 (S_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: 42 Temperature: 1.200000 Total energy: -740.151547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.151547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.751547 (E_RNA) where: Base-Base interactions energy: -411.267 where: short stacking energy: -188.581 Base-Backbone interact. energy: 0.409 local terms energy: -206.893728 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -694.355439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.355439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.155439 (E_RNA) where: Base-Base interactions energy: -382.112 where: short stacking energy: -169.568 Base-Backbone interact. energy: 0.638 local terms energy: -206.681287 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -655.936741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.936741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.536741 (E_RNA) where: Base-Base interactions energy: -361.520 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.862 local terms energy: -189.153916 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -583.640155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.640155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.840155 (E_RNA) where: Base-Base interactions energy: -317.844 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.052 local terms energy: -182.944568 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: -82.800 (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: 43 Temperature: 0.900000 Total energy: -979.380894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.380894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.580894 (E_RNA) where: Base-Base interactions energy: -598.973 where: short stacking energy: -276.460 Base-Backbone interact. energy: -1.035 local terms energy: -278.572776 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -48.455 tors. eta vs tors. theta energy: -65.357 Dist. restrs. and SS energy: -100.800 (S_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: 43 Temperature: 0.950000 Total energy: -966.276864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.276864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.876864 (E_RNA) where: Base-Base interactions energy: -569.401 where: short stacking energy: -255.574 Base-Backbone interact. energy: 0.530 local terms energy: -275.005375 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -65.253 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -899.575489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.575489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.575489 (E_RNA) where: Base-Base interactions energy: -568.086 where: short stacking energy: -279.112 Base-Backbone interact. energy: -0.541 local terms energy: -267.949007 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -62.687 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -66.612 Dist. restrs. and SS energy: -63.000 (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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -912.412356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.412356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.012356 (E_RNA) where: Base-Base interactions energy: -527.399 where: short stacking energy: -240.081 Base-Backbone interact. energy: -1.454 local terms energy: -261.159133 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -62.627 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -63.581 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -835.263300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.263300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.663300 (E_RNA) where: Base-Base interactions energy: -467.160 where: short stacking energy: -235.227 Base-Backbone interact. energy: 0.590 local terms energy: -248.093339 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -59.039 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -806.559966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.559966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.559966 (E_RNA) where: Base-Base interactions energy: -437.575 where: short stacking energy: -213.912 Base-Backbone interact. energy: -0.158 local terms energy: -251.827605 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -62.780 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: -117.000 (S_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: 43 Temperature: 1.200000 Total energy: -679.063211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.063211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.663211 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -170.636 Base-Backbone interact. energy: -1.535 local terms energy: -212.552242 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: -68.400 (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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -722.987327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.987327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.987327 (E_RNA) where: Base-Base interactions energy: -393.511 where: short stacking energy: -166.180 Base-Backbone interact. energy: -3.163 local terms energy: -209.312611 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -710.050868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.050868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.850868 (E_RNA) where: Base-Base interactions energy: -404.587 where: short stacking energy: -185.669 Base-Backbone interact. energy: 0.535 local terms energy: -199.799372 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -610.546097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.546097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.746097 (E_RNA) where: Base-Base interactions energy: -319.340 where: short stacking energy: -144.984 Base-Backbone interact. energy: -0.862 local terms energy: -189.544313 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: -100.800 (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: 44 Temperature: 0.900000 Total energy: -992.677639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.677639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.677639 (E_RNA) where: Base-Base interactions energy: -609.048 where: short stacking energy: -279.895 Base-Backbone interact. energy: -0.901 local terms energy: -283.729183 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -61.554 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -68.947 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -953.864240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.864240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.464240 (E_RNA) where: Base-Base interactions energy: -563.150 where: short stacking energy: -265.974 Base-Backbone interact. energy: -0.557 local terms energy: -267.757565 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -68.719 Dist. restrs. and SS energy: -122.400 (S_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: 44 Temperature: 1.000000 Total energy: -898.557718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.557718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.757718 (E_RNA) where: Base-Base interactions energy: -569.656 where: short stacking energy: -254.887 Base-Backbone interact. energy: -1.008 local terms energy: -263.093692 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -64.750 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -64.545 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -939.192784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.192784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.592784 (E_RNA) where: Base-Base interactions energy: -560.659 where: short stacking energy: -244.847 Base-Backbone interact. energy: -0.333 local terms energy: -257.601233 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -55.712 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -810.794812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.794812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.994812 (E_RNA) where: Base-Base interactions energy: -446.583 where: short stacking energy: -199.331 Base-Backbone interact. energy: -1.578 local terms energy: -243.833487 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -797.322241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.322241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.722241 (E_RNA) where: Base-Base interactions energy: -441.319 where: short stacking energy: -208.633 Base-Backbone interact. energy: -2.451 local terms energy: -232.951908 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -60.054 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -695.171578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.171578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.571578 (E_RNA) where: Base-Base interactions energy: -425.799 where: short stacking energy: -186.628 Base-Backbone interact. energy: -1.592 local terms energy: -192.180552 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: -75.600 (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: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -714.165337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.165337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.965337 (E_RNA) where: Base-Base interactions energy: -398.064 where: short stacking energy: -183.941 Base-Backbone interact. energy: -0.840 local terms energy: -200.060994 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -664.096273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.096273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.096273 (E_RNA) where: Base-Base interactions energy: -357.560 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.683 local terms energy: -206.852856 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -601.881874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.281874 (E_RNA) where: Base-Base interactions energy: -332.172 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.811 local terms energy: -175.299348 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: -93.600 (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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -996.268981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.268981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.468981 (E_RNA) where: Base-Base interactions energy: -603.042 where: short stacking energy: -292.738 Base-Backbone interact. energy: -1.256 local terms energy: -291.170990 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -54.706 flat angles C4'-P-C4' energy: -61.685 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -78.631 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -978.831722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.831722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.831722 (E_RNA) where: Base-Base interactions energy: -592.282 where: short stacking energy: -272.402 Base-Backbone interact. energy: -0.723 local terms energy: -268.826833 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -68.668 Dist. restrs. and SS energy: -117.000 (S_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: 45 Temperature: 1.000000 Total energy: -909.480258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.480258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.680258 (E_RNA) where: Base-Base interactions energy: -597.004 where: short stacking energy: -270.667 Base-Backbone interact. energy: -0.494 local terms energy: -247.182105 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -66.482 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -924.042288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.042288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.642288 (E_RNA) where: Base-Base interactions energy: -550.688 where: short stacking energy: -243.459 Base-Backbone interact. energy: -1.835 local terms energy: -249.119005 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -60.316 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -56.585 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -835.773075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.773075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.373075 (E_RNA) where: Base-Base interactions energy: -482.449 where: short stacking energy: -226.877 Base-Backbone interact. energy: -1.847 local terms energy: -229.077457 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: -122.400 (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: 45 Temperature: 1.150000 Total energy: -766.623578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.623578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.623578 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -194.222 Base-Backbone interact. energy: -1.384 local terms energy: -211.144170 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: -117.000 (S_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: -711.269520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.269520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.069520 (E_RNA) where: Base-Base interactions energy: -434.092 where: short stacking energy: -196.985 Base-Backbone interact. energy: -1.093 local terms energy: -196.885019 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: -79.200 (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: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -699.492317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.492317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.892317 (E_RNA) where: Base-Base interactions energy: -371.109 where: short stacking energy: -157.097 Base-Backbone interact. energy: -2.228 local terms energy: -205.555193 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: -120.600 (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: 45 Temperature: 1.300000 Total energy: -665.955324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.955324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.755324 (E_RNA) where: Base-Base interactions energy: -355.248 where: short stacking energy: -161.662 Base-Backbone interact. energy: 2.016 local terms energy: -206.523570 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: -106.200 (S_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: 45 Temperature: 1.350000 Total energy: -645.698896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.698896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.698896 (E_RNA) where: Base-Base interactions energy: -357.049 where: short stacking energy: -175.125 Base-Backbone interact. energy: -0.604 local terms energy: -189.045397 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1008.228462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.228462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.228462 (E_RNA) where: Base-Base interactions energy: -607.490 where: short stacking energy: -292.154 Base-Backbone interact. energy: -0.580 local terms energy: -301.158743 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -64.818 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -77.435 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -978.258623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.258623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.658623 (E_RNA) where: Base-Base interactions energy: -582.249 where: short stacking energy: -250.926 Base-Backbone interact. energy: -2.243 local terms energy: -273.166566 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -64.399 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -916.493713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.493713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.093713 (E_RNA) where: Base-Base interactions energy: -535.495 where: short stacking energy: -237.634 Base-Backbone interact. energy: -1.268 local terms energy: -257.331150 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -61.198 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -901.415451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.415451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.615451 (E_RNA) where: Base-Base interactions energy: -583.806 where: short stacking energy: -261.549 Base-Backbone interact. energy: -1.009 local terms energy: -251.800952 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -62.272 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -813.099608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.099608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.299608 (E_RNA) where: Base-Base interactions energy: -466.508 where: short stacking energy: -193.976 Base-Backbone interact. energy: -0.915 local terms energy: -226.876344 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -829.442727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.442727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.042727 (E_RNA) where: Base-Base interactions energy: -456.213 where: short stacking energy: -219.001 Base-Backbone interact. energy: -1.154 local terms energy: -249.675434 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -45.017 tors. eta vs tors. theta energy: -54.233 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -747.053167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.053167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.853167 (E_RNA) where: Base-Base interactions energy: -466.866 where: short stacking energy: -211.241 Base-Backbone interact. energy: 1.684 local terms energy: -202.671348 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: -79.200 (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: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -717.554029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.554029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.754029 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -186.190 Base-Backbone interact. energy: -0.852 local terms energy: -194.280627 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -634.795788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.795788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.995788 (E_RNA) where: Base-Base interactions energy: -347.059 where: short stacking energy: -145.550 Base-Backbone interact. energy: 0.467 local terms energy: -187.403462 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -56.036 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -654.943993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.943993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.943993 (E_RNA) where: Base-Base interactions energy: -360.798 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.490 local terms energy: -194.656607 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -989.515221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.515221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.715221 (E_RNA) where: Base-Base interactions energy: -598.606 where: short stacking energy: -281.505 Base-Backbone interact. energy: -1.466 local terms energy: -288.642959 where: bonds (distance) C4'-P energy: -57.928 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -60.626 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -72.334 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1008.143014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.143014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.743014 (E_RNA) where: Base-Base interactions energy: -608.787 where: short stacking energy: -260.346 Base-Backbone interact. energy: -1.849 local terms energy: -275.106281 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -71.131 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -932.725614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.725614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.125614 (E_RNA) where: Base-Base interactions energy: -553.896 where: short stacking energy: -259.352 Base-Backbone interact. energy: -2.328 local terms energy: -255.901280 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -60.862 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -896.480465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.480465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.280465 (E_RNA) where: Base-Base interactions energy: -535.152 where: short stacking energy: -224.503 Base-Backbone interact. energy: -0.566 local terms energy: -245.562442 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -57.613 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -839.133631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.133631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.333631 (E_RNA) where: Base-Base interactions energy: -539.744 where: short stacking energy: -243.934 Base-Backbone interact. energy: -1.638 local terms energy: -232.951914 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -55.157 Dist. restrs. and SS energy: -64.800 (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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -790.188056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.188056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.588056 (E_RNA) where: Base-Base interactions energy: -433.006 where: short stacking energy: -213.862 Base-Backbone interact. energy: -0.243 local terms energy: -236.338592 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -668.832632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.832632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.832632 (E_RNA) where: Base-Base interactions energy: -383.754 where: short stacking energy: -192.484 Base-Backbone interact. energy: 3.864 local terms energy: -216.942730 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: -72.000 (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: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -709.020597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.020597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.220597 (E_RNA) where: Base-Base interactions energy: -403.773 where: short stacking energy: -178.965 Base-Backbone interact. energy: -0.976 local terms energy: -185.471335 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -664.843129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.843129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.643129 (E_RNA) where: Base-Base interactions energy: -383.079 where: short stacking energy: -167.558 Base-Backbone interact. energy: 0.697 local terms energy: -185.261055 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -663.470519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.470519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.270519 (E_RNA) where: Base-Base interactions energy: -369.367 where: short stacking energy: -179.087 Base-Backbone interact. energy: 2.487 local terms energy: -199.390025 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: -97.200 (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: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -991.422358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.422358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.622358 (E_RNA) where: Base-Base interactions energy: -593.861 where: short stacking energy: -260.172 Base-Backbone interact. energy: -1.950 local terms energy: -276.810898 where: bonds (distance) C4'-P energy: -56.187 bonds (distance) P-C4' energy: -54.657 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -72.486 Dist. restrs. and SS energy: -118.800 (S_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: 48 Temperature: 0.950000 Total energy: -975.607144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.607144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.807144 (E_RNA) where: Base-Base interactions energy: -580.606 where: short stacking energy: -270.352 Base-Backbone interact. energy: -1.433 local terms energy: -292.767598 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -59.483 flat angles C4'-P-C4' energy: -66.249 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -76.050 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -885.572760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.572760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.172760 (E_RNA) where: Base-Base interactions energy: -501.253 where: short stacking energy: -224.331 Base-Backbone interact. energy: -0.867 local terms energy: -261.052605 where: bonds (distance) C4'-P energy: -55.546 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -898.385596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.385596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.585596 (E_RNA) where: Base-Base interactions energy: -515.626 where: short stacking energy: -254.954 Base-Backbone interact. energy: -0.730 local terms energy: -263.229985 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -59.101 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -869.740216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.740216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.940216 (E_RNA) where: Base-Base interactions energy: -560.414 where: short stacking energy: -247.915 Base-Backbone interact. energy: -1.305 local terms energy: -243.221530 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -56.998 Dist. restrs. and SS energy: -64.800 (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: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -776.816079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.816079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.416079 (E_RNA) where: Base-Base interactions energy: -427.046 where: short stacking energy: -207.267 Base-Backbone interact. energy: -1.477 local terms energy: -225.893205 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -731.120242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.120242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.920242 (E_RNA) where: Base-Base interactions energy: -406.224 where: short stacking energy: -194.401 Base-Backbone interact. energy: -1.824 local terms energy: -207.872493 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -625.524545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.524545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.124545 (E_RNA) where: Base-Base interactions energy: -361.999 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.922 local terms energy: -185.203439 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -664.744046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.744046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.744046 (E_RNA) where: Base-Base interactions energy: -350.486 where: short stacking energy: -175.349 Base-Backbone interact. energy: 0.040 local terms energy: -215.298429 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: -99.000 (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: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -675.084503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.084503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.084503 (E_RNA) where: Base-Base interactions energy: -357.621 where: short stacking energy: -149.253 Base-Backbone interact. energy: -2.799 local terms energy: -215.664491 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -997.901096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.901096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.301096 (E_RNA) where: Base-Base interactions energy: -584.927 where: short stacking energy: -265.671 Base-Backbone interact. energy: -1.944 local terms energy: -290.429987 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -67.862 Dist. restrs. and SS energy: -120.600 (S_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: -994.217348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.217348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.217348 (E_RNA) where: Base-Base interactions energy: -610.982 where: short stacking energy: -288.117 Base-Backbone interact. energy: -1.125 local terms energy: -283.110705 where: bonds (distance) C4'-P energy: -58.550 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -79.106 Dist. restrs. and SS energy: -99.000 (S_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: 49 Temperature: 1.000000 Total energy: -909.242383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.242383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.642383 (E_RNA) where: Base-Base interactions energy: -535.310 where: short stacking energy: -247.863 Base-Backbone interact. energy: -0.540 local terms energy: -252.792445 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -63.371 Dist. restrs. and SS energy: -120.600 (S_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: 49 Temperature: 1.050000 Total energy: -876.174167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.174167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.574167 (E_RNA) where: Base-Base interactions energy: -507.918 where: short stacking energy: -233.555 Base-Backbone interact. energy: -0.698 local terms energy: -246.958810 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -852.799918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.799918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.799918 (E_RNA) where: Base-Base interactions energy: -541.048 where: short stacking energy: -249.844 Base-Backbone interact. energy: 0.452 local terms energy: -249.203926 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -61.385 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -58.720 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -804.373431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.373431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.973431 (E_RNA) where: Base-Base interactions energy: -445.639 where: short stacking energy: -216.523 Base-Backbone interact. energy: -1.688 local terms energy: -234.646490 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -730.457276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.457276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.457276 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -184.050 Base-Backbone interact. energy: -1.974 local terms energy: -217.738554 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -663.392978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.392978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.392978 (E_RNA) where: Base-Base interactions energy: -375.150 where: short stacking energy: -163.214 Base-Backbone interact. energy: -1.156 local terms energy: -188.086763 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -643.954552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.954552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.554552 (E_RNA) where: Base-Base interactions energy: -367.987 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.820 local terms energy: -197.747841 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -668.882306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.882306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.082306 (E_RNA) where: Base-Base interactions energy: -377.978 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.196 local terms energy: -189.908112 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1004.255309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.255309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.655309 (E_RNA) where: Base-Base interactions energy: -595.381 where: short stacking energy: -273.595 Base-Backbone interact. energy: -3.025 local terms energy: -285.249763 where: bonds (distance) C4'-P energy: -55.455 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -64.703 flat angles P-C4'-P energy: -47.930 tors. eta vs tors. theta energy: -67.452 Dist. restrs. and SS energy: -120.600 (S_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: 50 Temperature: 0.950000 Total energy: -992.682977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.682977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.882977 (E_RNA) where: Base-Base interactions energy: -603.139 where: short stacking energy: -296.386 Base-Backbone interact. energy: -0.768 local terms energy: -287.975237 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -82.867 Dist. restrs. and SS energy: -100.800 (S_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: 50 Temperature: 1.000000 Total energy: -930.418194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.418194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.818194 (E_RNA) where: Base-Base interactions energy: -534.792 where: short stacking energy: -264.156 Base-Backbone interact. energy: -2.710 local terms energy: -272.315685 where: bonds (distance) C4'-P energy: -55.765 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -892.079884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.079884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.479884 (E_RNA) where: Base-Base interactions energy: -516.285 where: short stacking energy: -249.817 Base-Backbone interact. energy: -1.979 local terms energy: -253.216180 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -69.600 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -817.286930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.286930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.686930 (E_RNA) where: Base-Base interactions energy: -463.692 where: short stacking energy: -223.508 Base-Backbone interact. energy: 0.271 local terms energy: -233.266238 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -827.466491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.466491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.666491 (E_RNA) where: Base-Base interactions energy: -515.773 where: short stacking energy: -230.533 Base-Backbone interact. energy: -0.793 local terms energy: -246.100680 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -58.612 Dist. restrs. and SS energy: -64.800 (S_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: 50 Temperature: 1.200000 Total energy: -728.950539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.950539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.350539 (E_RNA) where: Base-Base interactions energy: -406.032 where: short stacking energy: -186.221 Base-Backbone interact. energy: -1.939 local terms energy: -209.379146 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: -111.600 (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: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -735.665218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.665218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.265218 (E_RNA) where: Base-Base interactions energy: -415.756 where: short stacking energy: -185.609 Base-Backbone interact. energy: -1.195 local terms energy: -214.313870 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -691.211962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.211962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.011962 (E_RNA) where: Base-Base interactions energy: -376.808 where: short stacking energy: -162.671 Base-Backbone interact. energy: 0.436 local terms energy: -217.640309 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -589.446032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.446032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.446032 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -151.762 Base-Backbone interact. energy: 1.243 local terms energy: -153.432511 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1008.092613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.092613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.692613 (E_RNA) where: Base-Base interactions energy: -612.157 where: short stacking energy: -281.166 Base-Backbone interact. energy: 0.929 local terms energy: -274.464247 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -73.948 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -999.734018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.734018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.934018 (E_RNA) where: Base-Base interactions energy: -615.554 where: short stacking energy: -271.896 Base-Backbone interact. energy: -0.947 local terms energy: -282.432678 where: bonds (distance) C4'-P energy: -53.981 bonds (distance) P-C4' energy: -59.970 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -77.153 Dist. restrs. and SS energy: -100.800 (S_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: 51 Temperature: 1.000000 Total energy: -941.278166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.278166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.678166 (E_RNA) where: Base-Base interactions energy: -555.536 where: short stacking energy: -266.152 Base-Backbone interact. energy: 1.581 local terms energy: -266.723489 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -59.970 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -63.958 Dist. restrs. and SS energy: -120.600 (S_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: 51 Temperature: 1.050000 Total energy: -915.365470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.365470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.565470 (E_RNA) where: Base-Base interactions energy: -525.846 where: short stacking energy: -258.100 Base-Backbone interact. energy: -1.686 local terms energy: -269.033846 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -67.303 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -63.529 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -831.130152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.130152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.330152 (E_RNA) where: Base-Base interactions energy: -461.032 where: short stacking energy: -215.914 Base-Backbone interact. energy: -1.008 local terms energy: -250.289883 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -62.424 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -854.452812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.452812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.252812 (E_RNA) where: Base-Base interactions energy: -547.082 where: short stacking energy: -252.739 Base-Backbone interact. energy: -1.062 local terms energy: -245.109275 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -63.780 Dist. restrs. and SS energy: -61.200 (S_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: 51 Temperature: 1.200000 Total energy: -703.423765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.423765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.623765 (E_RNA) where: Base-Base interactions energy: -391.923 where: short stacking energy: -188.292 Base-Backbone interact. energy: 0.685 local terms energy: -202.385521 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: -109.800 (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: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -734.206388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.206388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.406388 (E_RNA) where: Base-Base interactions energy: -407.768 where: short stacking energy: -186.225 Base-Backbone interact. energy: -3.515 local terms energy: -222.123481 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: -100.800 (S_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: -709.774806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.774806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.174806 (E_RNA) where: Base-Base interactions energy: -391.658 where: short stacking energy: -178.064 Base-Backbone interact. energy: -0.703 local terms energy: -214.813904 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -587.626095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.626095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.826095 (E_RNA) where: Base-Base interactions energy: -351.405 where: short stacking energy: -143.083 Base-Backbone interact. energy: 1.182 local terms energy: -163.603350 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: -73.800 (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: 52 Temperature: 0.900000 Total energy: -998.094777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.094777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.294777 (E_RNA) where: Base-Base interactions energy: -597.379 where: short stacking energy: -282.698 Base-Backbone interact. energy: -1.539 local terms energy: -298.377450 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -80.607 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1004.700766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.700766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.300766 (E_RNA) where: Base-Base interactions energy: -604.573 where: short stacking energy: -279.942 Base-Backbone interact. energy: -0.226 local terms energy: -277.501523 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -72.263 Dist. restrs. and SS energy: -122.400 (S_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: 52 Temperature: 1.000000 Total energy: -920.722706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.722706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.922706 (E_RNA) where: Base-Base interactions energy: -548.734 where: short stacking energy: -239.301 Base-Backbone interact. energy: -0.861 local terms energy: -252.328198 where: bonds (distance) C4'-P energy: -57.126 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -59.636 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -57.136 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -920.981812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.981812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.381812 (E_RNA) where: Base-Base interactions energy: -538.168 where: short stacking energy: -237.026 Base-Backbone interact. energy: -1.483 local terms energy: -260.730950 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -61.463 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -846.614040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.614040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.814040 (E_RNA) where: Base-Base interactions energy: -529.763 where: short stacking energy: -238.991 Base-Backbone interact. energy: -0.607 local terms energy: -251.443512 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -59.721 Dist. restrs. and SS energy: -64.800 (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: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -840.580744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.580744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.780744 (E_RNA) where: Base-Base interactions energy: -467.847 where: short stacking energy: -224.964 Base-Backbone interact. energy: -3.151 local terms energy: -250.782189 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -56.693 Dist. restrs. and SS energy: -118.800 (S_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: 52 Temperature: 1.200000 Total energy: -708.651735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.651735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.451735 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -182.197 Base-Backbone interact. energy: -2.265 local terms energy: -174.745052 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -690.068311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.068311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.068311 (E_RNA) where: Base-Base interactions energy: -390.482 where: short stacking energy: -172.077 Base-Backbone interact. energy: -0.495 local terms energy: -200.090476 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: -99.000 (S_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: -706.316828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.316828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.516828 (E_RNA) where: Base-Base interactions energy: -396.834 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.001 local terms energy: -199.681868 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -561.415912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.415912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.015912 (E_RNA) where: Base-Base interactions energy: -306.393 where: short stacking energy: -148.452 Base-Backbone interact. energy: 0.010 local terms energy: -177.633010 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1011.516250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.516250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.716250 (E_RNA) where: Base-Base interactions energy: -620.209 where: short stacking energy: -289.382 Base-Backbone interact. energy: -0.525 local terms energy: -289.982176 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -83.820 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -994.415905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.415905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.015905 (E_RNA) where: Base-Base interactions energy: -584.742 where: short stacking energy: -270.017 Base-Backbone interact. energy: -1.146 local terms energy: -286.127828 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -64.610 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -71.106 Dist. restrs. and SS energy: -122.400 (S_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: 53 Temperature: 1.000000 Total energy: -935.805234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.805234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.405234 (E_RNA) where: Base-Base interactions energy: -556.491 where: short stacking energy: -258.267 Base-Backbone interact. energy: -3.128 local terms energy: -253.786470 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -57.568 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -915.727753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.727753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.127753 (E_RNA) where: Base-Base interactions energy: -549.693 where: short stacking energy: -246.595 Base-Backbone interact. energy: -2.593 local terms energy: -242.841659 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -62.847 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -833.642874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.642874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.042874 (E_RNA) where: Base-Base interactions energy: -537.289 where: short stacking energy: -244.848 Base-Backbone interact. energy: -0.173 local terms energy: -229.580655 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -818.630381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.630381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.030381 (E_RNA) where: Base-Base interactions energy: -472.265 where: short stacking energy: -211.418 Base-Backbone interact. energy: -0.683 local terms energy: -225.082512 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -42.967 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -711.483628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.483628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.283628 (E_RNA) where: Base-Base interactions energy: -377.397 where: short stacking energy: -167.379 Base-Backbone interact. energy: 0.562 local terms energy: -219.448406 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -62.520 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -738.630861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.630861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.430861 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -202.202 Base-Backbone interact. energy: -0.846 local terms energy: -213.194926 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -669.282843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.282843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.282843 (E_RNA) where: Base-Base interactions energy: -365.519 where: short stacking energy: -194.801 Base-Backbone interact. energy: -0.218 local terms energy: -204.546107 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -563.751404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.751404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.551404 (E_RNA) where: Base-Base interactions energy: -310.771 where: short stacking energy: -140.065 Base-Backbone interact. energy: -0.726 local terms energy: -164.054224 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: -88.200 (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: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1014.714804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.714804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.314804 (E_RNA) where: Base-Base interactions energy: -598.060 where: short stacking energy: -288.582 Base-Backbone interact. energy: -0.132 local terms energy: -294.122576 where: bonds (distance) C4'-P energy: -66.091 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -59.497 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -76.347 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1005.881142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.881142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.081142 (E_RNA) where: Base-Base interactions energy: -615.283 where: short stacking energy: -279.353 Base-Backbone interact. energy: -1.248 local terms energy: -288.549721 where: bonds (distance) C4'-P energy: -57.721 bonds (distance) P-C4' energy: -54.427 flat angles C4'-P-C4' energy: -55.907 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -78.047 Dist. restrs. and SS energy: -100.800 (S_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: 54 Temperature: 1.000000 Total energy: -935.870380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.870380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.470380 (E_RNA) where: Base-Base interactions energy: -550.124 where: short stacking energy: -249.097 Base-Backbone interact. energy: -1.350 local terms energy: -261.995750 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -62.734 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -910.253985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.253985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.853985 (E_RNA) where: Base-Base interactions energy: -522.557 where: short stacking energy: -235.355 Base-Backbone interact. energy: -1.973 local terms energy: -263.324494 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -62.103 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -59.131 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -845.577808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.577808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.977808 (E_RNA) where: Base-Base interactions energy: -477.556 where: short stacking energy: -211.510 Base-Backbone interact. energy: -3.177 local terms energy: -244.244912 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -804.533528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.533528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.933528 (E_RNA) where: Base-Base interactions energy: -499.370 where: short stacking energy: -217.332 Base-Backbone interact. energy: -1.015 local terms energy: -237.548333 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -767.827131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.827131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.827131 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -190.163 Base-Backbone interact. energy: -0.789 local terms energy: -243.166670 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -719.776025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.776025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.576025 (E_RNA) where: Base-Base interactions energy: -383.066 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.190 local terms energy: -221.320128 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -652.965265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.965265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.765265 (E_RNA) where: Base-Base interactions energy: -361.755 where: short stacking energy: -167.637 Base-Backbone interact. energy: -1.949 local terms energy: -183.060862 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -623.837191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.837191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.437191 (E_RNA) where: Base-Base interactions energy: -347.624 where: short stacking energy: -149.041 Base-Backbone interact. energy: -0.500 local terms energy: -162.312880 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1012.333512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.333512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.933512 (E_RNA) where: Base-Base interactions energy: -606.904 where: short stacking energy: -284.360 Base-Backbone interact. energy: -0.973 local terms energy: -282.056567 where: bonds (distance) C4'-P energy: -57.792 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -67.518 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -977.206868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.206868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.406868 (E_RNA) where: Base-Base interactions energy: -597.055 where: short stacking energy: -266.756 Base-Backbone interact. energy: 0.915 local terms energy: -280.266644 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -46.912 tors. eta vs tors. theta energy: -71.674 Dist. restrs. and SS energy: -100.800 (S_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: 55 Temperature: 1.000000 Total energy: -963.859038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.859038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.259038 (E_RNA) where: Base-Base interactions energy: -572.012 where: short stacking energy: -268.258 Base-Backbone interact. energy: -1.274 local terms energy: -269.973017 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -70.787 Dist. restrs. and SS energy: -120.600 (S_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: 55 Temperature: 1.050000 Total energy: -919.539461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.539461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.939461 (E_RNA) where: Base-Base interactions energy: -536.435 where: short stacking energy: -237.718 Base-Backbone interact. energy: -0.196 local terms energy: -262.308326 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -43.279 tors. eta vs tors. theta energy: -66.661 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -839.547615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.547615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.147615 (E_RNA) where: Base-Base interactions energy: -478.251 where: short stacking energy: -212.186 Base-Backbone interact. energy: -2.855 local terms energy: -236.041899 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: -122.400 (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: 55 Temperature: 1.150000 Total energy: -726.367654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.367654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.967654 (E_RNA) where: Base-Base interactions energy: -408.478 where: short stacking energy: -208.502 Base-Backbone interact. energy: -0.038 local terms energy: -222.451781 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -753.840256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.840256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.040256 (E_RNA) where: Base-Base interactions energy: -463.337 where: short stacking energy: -196.276 Base-Backbone interact. energy: -0.603 local terms energy: -225.099765 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: -64.800 (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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -727.861183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.861183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.461183 (E_RNA) where: Base-Base interactions energy: -393.605 where: short stacking energy: -175.241 Base-Backbone interact. energy: -1.741 local terms energy: -210.115449 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -664.248972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.248972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.248972 (E_RNA) where: Base-Base interactions energy: -360.532 where: short stacking energy: -175.703 Base-Backbone interact. energy: -0.612 local terms energy: -204.105501 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: -99.000 (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: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -634.326103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.326103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.526103 (E_RNA) where: Base-Base interactions energy: -347.841 where: short stacking energy: -149.684 Base-Backbone interact. energy: -1.951 local terms energy: -165.734429 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: -118.800 (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: 56 Temperature: 0.900000 Total energy: -999.376764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.376764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.376764 (E_RNA) where: Base-Base interactions energy: -621.989 where: short stacking energy: -287.904 Base-Backbone interact. energy: 0.204 local terms energy: -278.591357 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -76.153 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -997.892182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.892182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.492182 (E_RNA) where: Base-Base interactions energy: -593.467 where: short stacking energy: -261.739 Base-Backbone interact. energy: -0.669 local terms energy: -281.356126 where: bonds (distance) C4'-P energy: -58.073 bonds (distance) P-C4' energy: -59.385 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -65.923 Dist. restrs. and SS energy: -122.400 (S_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: 56 Temperature: 1.000000 Total energy: -969.287625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.287625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.887625 (E_RNA) where: Base-Base interactions energy: -572.823 where: short stacking energy: -258.136 Base-Backbone interact. energy: -1.468 local terms energy: -272.595968 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -72.587 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -911.611112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.611112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.211112 (E_RNA) where: Base-Base interactions energy: -534.245 where: short stacking energy: -227.840 Base-Backbone interact. energy: 0.060 local terms energy: -255.025446 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -851.999342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.999342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.399342 (E_RNA) where: Base-Base interactions energy: -481.068 where: short stacking energy: -227.213 Base-Backbone interact. energy: -1.490 local terms energy: -248.841379 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -735.419407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.419407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.619407 (E_RNA) where: Base-Base interactions energy: -409.167 where: short stacking energy: -196.618 Base-Backbone interact. energy: -1.487 local terms energy: -223.965186 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: -100.800 (S_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: 56 Temperature: 1.200000 Total energy: -742.461689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.461689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.661689 (E_RNA) where: Base-Base interactions energy: -408.351 where: short stacking energy: -207.357 Base-Backbone interact. energy: -2.215 local terms energy: -213.096067 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -725.541661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.541661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.941661 (E_RNA) where: Base-Base interactions energy: -441.452 where: short stacking energy: -180.533 Base-Backbone interact. energy: -2.131 local terms energy: -215.358291 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -55.537 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -683.993830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.993830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.393830 (E_RNA) where: Base-Base interactions energy: -379.744 where: short stacking energy: -173.798 Base-Backbone interact. energy: 1.855 local terms energy: -185.505013 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -675.325419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.325419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.125419 (E_RNA) where: Base-Base interactions energy: -388.077 where: short stacking energy: -176.771 Base-Backbone interact. energy: 0.749 local terms energy: -172.797393 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1000.126189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.126189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.126189 (E_RNA) where: Base-Base interactions energy: -615.674 where: short stacking energy: -291.083 Base-Backbone interact. energy: -2.040 local terms energy: -283.412411 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -58.986 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -73.501 Dist. restrs. and SS energy: -99.000 (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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -982.526957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.526957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.926957 (E_RNA) where: Base-Base interactions energy: -587.432 where: short stacking energy: -274.646 Base-Backbone interact. energy: -2.244 local terms energy: -272.251109 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -58.758 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -67.595 Dist. restrs. and SS energy: -120.600 (S_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: 57 Temperature: 1.000000 Total energy: -983.156927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.156927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.356927 (E_RNA) where: Base-Base interactions energy: -575.343 where: short stacking energy: -261.039 Base-Backbone interact. energy: -1.855 local terms energy: -287.159704 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -76.384 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -916.001744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.001744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.601744 (E_RNA) where: Base-Base interactions energy: -539.272 where: short stacking energy: -250.415 Base-Backbone interact. energy: -1.722 local terms energy: -252.607837 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -63.861 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -815.380222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.380222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.780222 (E_RNA) where: Base-Base interactions energy: -451.891 where: short stacking energy: -203.150 Base-Backbone interact. energy: -1.088 local terms energy: -241.801146 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -743.679906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.679906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.679906 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -201.739 Base-Backbone interact. energy: 0.331 local terms energy: -213.996487 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: -99.000 (S_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: 57 Temperature: 1.200000 Total energy: -748.319849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.319849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.319849 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -186.668 Base-Backbone interact. energy: -0.020 local terms energy: -209.060588 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -704.851831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.851831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.651831 (E_RNA) where: Base-Base interactions energy: -380.536 where: short stacking energy: -169.382 Base-Backbone interact. energy: 0.585 local terms energy: -209.700992 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -59.709 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -667.421635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.421635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.621635 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -194.768 Base-Backbone interact. energy: 0.098 local terms energy: -188.724170 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: -64.800 (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: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -693.782275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.782275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182275 (E_RNA) where: Base-Base interactions energy: -369.724 where: short stacking energy: -152.666 Base-Backbone interact. energy: 0.601 local terms energy: -204.059905 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1006.221721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.221721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.421721 (E_RNA) where: Base-Base interactions energy: -623.896 where: short stacking energy: -285.688 Base-Backbone interact. energy: -0.790 local terms energy: -280.736082 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -74.867 Dist. restrs. and SS energy: -100.800 (S_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: 58 Temperature: 0.950000 Total energy: -992.501422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.501422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.101422 (E_RNA) where: Base-Base interactions energy: -588.263 where: short stacking energy: -269.192 Base-Backbone interact. energy: -2.202 local terms energy: -279.636158 where: bonds (distance) C4'-P energy: -57.541 bonds (distance) P-C4' energy: -57.542 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -62.475 Dist. restrs. and SS energy: -122.400 (S_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: 58 Temperature: 1.000000 Total energy: -935.273024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.273024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.673024 (E_RNA) where: Base-Base interactions energy: -541.421 where: short stacking energy: -249.148 Base-Backbone interact. energy: -3.760 local terms energy: -269.491717 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -58.380 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -63.371 Dist. restrs. and SS energy: -120.600 (S_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: 58 Temperature: 1.050000 Total energy: -968.442445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.442445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.842445 (E_RNA) where: Base-Base interactions energy: -570.779 where: short stacking energy: -259.119 Base-Backbone interact. energy: -1.073 local terms energy: -275.990566 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -64.369 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -844.124437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.124437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.724437 (E_RNA) where: Base-Base interactions energy: -475.827 where: short stacking energy: -215.997 Base-Backbone interact. energy: -0.453 local terms energy: -245.444139 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -64.072 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -55.811 Dist. restrs. and SS energy: -122.400 (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: 58 Temperature: 1.150000 Total energy: -766.565811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.565811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.765811 (E_RNA) where: Base-Base interactions energy: -432.618 where: short stacking energy: -200.606 Base-Backbone interact. energy: 1.371 local terms energy: -234.518199 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -59.071 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: -100.800 (S_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: 58 Temperature: 1.200000 Total energy: -742.185905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.185905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.585905 (E_RNA) where: Base-Base interactions energy: -407.253 where: short stacking energy: -193.716 Base-Backbone interact. energy: 3.467 local terms energy: -217.800188 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -718.476209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.476209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.876209 (E_RNA) where: Base-Base interactions energy: -399.061 where: short stacking energy: -178.081 Base-Backbone interact. energy: -2.319 local terms energy: -196.496399 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: -120.600 (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: 58 Temperature: 1.300000 Total energy: -706.887221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.887221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.087221 (E_RNA) where: Base-Base interactions energy: -397.088 where: short stacking energy: -172.572 Base-Backbone interact. energy: 1.032 local terms energy: -192.032187 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -581.850848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.850848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.650848 (E_RNA) where: Base-Base interactions energy: -329.566 where: short stacking energy: -126.360 Base-Backbone interact. energy: -0.467 local terms energy: -181.617362 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: -70.200 (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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1010.229077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.229077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.429077 (E_RNA) where: Base-Base interactions energy: -617.164 where: short stacking energy: -287.970 Base-Backbone interact. energy: -2.272 local terms energy: -289.993089 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -62.685 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -77.413 Dist. restrs. and SS energy: -100.800 (S_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: 59 Temperature: 0.950000 Total energy: -992.526303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.526303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.926303 (E_RNA) where: Base-Base interactions energy: -610.930 where: short stacking energy: -277.193 Base-Backbone interact. energy: 0.281 local terms energy: -261.277399 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -67.381 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -928.842945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.842945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.242945 (E_RNA) where: Base-Base interactions energy: -547.918 where: short stacking energy: -246.635 Base-Backbone interact. energy: -1.231 local terms energy: -259.093847 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -59.040 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -58.585 Dist. restrs. and SS energy: -120.600 (S_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: 59 Temperature: 1.050000 Total energy: -953.491865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.491865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.091865 (E_RNA) where: Base-Base interactions energy: -571.189 where: short stacking energy: -250.109 Base-Backbone interact. energy: 0.375 local terms energy: -260.278418 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -65.344 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -818.855022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.855022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.055022 (E_RNA) where: Base-Base interactions energy: -472.992 where: short stacking energy: -204.710 Base-Backbone interact. energy: -0.574 local terms energy: -226.488881 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: -118.800 (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: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -759.402622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.402622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.602622 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -195.962 Base-Backbone interact. energy: 0.835 local terms energy: -251.865976 where: bonds (distance) C4'-P energy: -61.211 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -756.505086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.505086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.905086 (E_RNA) where: Base-Base interactions energy: -410.620 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.265 local terms energy: -225.020125 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -737.868353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.868353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.268353 (E_RNA) where: Base-Base interactions energy: -399.372 where: short stacking energy: -184.771 Base-Backbone interact. energy: 0.350 local terms energy: -218.246539 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: -120.600 (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: 59 Temperature: 1.300000 Total energy: -696.909002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.909002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.309002 (E_RNA) where: Base-Base interactions energy: -396.977 where: short stacking energy: -184.534 Base-Backbone interact. energy: 6.145 local terms energy: -194.476398 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -569.948614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.948614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.548614 (E_RNA) where: Base-Base interactions energy: -298.340 where: short stacking energy: -135.439 Base-Backbone interact. energy: 2.854 local terms energy: -197.062588 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -16.386 Dist. restrs. and SS energy: -77.400 (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: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1025.069468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.069468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.469468 (E_RNA) where: Base-Base interactions energy: -607.534 where: short stacking energy: -284.741 Base-Backbone interact. energy: -0.104 local terms energy: -296.831078 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -45.376 tors. eta vs tors. theta energy: -76.450 Dist. restrs. and SS energy: -120.600 (S_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: 60 Temperature: 0.950000 Total energy: -992.998165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.998165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.198165 (E_RNA) where: Base-Base interactions energy: -616.570 where: short stacking energy: -289.663 Base-Backbone interact. energy: -0.455 local terms energy: -275.173694 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -69.134 Dist. restrs. and SS energy: -100.800 (S_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: 60 Temperature: 1.000000 Total energy: -1000.324203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.324203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.524203 (E_RNA) where: Base-Base interactions energy: -614.307 where: short stacking energy: -271.836 Base-Backbone interact. energy: 0.064 local terms energy: -267.281320 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -59.819 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -73.464 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -948.709622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.709622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.309622 (E_RNA) where: Base-Base interactions energy: -560.994 where: short stacking energy: -261.505 Base-Backbone interact. energy: -0.534 local terms energy: -264.782096 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -46.469 tors. eta vs tors. theta energy: -66.730 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -838.607268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.607268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.607268 (E_RNA) where: Base-Base interactions energy: -479.680 where: short stacking energy: -222.644 Base-Backbone interact. energy: 3.177 local terms energy: -245.104096 where: bonds (distance) C4'-P energy: -54.936 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -56.009 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -817.928729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.928729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.128729 (E_RNA) where: Base-Base interactions energy: -489.033 where: short stacking energy: -228.645 Base-Backbone interact. energy: -2.499 local terms energy: -225.596230 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: -100.800 (S_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: 60 Temperature: 1.200000 Total energy: -721.041635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.041635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.241635 (E_RNA) where: Base-Base interactions energy: -399.974 where: short stacking energy: -184.272 Base-Backbone interact. energy: -2.301 local terms energy: -199.966848 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -772.579760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.579760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.779760 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -209.616 Base-Backbone interact. energy: -0.192 local terms energy: -226.345802 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: -118.800 (S_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: -726.095559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.095559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.095559 (E_RNA) where: Base-Base interactions energy: -391.126 where: short stacking energy: -169.565 Base-Backbone interact. energy: 7.484 local terms energy: -225.453510 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -541.619592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.619592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.819592 (E_RNA) where: Base-Base interactions energy: -292.572 where: short stacking energy: -128.659 Base-Backbone interact. energy: 1.995 local terms energy: -168.242131 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: -82.800 (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: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1011.008330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.008330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.408330 (E_RNA) where: Base-Base interactions energy: -613.765 where: short stacking energy: -285.620 Base-Backbone interact. energy: -1.008 local terms energy: -275.635462 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -42.461 tors. eta vs tors. theta energy: -74.267 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1043.403242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.403242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.803242 (E_RNA) where: Base-Base interactions energy: -635.916 where: short stacking energy: -281.621 Base-Backbone interact. energy: -0.859 local terms energy: -286.027953 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -50.247 tors. eta vs tors. theta energy: -77.523 Dist. restrs. and SS energy: -120.600 (S_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: 61 Temperature: 1.000000 Total energy: -960.424317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.424317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.424317 (E_RNA) where: Base-Base interactions energy: -581.160 where: short stacking energy: -263.051 Base-Backbone interact. energy: -1.055 local terms energy: -279.209357 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -77.612 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -906.906353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.906353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.706353 (E_RNA) where: Base-Base interactions energy: -531.322 where: short stacking energy: -239.908 Base-Backbone interact. energy: -0.440 local terms energy: -259.943650 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -61.205 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -848.182346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.182346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.382346 (E_RNA) where: Base-Base interactions energy: -488.974 where: short stacking energy: -236.346 Base-Backbone interact. energy: 1.076 local terms energy: -241.484405 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: -118.800 (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: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -794.197449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.197449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.197449 (E_RNA) where: Base-Base interactions energy: -452.486 where: short stacking energy: -203.452 Base-Backbone interact. energy: -1.960 local terms energy: -240.751455 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: -99.000 (S_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: 61 Temperature: 1.200000 Total energy: -726.043744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.043744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.443744 (E_RNA) where: Base-Base interactions energy: -393.206 where: short stacking energy: -195.289 Base-Backbone interact. energy: 1.208 local terms energy: -213.445931 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -732.308787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.308787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.708787 (E_RNA) where: Base-Base interactions energy: -414.711 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.857 local terms energy: -196.141549 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -717.722076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.722076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.722076 (E_RNA) where: Base-Base interactions energy: -391.472 where: short stacking energy: -182.475 Base-Backbone interact. energy: 0.105 local terms energy: -209.355584 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -572.406451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.406451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.406451 (E_RNA) where: Base-Base interactions energy: -320.149 where: short stacking energy: -150.033 Base-Backbone interact. energy: -1.410 local terms energy: -160.847509 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1031.132343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.132343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.732343 (E_RNA) where: Base-Base interactions energy: -610.475 where: short stacking energy: -294.704 Base-Backbone interact. energy: -0.665 local terms energy: -297.591814 where: bonds (distance) C4'-P energy: -55.317 bonds (distance) P-C4' energy: -61.636 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -81.070 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1009.824469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.824469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.424469 (E_RNA) where: Base-Base interactions energy: -602.727 where: short stacking energy: -276.778 Base-Backbone interact. energy: -2.052 local terms energy: -282.645675 where: bonds (distance) C4'-P energy: -56.447 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -73.418 Dist. restrs. and SS energy: -122.400 (S_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: 62 Temperature: 1.000000 Total energy: -970.788094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.788094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.988094 (E_RNA) where: Base-Base interactions energy: -599.119 where: short stacking energy: -273.727 Base-Backbone interact. energy: -1.927 local terms energy: -268.941928 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -72.794 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -872.300084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.300084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.700084 (E_RNA) where: Base-Base interactions energy: -504.748 where: short stacking energy: -230.808 Base-Backbone interact. energy: -0.685 local terms energy: -246.267126 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -53.998 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -849.585574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.585574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.385574 (E_RNA) where: Base-Base interactions energy: -500.077 where: short stacking energy: -234.108 Base-Backbone interact. energy: -2.170 local terms energy: -250.138772 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -61.188 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -821.981684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.981684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.181684 (E_RNA) where: Base-Base interactions energy: -464.131 where: short stacking energy: -215.016 Base-Backbone interact. energy: -0.380 local terms energy: -238.670214 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -60.483 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: -118.800 (S_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: 62 Temperature: 1.200000 Total energy: -765.773755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.773755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.773755 (E_RNA) where: Base-Base interactions energy: -450.732 where: short stacking energy: -197.618 Base-Backbone interact. energy: 1.229 local terms energy: -199.270507 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -57.478 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -734.123375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.123375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.523375 (E_RNA) where: Base-Base interactions energy: -409.233 where: short stacking energy: -178.847 Base-Backbone interact. energy: -1.136 local terms energy: -203.155062 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -725.308672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.308672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.508672 (E_RNA) where: Base-Base interactions energy: -410.349 where: short stacking energy: -173.825 Base-Backbone interact. energy: -0.427 local terms energy: -195.733112 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -607.766292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.766292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.966292 (E_RNA) where: Base-Base interactions energy: -327.263 where: short stacking energy: -166.961 Base-Backbone interact. energy: 1.616 local terms energy: -172.319563 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: -109.800 (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: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1022.481529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.481529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.081529 (E_RNA) where: Base-Base interactions energy: -611.829 where: short stacking energy: -282.635 Base-Backbone interact. energy: -2.153 local terms energy: -286.100363 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -64.998 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -79.764 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1003.174288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.174288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.774288 (E_RNA) where: Base-Base interactions energy: -591.539 where: short stacking energy: -272.884 Base-Backbone interact. energy: -0.109 local terms energy: -289.126624 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -63.278 flat angles C4'-P-C4' energy: -65.067 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -75.581 Dist. restrs. and SS energy: -122.400 (S_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: 63 Temperature: 1.000000 Total energy: -971.537416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.537416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.737416 (E_RNA) where: Base-Base interactions energy: -588.581 where: short stacking energy: -274.081 Base-Backbone interact. energy: 1.396 local terms energy: -283.552178 where: bonds (distance) C4'-P energy: -56.192 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -68.652 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -73.959 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -878.959882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.959882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.959882 (E_RNA) where: Base-Base interactions energy: -522.884 where: short stacking energy: -240.444 Base-Backbone interact. energy: -0.845 local terms energy: -256.230972 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -66.679 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -55.542 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -866.837728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.837728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.237728 (E_RNA) where: Base-Base interactions energy: -497.123 where: short stacking energy: -239.337 Base-Backbone interact. energy: -0.237 local terms energy: -248.877767 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -66.692 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -804.835777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.835777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.435777 (E_RNA) where: Base-Base interactions energy: -444.417 where: short stacking energy: -221.321 Base-Backbone interact. energy: -0.703 local terms energy: -237.315396 where: bonds (distance) C4'-P energy: -54.063 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -755.765253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.765253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.965253 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -185.085 Base-Backbone interact. energy: -2.298 local terms energy: -207.954254 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -747.481252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.481252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.681252 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -178.223 Base-Backbone interact. energy: -1.075 local terms energy: -201.137800 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -696.138172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.138172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.538172 (E_RNA) where: Base-Base interactions energy: -382.236 where: short stacking energy: -168.011 Base-Backbone interact. energy: 0.678 local terms energy: -193.979601 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -597.363852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.363852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.363852 (E_RNA) where: Base-Base interactions energy: -321.583 where: short stacking energy: -126.551 Base-Backbone interact. energy: -3.116 local terms energy: -164.664247 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1029.086210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.086210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.286210 (E_RNA) where: Base-Base interactions energy: -619.556 where: short stacking energy: -275.117 Base-Backbone interact. energy: -2.335 local terms energy: -288.395568 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -67.373 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -71.390 Dist. restrs. and SS energy: -118.800 (S_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: 64 Temperature: 0.950000 Total energy: -992.963592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.963592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.563592 (E_RNA) where: Base-Base interactions energy: -586.746 where: short stacking energy: -272.623 Base-Backbone interact. energy: -1.112 local terms energy: -282.706245 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -63.587 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -77.456 Dist. restrs. and SS energy: -122.400 (S_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: 64 Temperature: 1.000000 Total energy: -950.825939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.825939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.025939 (E_RNA) where: Base-Base interactions energy: -575.500 where: short stacking energy: -267.138 Base-Backbone interact. energy: -1.335 local terms energy: -273.191607 where: bonds (distance) C4'-P energy: -56.806 bonds (distance) P-C4' energy: -58.480 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -868.218176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.218176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.418176 (E_RNA) where: Base-Base interactions energy: -521.833 where: short stacking energy: -250.300 Base-Backbone interact. energy: -2.116 local terms energy: -243.468653 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -62.000 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -921.133463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.133463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.733463 (E_RNA) where: Base-Base interactions energy: -536.566 where: short stacking energy: -259.713 Base-Backbone interact. energy: 0.307 local terms energy: -262.474647 where: bonds (distance) C4'-P energy: -59.027 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -65.384 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -800.781524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.781524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.981524 (E_RNA) where: Base-Base interactions energy: -452.539 where: short stacking energy: -206.164 Base-Backbone interact. energy: -0.164 local terms energy: -229.277890 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -755.716689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.716689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.916689 (E_RNA) where: Base-Base interactions energy: -427.913 where: short stacking energy: -207.817 Base-Backbone interact. energy: -0.994 local terms energy: -208.009558 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -753.290417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.290417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.490417 (E_RNA) where: Base-Base interactions energy: -419.071 where: short stacking energy: -184.764 Base-Backbone interact. energy: -0.350 local terms energy: -215.069739 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -706.781715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.781715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.981715 (E_RNA) where: Base-Base interactions energy: -388.533 where: short stacking energy: -163.608 Base-Backbone interact. energy: -1.485 local terms energy: -197.964241 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -622.970487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.970487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.970487 (E_RNA) where: Base-Base interactions energy: -331.892 where: short stacking energy: -128.792 Base-Backbone interact. energy: -1.346 local terms energy: -181.732594 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -998.382076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.382076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.982076 (E_RNA) where: Base-Base interactions energy: -593.731 where: short stacking energy: -270.375 Base-Backbone interact. energy: -0.610 local terms energy: -281.640921 where: bonds (distance) C4'-P energy: -58.170 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -73.312 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -976.024360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.024360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.224360 (E_RNA) where: Base-Base interactions energy: -596.995 where: short stacking energy: -274.006 Base-Backbone interact. energy: -1.579 local terms energy: -276.650615 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -45.389 tors. eta vs tors. theta energy: -72.791 Dist. restrs. and SS energy: -100.800 (S_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: 65 Temperature: 1.000000 Total energy: -969.324261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.324261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.924261 (E_RNA) where: Base-Base interactions energy: -570.697 where: short stacking energy: -272.870 Base-Backbone interact. energy: -1.215 local terms energy: -275.011705 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -79.559 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -868.005844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.005844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.205844 (E_RNA) where: Base-Base interactions energy: -504.878 where: short stacking energy: -237.219 Base-Backbone interact. energy: 5.823 local terms energy: -268.151364 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: -100.800 (S_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: 65 Temperature: 1.100000 Total energy: -898.364978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.364978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.964978 (E_RNA) where: Base-Base interactions energy: -518.177 where: short stacking energy: -244.822 Base-Backbone interact. energy: -0.228 local terms energy: -257.560085 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -60.289 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -813.323201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.323201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.523201 (E_RNA) where: Base-Base interactions energy: -467.232 where: short stacking energy: -220.952 Base-Backbone interact. energy: 1.868 local terms energy: -229.159133 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -763.523016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.523016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.723016 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -197.135 Base-Backbone interact. energy: -1.559 local terms energy: -224.164630 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -739.925955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.925955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.525955 (E_RNA) where: Base-Base interactions energy: -413.524 where: short stacking energy: -201.098 Base-Backbone interact. energy: 0.456 local terms energy: -204.457581 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -690.127299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.127299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.127299 (E_RNA) where: Base-Base interactions energy: -380.005 where: short stacking energy: -159.774 Base-Backbone interact. energy: -1.663 local terms energy: -191.459277 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -635.852339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.852339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.452339 (E_RNA) where: Base-Base interactions energy: -372.326 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.104 local terms energy: -159.022964 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1012.212292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.212292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.812292 (E_RNA) where: Base-Base interactions energy: -597.539 where: short stacking energy: -282.789 Base-Backbone interact. energy: -1.544 local terms energy: -290.729207 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -79.029 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -975.896387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.896387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.096387 (E_RNA) where: Base-Base interactions energy: -596.256 where: short stacking energy: -274.390 Base-Backbone interact. energy: -2.556 local terms energy: -276.283898 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -46.858 tors. eta vs tors. theta energy: -72.883 Dist. restrs. and SS energy: -100.800 (S_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: 66 Temperature: 1.000000 Total energy: -971.330221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.330221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.530221 (E_RNA) where: Base-Base interactions energy: -576.967 where: short stacking energy: -265.445 Base-Backbone interact. energy: -1.740 local terms energy: -273.822847 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -47.910 tors. eta vs tors. theta energy: -70.770 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -883.391064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.391064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.591064 (E_RNA) where: Base-Base interactions energy: -526.851 where: short stacking energy: -255.796 Base-Backbone interact. energy: -1.830 local terms energy: -253.909702 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -67.908 Dist. restrs. and SS energy: -100.800 (S_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: 66 Temperature: 1.100000 Total energy: -858.578115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.578115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.978115 (E_RNA) where: Base-Base interactions energy: -495.885 where: short stacking energy: -225.551 Base-Backbone interact. energy: -0.789 local terms energy: -241.304009 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -61.899 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -789.488748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.488748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.888748 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -204.059 Base-Backbone interact. energy: 0.330 local terms energy: -238.760474 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -787.834762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.834762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.234762 (E_RNA) where: Base-Base interactions energy: -447.436 where: short stacking energy: -196.714 Base-Backbone interact. energy: 1.362 local terms energy: -221.160275 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -743.202643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.202643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.602643 (E_RNA) where: Base-Base interactions energy: -406.623 where: short stacking energy: -183.774 Base-Backbone interact. energy: 0.457 local terms energy: -216.437039 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -729.177193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.177193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.777193 (E_RNA) where: Base-Base interactions energy: -397.926 where: short stacking energy: -176.313 Base-Backbone interact. energy: -0.511 local terms energy: -208.340686 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -655.266851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.266851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.666851 (E_RNA) where: Base-Base interactions energy: -357.862 where: short stacking energy: -153.151 Base-Backbone interact. energy: -0.415 local terms energy: -176.390673 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1023.967396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.967396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.567396 (E_RNA) where: Base-Base interactions energy: -621.902 where: short stacking energy: -265.935 Base-Backbone interact. energy: -1.434 local terms energy: -278.231439 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -70.308 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1001.151246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.151246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.551246 (E_RNA) where: Base-Base interactions energy: -592.724 where: short stacking energy: -279.239 Base-Backbone interact. energy: -0.863 local terms energy: -286.963760 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -74.433 Dist. restrs. and SS energy: -120.600 (S_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: -971.702848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.702848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.902848 (E_RNA) where: Base-Base interactions energy: -592.493 where: short stacking energy: -261.663 Base-Backbone interact. energy: -1.786 local terms energy: -276.623075 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -62.699 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -67.865 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -905.953410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.953410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.553410 (E_RNA) where: Base-Base interactions energy: -532.854 where: short stacking energy: -250.557 Base-Backbone interact. energy: 0.080 local terms energy: -250.779387 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -62.790 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -849.051016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.051016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.051016 (E_RNA) where: Base-Base interactions energy: -514.898 where: short stacking energy: -238.589 Base-Backbone interact. energy: -1.449 local terms energy: -233.703443 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -53.402 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -812.768834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.768834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.968834 (E_RNA) where: Base-Base interactions energy: -451.814 where: short stacking energy: -208.267 Base-Backbone interact. energy: 0.358 local terms energy: -242.512471 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: -118.800 (S_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: 67 Temperature: 1.200000 Total energy: -798.154061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.154061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.554061 (E_RNA) where: Base-Base interactions energy: -450.153 where: short stacking energy: -198.493 Base-Backbone interact. energy: -0.776 local terms energy: -226.624850 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -737.739966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.739966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.339966 (E_RNA) where: Base-Base interactions energy: -394.276 where: short stacking energy: -186.371 Base-Backbone interact. energy: -0.070 local terms energy: -220.993420 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -728.012141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.012141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.212141 (E_RNA) where: Base-Base interactions energy: -395.452 where: short stacking energy: -163.436 Base-Backbone interact. energy: 0.103 local terms energy: -213.863596 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -676.221553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.221553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.421553 (E_RNA) where: Base-Base interactions energy: -371.166 where: short stacking energy: -158.321 Base-Backbone interact. energy: -1.222 local terms energy: -185.032763 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: -118.800 (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: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1023.685213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.685213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.885213 (E_RNA) where: Base-Base interactions energy: -596.832 where: short stacking energy: -287.107 Base-Backbone interact. energy: -0.917 local terms energy: -307.135970 where: bonds (distance) C4'-P energy: -59.908 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -65.519 flat angles P-C4'-P energy: -48.512 tors. eta vs tors. theta energy: -77.226 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1012.023583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.023583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.623583 (E_RNA) where: Base-Base interactions energy: -614.966 where: short stacking energy: -276.104 Base-Backbone interact. energy: -0.333 local terms energy: -274.324656 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -69.049 Dist. restrs. and SS energy: -122.400 (S_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: -965.096242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.096242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.296242 (E_RNA) where: Base-Base interactions energy: -587.568 where: short stacking energy: -268.548 Base-Backbone interact. energy: -1.925 local terms energy: -274.802879 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -69.673 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -917.795832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.795832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.195832 (E_RNA) where: Base-Base interactions energy: -541.503 where: short stacking energy: -251.568 Base-Backbone interact. energy: 2.607 local terms energy: -258.300320 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -58.857 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -54.306 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -857.387894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.387894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.387894 (E_RNA) where: Base-Base interactions energy: -511.676 where: short stacking energy: -224.504 Base-Backbone interact. energy: 0.879 local terms energy: -247.590892 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -59.755 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -776.390453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.390453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.590453 (E_RNA) where: Base-Base interactions energy: -444.718 where: short stacking energy: -212.632 Base-Backbone interact. energy: 0.159 local terms energy: -213.031641 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: -118.800 (S_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: 68 Temperature: 1.200000 Total energy: -827.125725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.125725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.525725 (E_RNA) where: Base-Base interactions energy: -483.352 where: short stacking energy: -220.469 Base-Backbone interact. energy: 4.636 local terms energy: -227.809961 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -739.834836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.834836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.434836 (E_RNA) where: Base-Base interactions energy: -413.774 where: short stacking energy: -197.153 Base-Backbone interact. energy: -0.148 local terms energy: -203.513057 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -702.482216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.482216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.482216 (E_RNA) where: Base-Base interactions energy: -384.013 where: short stacking energy: -165.453 Base-Backbone interact. energy: -2.518 local terms energy: -198.951121 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -700.188948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.188948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.988948 (E_RNA) where: Base-Base interactions energy: -389.953 where: short stacking energy: -179.734 Base-Backbone interact. energy: -1.065 local terms energy: -193.971274 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1012.954690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.954690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.554690 (E_RNA) where: Base-Base interactions energy: -605.885 where: short stacking energy: -275.628 Base-Backbone interact. energy: -0.827 local terms energy: -283.842158 where: bonds (distance) C4'-P energy: -59.271 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -65.361 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1017.015091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.015091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.615091 (E_RNA) where: Base-Base interactions energy: -610.337 where: short stacking energy: -282.788 Base-Backbone interact. energy: -0.330 local terms energy: -283.948025 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -75.380 Dist. restrs. and SS energy: -122.400 (S_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: -969.501591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.501591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.301591 (E_RNA) where: Base-Base interactions energy: -586.815 where: short stacking energy: -274.404 Base-Backbone interact. energy: 4.283 local terms energy: -289.769048 where: bonds (distance) C4'-P energy: -55.287 bonds (distance) P-C4' energy: -59.227 flat angles C4'-P-C4' energy: -64.875 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -70.526 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -951.446740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.446740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.046740 (E_RNA) where: Base-Base interactions energy: -562.557 where: short stacking energy: -258.398 Base-Backbone interact. energy: 0.061 local terms energy: -266.550296 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -69.741 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -822.543846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.543846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.943846 (E_RNA) where: Base-Base interactions energy: -465.363 where: short stacking energy: -203.938 Base-Backbone interact. energy: -1.329 local terms energy: -253.251609 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -64.059 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -859.490300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.490300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.090300 (E_RNA) where: Base-Base interactions energy: -487.659 where: short stacking energy: -219.519 Base-Backbone interact. energy: -0.758 local terms energy: -248.673337 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -752.544304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.544304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.544304 (E_RNA) where: Base-Base interactions energy: -428.694 where: short stacking energy: -184.942 Base-Backbone interact. energy: -1.631 local terms energy: -205.219202 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -734.568253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.568253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.368253 (E_RNA) where: Base-Base interactions energy: -403.846 where: short stacking energy: -194.040 Base-Backbone interact. energy: -1.532 local terms energy: -213.989570 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -692.001934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.001934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.201934 (E_RNA) where: Base-Base interactions energy: -384.796 where: short stacking energy: -181.327 Base-Backbone interact. energy: -1.635 local terms energy: -186.771231 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -675.014199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.014199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.614199 (E_RNA) where: Base-Base interactions energy: -370.915 where: short stacking energy: -165.475 Base-Backbone interact. energy: -2.336 local terms energy: -188.363403 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: -113.400 (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: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1000.545485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.545485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.745485 (E_RNA) where: Base-Base interactions energy: -599.142 where: short stacking energy: -274.575 Base-Backbone interact. energy: 1.415 local terms energy: -284.018435 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -62.986 flat angles C4'-P-C4' energy: -62.490 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -69.520 Dist. restrs. and SS energy: -118.800 (S_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: 70 Temperature: 0.950000 Total energy: -1008.864019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.864019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.464019 (E_RNA) where: Base-Base interactions energy: -613.514 where: short stacking energy: -289.572 Base-Backbone interact. energy: -1.332 local terms energy: -271.617974 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -71.649 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -945.834397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.834397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.234397 (E_RNA) where: Base-Base interactions energy: -553.145 where: short stacking energy: -250.932 Base-Backbone interact. energy: -0.725 local terms energy: -271.363895 where: bonds (distance) C4'-P energy: -62.086 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -58.370 Dist. restrs. and SS energy: -120.600 (S_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: 70 Temperature: 1.050000 Total energy: -947.903416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.903416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.903416 (E_RNA) where: Base-Base interactions energy: -565.632 where: short stacking energy: -267.225 Base-Backbone interact. energy: 0.440 local terms energy: -283.710897 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -79.198 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -888.975395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.975395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.575395 (E_RNA) where: Base-Base interactions energy: -497.483 where: short stacking energy: -223.911 Base-Backbone interact. energy: -0.192 local terms energy: -268.900756 where: bonds (distance) C4'-P energy: -57.370 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -53.351 Dist. restrs. and SS energy: -122.400 (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: 70 Temperature: 1.150000 Total energy: -829.734561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.734561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.934561 (E_RNA) where: Base-Base interactions energy: -475.230 where: short stacking energy: -215.835 Base-Backbone interact. energy: -2.339 local terms energy: -251.365899 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -62.929 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: -100.800 (S_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: 70 Temperature: 1.200000 Total energy: -745.110259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.110259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.110259 (E_RNA) where: Base-Base interactions energy: -406.834 where: short stacking energy: -195.294 Base-Backbone interact. energy: -0.301 local terms energy: -220.974585 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: -117.000 (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: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -752.166933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.166933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.366933 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -187.942 Base-Backbone interact. energy: 0.112 local terms energy: -222.414866 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: -118.800 (S_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: 70 Temperature: 1.300000 Total energy: -700.934773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.934773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.734773 (E_RNA) where: Base-Base interactions energy: -398.580 where: short stacking energy: -186.958 Base-Backbone interact. energy: -1.744 local terms energy: -185.410694 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: -115.200 (S_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: 70 Temperature: 1.350000 Total energy: -678.353099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.353099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.553099 (E_RNA) where: Base-Base interactions energy: -359.749 where: short stacking energy: -157.778 Base-Backbone interact. energy: -3.396 local terms energy: -196.407771 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: -118.800 (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: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1010.492386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.492386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.092386 (E_RNA) where: Base-Base interactions energy: -594.620 where: short stacking energy: -273.353 Base-Backbone interact. energy: 0.644 local terms energy: -294.116014 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -44.010 tors. eta vs tors. theta energy: -72.986 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1018.633150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.633150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.233150 (E_RNA) where: Base-Base interactions energy: -621.429 where: short stacking energy: -271.340 Base-Backbone interact. energy: -0.905 local terms energy: -273.899835 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -75.792 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -943.664749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.664749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.264749 (E_RNA) where: Base-Base interactions energy: -563.243 where: short stacking energy: -251.069 Base-Backbone interact. energy: -2.213 local terms energy: -255.808433 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -61.026 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -57.678 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -949.734230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.734230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.334230 (E_RNA) where: Base-Base interactions energy: -588.512 where: short stacking energy: -268.902 Base-Backbone interact. energy: 0.392 local terms energy: -266.213866 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -65.826 Dist. restrs. and SS energy: -95.400 (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: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -898.384692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.384692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.784692 (E_RNA) where: Base-Base interactions energy: -540.691 where: short stacking energy: -231.559 Base-Backbone interact. energy: -1.785 local terms energy: -235.308953 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -61.207 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -805.284323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.284323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.684323 (E_RNA) where: Base-Base interactions energy: -470.917 where: short stacking energy: -224.586 Base-Backbone interact. energy: -1.255 local terms energy: -230.511908 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -55.580 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -757.230060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.230060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.030060 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -183.780 Base-Backbone interact. energy: -1.756 local terms energy: -222.245764 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -734.896664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.896664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.896664 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -181.786 Base-Backbone interact. energy: -0.162 local terms energy: -210.769613 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -696.460336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.460336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.060336 (E_RNA) where: Base-Base interactions energy: -385.808 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.265 local terms energy: -187.987598 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -684.040301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.040301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.240301 (E_RNA) where: Base-Base interactions energy: -375.258 where: short stacking energy: -153.789 Base-Backbone interact. energy: 1.842 local terms energy: -191.824283 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: -118.800 (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: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1031.233545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.233545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.633545 (E_RNA) where: Base-Base interactions energy: -615.638 where: short stacking energy: -286.394 Base-Backbone interact. energy: -1.051 local terms energy: -293.944521 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -60.747 flat angles C4'-P-C4' energy: -58.494 flat angles P-C4'-P energy: -46.175 tors. eta vs tors. theta energy: -74.510 Dist. restrs. and SS energy: -120.600 (S_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: 72 Temperature: 0.950000 Total energy: -1023.553322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.553322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.953322 (E_RNA) where: Base-Base interactions energy: -612.697 where: short stacking energy: -279.561 Base-Backbone interact. energy: -0.651 local terms energy: -289.605775 where: bonds (distance) C4'-P energy: -60.112 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -63.496 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -76.691 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -959.302474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.302474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.902474 (E_RNA) where: Base-Base interactions energy: -568.256 where: short stacking energy: -254.178 Base-Backbone interact. energy: -1.130 local terms energy: -267.516572 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -63.571 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -62.948 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -939.179748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.179748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.179748 (E_RNA) where: Base-Base interactions energy: -570.138 where: short stacking energy: -259.491 Base-Backbone interact. energy: -1.874 local terms energy: -268.167157 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -74.377 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -912.387031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.387031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.187031 (E_RNA) where: Base-Base interactions energy: -543.144 where: short stacking energy: -252.089 Base-Backbone interact. energy: -0.513 local terms energy: -253.529958 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -838.184001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.184001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.584001 (E_RNA) where: Base-Base interactions energy: -483.693 where: short stacking energy: -219.317 Base-Backbone interact. energy: -0.883 local terms energy: -251.007779 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -755.046678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.046678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.046678 (E_RNA) where: Base-Base interactions energy: -421.002 where: short stacking energy: -187.156 Base-Backbone interact. energy: -0.377 local terms energy: -216.667205 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -724.100987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.100987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.700987 (E_RNA) where: Base-Base interactions energy: -391.152 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.849 local terms energy: -209.700231 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -699.691405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.691405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.091405 (E_RNA) where: Base-Base interactions energy: -390.575 where: short stacking energy: -174.729 Base-Backbone interact. energy: -1.525 local terms energy: -195.991081 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -702.070588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.070588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.670588 (E_RNA) where: Base-Base interactions energy: -379.267 where: short stacking energy: -160.485 Base-Backbone interact. energy: 0.310 local terms energy: -200.714047 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1017.925932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.925932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.525932 (E_RNA) where: Base-Base interactions energy: -602.829 where: short stacking energy: -278.343 Base-Backbone interact. energy: -1.397 local terms energy: -291.300410 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -63.382 flat angles P-C4'-P energy: -46.353 tors. eta vs tors. theta energy: -75.897 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1005.417433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.417433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.017433 (E_RNA) where: Base-Base interactions energy: -603.099 where: short stacking energy: -281.508 Base-Backbone interact. energy: -0.533 local terms energy: -279.386293 where: bonds (distance) C4'-P energy: -57.415 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -78.641 Dist. restrs. and SS energy: -122.400 (S_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: 73 Temperature: 1.000000 Total energy: -937.522323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.522323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.922323 (E_RNA) where: Base-Base interactions energy: -567.045 where: short stacking energy: -263.976 Base-Backbone interact. energy: 1.824 local terms energy: -251.701397 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: -120.600 (S_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: 73 Temperature: 1.050000 Total energy: -926.346905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.346905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.346905 (E_RNA) where: Base-Base interactions energy: -562.157 where: short stacking energy: -272.486 Base-Backbone interact. energy: -1.846 local terms energy: -263.343197 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -77.791 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -907.617646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.617646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.217646 (E_RNA) where: Base-Base interactions energy: -552.170 where: short stacking energy: -237.715 Base-Backbone interact. energy: -0.501 local terms energy: -232.547125 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -56.330 Dist. restrs. and SS energy: -122.400 (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: 73 Temperature: 1.150000 Total energy: -847.818513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.818513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.018513 (E_RNA) where: Base-Base interactions energy: -520.096 where: short stacking energy: -231.241 Base-Backbone interact. energy: -2.176 local terms energy: -224.746525 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: -100.800 (S_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: 73 Temperature: 1.200000 Total energy: -751.235053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.235053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.435053 (E_RNA) where: Base-Base interactions energy: -416.296 where: short stacking energy: -208.049 Base-Backbone interact. energy: -0.979 local terms energy: -215.160187 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -719.693400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.693400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.893400 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.492 local terms energy: -205.339633 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: -118.800 (S_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: 73 Temperature: 1.300000 Total energy: -705.810799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.810799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.010799 (E_RNA) where: Base-Base interactions energy: -392.094 where: short stacking energy: -192.504 Base-Backbone interact. energy: -2.225 local terms energy: -192.691954 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -684.996592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.996592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.596592 (E_RNA) where: Base-Base interactions energy: -367.532 where: short stacking energy: -166.038 Base-Backbone interact. energy: 1.762 local terms energy: -196.826655 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -61.612 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1019.600630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.600630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.800630 (E_RNA) where: Base-Base interactions energy: -619.395 where: short stacking energy: -280.468 Base-Backbone interact. energy: -2.076 local terms energy: -279.330023 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -76.307 Dist. restrs. and SS energy: -118.800 (S_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: 74 Temperature: 0.950000 Total energy: -992.377002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.377002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.777002 (E_RNA) where: Base-Base interactions energy: -590.293 where: short stacking energy: -278.940 Base-Backbone interact. energy: -0.389 local terms energy: -281.094934 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -63.024 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -74.174 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -950.470784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.470784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.070784 (E_RNA) where: Base-Base interactions energy: -564.080 where: short stacking energy: -259.635 Base-Backbone interact. energy: -0.551 local terms energy: -263.440642 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -46.060 tors. eta vs tors. theta energy: -58.051 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -890.951395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.951395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.151395 (E_RNA) where: Base-Base interactions energy: -531.846 where: short stacking energy: -239.799 Base-Backbone interact. energy: -1.567 local terms energy: -256.738351 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -61.317 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -863.591024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.591024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.791024 (E_RNA) where: Base-Base interactions energy: -526.745 where: short stacking energy: -226.622 Base-Backbone interact. energy: -0.717 local terms energy: -235.328569 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -56.622 Dist. restrs. and SS energy: -100.800 (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: 74 Temperature: 1.150000 Total energy: -882.219004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.219004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.819004 (E_RNA) where: Base-Base interactions energy: -525.073 where: short stacking energy: -232.654 Base-Backbone interact. energy: -0.896 local terms energy: -233.850722 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -740.185989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.185989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.185989 (E_RNA) where: Base-Base interactions energy: -396.672 where: short stacking energy: -189.428 Base-Backbone interact. energy: -1.194 local terms energy: -225.319814 where: bonds (distance) C4'-P energy: -56.225 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: -117.000 (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: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -757.308549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.308549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.708549 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -205.772 Base-Backbone interact. energy: -2.147 local terms energy: -210.171303 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: -120.600 (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: 74 Temperature: 1.300000 Total energy: -703.431378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.431378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.231378 (E_RNA) where: Base-Base interactions energy: -397.975 where: short stacking energy: -186.353 Base-Backbone interact. energy: -1.368 local terms energy: -188.888302 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -683.157390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.157390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.557390 (E_RNA) where: Base-Base interactions energy: -393.501 where: short stacking energy: -159.214 Base-Backbone interact. energy: -1.798 local terms energy: -167.258767 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1025.315389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.315389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.715389 (E_RNA) where: Base-Base interactions energy: -627.629 where: short stacking energy: -293.848 Base-Backbone interact. energy: -2.510 local terms energy: -274.575627 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -77.924 Dist. restrs. and SS energy: -120.600 (S_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: 75 Temperature: 0.950000 Total energy: -989.895651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.895651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.295651 (E_RNA) where: Base-Base interactions energy: -587.978 where: short stacking energy: -271.230 Base-Backbone interact. energy: -3.426 local terms energy: -277.891679 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -54.066 flat angles C4'-P-C4' energy: -62.742 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -77.173 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -944.027519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.027519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.427519 (E_RNA) where: Base-Base interactions energy: -556.497 where: short stacking energy: -234.401 Base-Backbone interact. energy: -1.415 local terms energy: -265.514797 where: bonds (distance) C4'-P energy: -56.634 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -45.146 tors. eta vs tors. theta energy: -56.404 Dist. restrs. and SS energy: -120.600 (S_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: 75 Temperature: 1.050000 Total energy: -895.347997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.347997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.547997 (E_RNA) where: Base-Base interactions energy: -519.683 where: short stacking energy: -244.033 Base-Backbone interact. energy: -1.170 local terms energy: -273.695043 where: bonds (distance) C4'-P energy: -61.369 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -66.068 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -873.273843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.273843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.673843 (E_RNA) where: Base-Base interactions energy: -521.298 where: short stacking energy: -238.063 Base-Backbone interact. energy: -0.347 local terms energy: -249.029005 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -58.642 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -866.508027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.508027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.108027 (E_RNA) where: Base-Base interactions energy: -522.533 where: short stacking energy: -229.209 Base-Backbone interact. energy: -0.171 local terms energy: -221.403778 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -750.610468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.610468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.210468 (E_RNA) where: Base-Base interactions energy: -407.317 where: short stacking energy: -186.394 Base-Backbone interact. energy: -1.032 local terms energy: -219.861743 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -741.933333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.933333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.333333 (E_RNA) where: Base-Base interactions energy: -402.416 where: short stacking energy: -179.784 Base-Backbone interact. energy: -0.352 local terms energy: -218.564888 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: -120.600 (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: 75 Temperature: 1.300000 Total energy: -708.703007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.703007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.103007 (E_RNA) where: Base-Base interactions energy: -376.758 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.840 local terms energy: -219.504683 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -688.168118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.168118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.368118 (E_RNA) where: Base-Base interactions energy: -389.648 where: short stacking energy: -174.789 Base-Backbone interact. energy: -0.717 local terms energy: -179.003595 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1031.913000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.913000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.513000 (E_RNA) where: Base-Base interactions energy: -622.811 where: short stacking energy: -288.948 Base-Backbone interact. energy: -1.074 local terms energy: -285.628681 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -62.396 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -74.276 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -984.610681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.610681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.010681 (E_RNA) where: Base-Base interactions energy: -573.595 where: short stacking energy: -257.464 Base-Backbone interact. energy: -0.538 local terms energy: -289.877358 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -59.614 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -73.529 Dist. restrs. and SS energy: -120.600 (S_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: 76 Temperature: 1.000000 Total energy: -955.551206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.551206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.151206 (E_RNA) where: Base-Base interactions energy: -554.604 where: short stacking energy: -248.785 Base-Backbone interact. energy: -1.603 local terms energy: -276.943680 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -44.251 tors. eta vs tors. theta energy: -68.964 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -861.898463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.898463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.098463 (E_RNA) where: Base-Base interactions energy: -514.754 where: short stacking energy: -240.813 Base-Backbone interact. energy: -1.498 local terms energy: -244.846536 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: -100.800 (S_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: 76 Temperature: 1.100000 Total energy: -949.913351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.913351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.113351 (E_RNA) where: Base-Base interactions energy: -584.691 where: short stacking energy: -256.838 Base-Backbone interact. energy: -0.833 local terms energy: -245.589451 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -64.998 Dist. restrs. and SS energy: -118.800 (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: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -838.237649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.237649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.437649 (E_RNA) where: Base-Base interactions energy: -509.018 where: short stacking energy: -238.923 Base-Backbone interact. energy: -0.809 local terms energy: -227.610305 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -61.280 Dist. restrs. and SS energy: -100.800 (S_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: 76 Temperature: 1.200000 Total energy: -767.970870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.970870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.570870 (E_RNA) where: Base-Base interactions energy: -425.155 where: short stacking energy: -191.244 Base-Backbone interact. energy: -1.765 local terms energy: -218.651416 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -730.214242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.214242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.414242 (E_RNA) where: Base-Base interactions energy: -422.317 where: short stacking energy: -207.030 Base-Backbone interact. energy: 2.944 local terms energy: -192.040739 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -725.422521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.422521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.422521 (E_RNA) where: Base-Base interactions energy: -402.071 where: short stacking energy: -190.796 Base-Backbone interact. energy: -0.206 local terms energy: -206.145660 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -685.391425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.391425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.791425 (E_RNA) where: Base-Base interactions energy: -363.906 where: short stacking energy: -142.017 Base-Backbone interact. energy: 2.182 local terms energy: -203.067288 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1025.544649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.544649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.144649 (E_RNA) where: Base-Base interactions energy: -616.439 where: short stacking energy: -264.846 Base-Backbone interact. energy: -0.941 local terms energy: -285.764347 where: bonds (distance) C4'-P energy: -60.836 bonds (distance) P-C4' energy: -59.133 flat angles C4'-P-C4' energy: -61.013 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -61.404 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -999.130021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.130021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.530021 (E_RNA) where: Base-Base interactions energy: -602.253 where: short stacking energy: -281.871 Base-Backbone interact. energy: 0.081 local terms energy: -276.358087 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -56.898 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: -120.600 (S_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: 77 Temperature: 1.000000 Total energy: -970.389285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.389285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.589285 (E_RNA) where: Base-Base interactions energy: -596.590 where: short stacking energy: -246.567 Base-Backbone interact. energy: -1.126 local terms energy: -253.873035 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -60.623 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -997.749741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.749741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.349741 (E_RNA) where: Base-Base interactions energy: -598.197 where: short stacking energy: -267.941 Base-Backbone interact. energy: -1.251 local terms energy: -275.901621 where: bonds (distance) C4'-P energy: -58.292 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -78.834 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -882.686395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.686395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.686395 (E_RNA) where: Base-Base interactions energy: -524.536 where: short stacking energy: -249.637 Base-Backbone interact. energy: 1.433 local terms energy: -260.582690 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -824.047710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.047710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.647710 (E_RNA) where: Base-Base interactions energy: -499.328 where: short stacking energy: -230.489 Base-Backbone interact. energy: -2.121 local terms energy: -218.198852 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -61.704 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -746.018237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.018237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.418237 (E_RNA) where: Base-Base interactions energy: -403.973 where: short stacking energy: -181.444 Base-Backbone interact. energy: -1.021 local terms energy: -220.424404 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -700.599592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.599592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.199592 (E_RNA) where: Base-Base interactions energy: -382.407 where: short stacking energy: -168.275 Base-Backbone interact. energy: -1.280 local terms energy: -203.512467 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -730.170372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.170372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.170372 (E_RNA) where: Base-Base interactions energy: -402.685 where: short stacking energy: -182.556 Base-Backbone interact. energy: -1.324 local terms energy: -209.160782 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -702.328875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.328875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.528875 (E_RNA) where: Base-Base interactions energy: -399.600 where: short stacking energy: -179.675 Base-Backbone interact. energy: 2.123 local terms energy: -186.051816 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1014.915226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.915226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.515226 (E_RNA) where: Base-Base interactions energy: -618.030 where: short stacking energy: -269.527 Base-Backbone interact. energy: -1.573 local terms energy: -272.911935 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -59.532 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1007.168975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.168975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.368975 (E_RNA) where: Base-Base interactions energy: -597.057 where: short stacking energy: -284.941 Base-Backbone interact. energy: 0.796 local terms energy: -292.108159 where: bonds (distance) C4'-P energy: -55.977 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -61.806 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -73.601 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -965.649559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.649559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.049559 (E_RNA) where: Base-Base interactions energy: -581.281 where: short stacking energy: -246.078 Base-Backbone interact. energy: -3.335 local terms energy: -260.433771 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -63.558 Dist. restrs. and SS energy: -120.600 (S_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: 78 Temperature: 1.050000 Total energy: -984.383312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.383312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.983312 (E_RNA) where: Base-Base interactions energy: -593.641 where: short stacking energy: -264.910 Base-Backbone interact. energy: -0.993 local terms energy: -267.349157 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -71.498 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -808.126380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.126380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.726380 (E_RNA) where: Base-Base interactions energy: -464.241 where: short stacking energy: -235.242 Base-Backbone interact. energy: -1.359 local terms energy: -238.126524 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -55.767 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -870.390572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.390572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.390572 (E_RNA) where: Base-Base interactions energy: -543.561 where: short stacking energy: -242.567 Base-Backbone interact. energy: -0.192 local terms energy: -227.637811 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -58.468 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -736.773923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.773923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.373923 (E_RNA) where: Base-Base interactions energy: -400.405 where: short stacking energy: -176.195 Base-Backbone interact. energy: 1.024 local terms energy: -214.992646 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -685.632547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.632547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432547 (E_RNA) where: Base-Base interactions energy: -367.688 where: short stacking energy: -164.387 Base-Backbone interact. energy: -1.496 local terms energy: -201.248185 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -697.081858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.081858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.681858 (E_RNA) where: Base-Base interactions energy: -388.295 where: short stacking energy: -168.963 Base-Backbone interact. energy: -1.865 local terms energy: -184.521825 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -727.670797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.670797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.670797 (E_RNA) where: Base-Base interactions energy: -408.839 where: short stacking energy: -171.695 Base-Backbone interact. energy: 0.667 local terms energy: -202.498713 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1033.082501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.082501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.482501 (E_RNA) where: Base-Base interactions energy: -612.632 where: short stacking energy: -274.093 Base-Backbone interact. energy: -1.823 local terms energy: -298.028074 where: bonds (distance) C4'-P energy: -54.736 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -68.193 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -77.502 Dist. restrs. and SS energy: -120.600 (S_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: 79 Temperature: 0.950000 Total energy: -1005.003574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.003574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.603574 (E_RNA) where: Base-Base interactions energy: -596.755 where: short stacking energy: -288.744 Base-Backbone interact. energy: -2.187 local terms energy: -283.661465 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -62.378 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -79.168 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -970.807664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.807664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.207664 (E_RNA) where: Base-Base interactions energy: -579.726 where: short stacking energy: -256.533 Base-Backbone interact. energy: -2.212 local terms energy: -268.269494 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -64.594 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -976.956085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.956085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.156085 (E_RNA) where: Base-Base interactions energy: -598.986 where: short stacking energy: -260.721 Base-Backbone interact. energy: -1.841 local terms energy: -257.328888 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -70.035 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -828.658514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.658514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.458514 (E_RNA) where: Base-Base interactions energy: -462.658 where: short stacking energy: -228.109 Base-Backbone interact. energy: -0.534 local terms energy: -259.266325 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -62.950 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -59.125 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -841.504323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.504323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.704323 (E_RNA) where: Base-Base interactions energy: -501.495 where: short stacking energy: -235.506 Base-Backbone interact. energy: -2.223 local terms energy: -236.985800 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -56.927 Dist. restrs. and SS energy: -100.800 (S_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: 79 Temperature: 1.200000 Total energy: -765.911602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.911602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.911602 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -200.158 Base-Backbone interact. energy: 1.101 local terms energy: -221.764868 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -698.993322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.993322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793322 (E_RNA) where: Base-Base interactions energy: -389.999 where: short stacking energy: -177.665 Base-Backbone interact. energy: -0.325 local terms energy: -193.469058 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -684.785231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.785231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.385231 (E_RNA) where: Base-Base interactions energy: -373.984 where: short stacking energy: -173.799 Base-Backbone interact. energy: -1.528 local terms energy: -195.873183 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -700.237771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.237771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.037771 (E_RNA) where: Base-Base interactions energy: -387.449 where: short stacking energy: -176.238 Base-Backbone interact. energy: -1.510 local terms energy: -196.078415 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1030.296850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.296850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.696850 (E_RNA) where: Base-Base interactions energy: -621.154 where: short stacking energy: -287.706 Base-Backbone interact. energy: -2.495 local terms energy: -286.048212 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -67.529 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -72.440 Dist. restrs. and SS energy: -120.600 (S_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: 80 Temperature: 0.950000 Total energy: -984.173450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.173450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.373450 (E_RNA) where: Base-Base interactions energy: -584.498 where: short stacking energy: -274.073 Base-Backbone interact. energy: -0.897 local terms energy: -279.978448 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -73.529 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -984.698925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.698925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.098925 (E_RNA) where: Base-Base interactions energy: -591.273 where: short stacking energy: -273.189 Base-Backbone interact. energy: -3.300 local terms energy: -269.525761 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -61.293 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -984.976367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.976367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.576367 (E_RNA) where: Base-Base interactions energy: -601.638 where: short stacking energy: -270.480 Base-Backbone interact. energy: 0.706 local terms energy: -261.644445 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -73.678 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -850.040145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.040145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.640145 (E_RNA) where: Base-Base interactions energy: -499.113 where: short stacking energy: -207.167 Base-Backbone interact. energy: -1.387 local terms energy: -245.140379 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -765.897653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.897653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.097653 (E_RNA) where: Base-Base interactions energy: -436.767 where: short stacking energy: -219.550 Base-Backbone interact. energy: -2.044 local terms energy: -226.286671 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: -100.800 (S_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: 80 Temperature: 1.200000 Total energy: -815.535566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.535566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.935566 (E_RNA) where: Base-Base interactions energy: -467.763 where: short stacking energy: -210.590 Base-Backbone interact. energy: -0.443 local terms energy: -226.729685 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -709.414653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.414653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.814653 (E_RNA) where: Base-Base interactions energy: -393.537 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.556 local terms energy: -194.721846 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -730.034340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.034340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.434340 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -170.586 Base-Backbone interact. energy: -1.940 local terms energy: -186.121658 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -689.811456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.811456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811456 (E_RNA) where: Base-Base interactions energy: -394.287 where: short stacking energy: -185.816 Base-Backbone interact. energy: 0.410 local terms energy: -178.934354 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1017.038213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.038213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.638213 (E_RNA) where: Base-Base interactions energy: -604.110 where: short stacking energy: -279.378 Base-Backbone interact. energy: -2.496 local terms energy: -288.032876 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -76.816 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1005.731533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.731533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.131533 (E_RNA) where: Base-Base interactions energy: -614.368 where: short stacking energy: -272.450 Base-Backbone interact. energy: -1.434 local terms energy: -269.329058 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -63.849 Dist. restrs. and SS energy: -120.600 (S_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: 81 Temperature: 1.000000 Total energy: -983.543064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.543064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.143064 (E_RNA) where: Base-Base interactions energy: -573.235 where: short stacking energy: -271.651 Base-Backbone interact. energy: -1.851 local terms energy: -286.057602 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -61.187 flat angles C4'-P-C4' energy: -63.503 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -77.515 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -992.367917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.367917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.967917 (E_RNA) where: Base-Base interactions energy: -596.712 where: short stacking energy: -273.006 Base-Backbone interact. energy: -2.451 local terms energy: -270.804821 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -79.513 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -894.616547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.616547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.416547 (E_RNA) where: Base-Base interactions energy: -519.339 where: short stacking energy: -242.807 Base-Backbone interact. energy: -2.575 local terms energy: -266.502859 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -68.123 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -810.229257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.229257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.429257 (E_RNA) where: Base-Base interactions energy: -449.022 where: short stacking energy: -206.400 Base-Backbone interact. energy: 5.394 local terms energy: -247.801137 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -778.624622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.624622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.624622 (E_RNA) where: Base-Base interactions energy: -453.327 where: short stacking energy: -199.013 Base-Backbone interact. energy: -0.972 local terms energy: -225.325758 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -723.685270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.685270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.085270 (E_RNA) where: Base-Base interactions energy: -396.663 where: short stacking energy: -167.318 Base-Backbone interact. energy: -1.300 local terms energy: -205.121684 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: -120.600 (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: 81 Temperature: 1.300000 Total energy: -702.744589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.744589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.344589 (E_RNA) where: Base-Base interactions energy: -396.804 where: short stacking energy: -165.101 Base-Backbone interact. energy: 0.667 local terms energy: -184.207337 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -677.659395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.659395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.059395 (E_RNA) where: Base-Base interactions energy: -362.858 where: short stacking energy: -148.819 Base-Backbone interact. energy: 0.527 local terms energy: -194.727746 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -60.425 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1011.592128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.592128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.192128 (E_RNA) where: Base-Base interactions energy: -612.941 where: short stacking energy: -278.701 Base-Backbone interact. energy: -1.643 local terms energy: -274.608793 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -64.311 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1012.701460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.701460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.301460 (E_RNA) where: Base-Base interactions energy: -620.678 where: short stacking energy: -278.917 Base-Backbone interact. energy: -4.167 local terms energy: -265.457062 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -71.900 Dist. restrs. and SS energy: -122.400 (S_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: 82 Temperature: 1.000000 Total energy: -985.360433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.360433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.960433 (E_RNA) where: Base-Base interactions energy: -589.610 where: short stacking energy: -264.948 Base-Backbone interact. energy: -1.338 local terms energy: -272.013021 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -61.997 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1001.183879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.183879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.383879 (E_RNA) where: Base-Base interactions energy: -608.780 where: short stacking energy: -258.881 Base-Backbone interact. energy: -1.314 local terms energy: -272.290412 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -44.821 tors. eta vs tors. theta energy: -72.253 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -879.937591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.937591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.537591 (E_RNA) where: Base-Base interactions energy: -519.650 where: short stacking energy: -244.406 Base-Backbone interact. energy: -1.453 local terms energy: -254.434806 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -817.979916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.979916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.779916 (E_RNA) where: Base-Base interactions energy: -474.188 where: short stacking energy: -207.068 Base-Backbone interact. energy: -0.121 local terms energy: -228.470500 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -760.823704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.823704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.423704 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -200.750 Base-Backbone interact. energy: -2.071 local terms energy: -233.775349 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -743.724157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.724157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.924157 (E_RNA) where: Base-Base interactions energy: -410.640 where: short stacking energy: -174.477 Base-Backbone interact. energy: -3.182 local terms energy: -211.102482 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: -118.800 (S_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: 82 Temperature: 1.300000 Total energy: -714.489934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.489934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.889934 (E_RNA) where: Base-Base interactions energy: -405.791 where: short stacking energy: -179.223 Base-Backbone interact. energy: 0.042 local terms energy: -188.140670 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -709.520980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.520980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.920980 (E_RNA) where: Base-Base interactions energy: -400.174 where: short stacking energy: -187.934 Base-Backbone interact. energy: -0.460 local terms energy: -197.287178 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1027.984247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.984247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.984247 (E_RNA) where: Base-Base interactions energy: -625.714 where: short stacking energy: -260.833 Base-Backbone interact. energy: -1.468 local terms energy: -283.801637 where: bonds (distance) C4'-P energy: -56.909 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -45.077 tors. eta vs tors. theta energy: -67.133 Dist. restrs. and SS energy: -117.000 (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: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1012.761412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.761412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.161412 (E_RNA) where: Base-Base interactions energy: -611.283 where: short stacking energy: -271.331 Base-Backbone interact. energy: -3.314 local terms energy: -277.564724 where: bonds (distance) C4'-P energy: -56.142 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -70.385 Dist. restrs. and SS energy: -120.600 (S_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: 83 Temperature: 1.000000 Total energy: -978.985472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.985472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.385472 (E_RNA) where: Base-Base interactions energy: -584.775 where: short stacking energy: -269.748 Base-Backbone interact. energy: -0.899 local terms energy: -272.711246 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -69.093 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1003.443488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.443488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.643488 (E_RNA) where: Base-Base interactions energy: -620.716 where: short stacking energy: -269.405 Base-Backbone interact. energy: -1.901 local terms energy: -262.026507 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -79.003 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -829.549146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.549146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.949146 (E_RNA) where: Base-Base interactions energy: -494.906 where: short stacking energy: -225.874 Base-Backbone interact. energy: -1.902 local terms energy: -230.140991 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -836.897766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.897766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.297766 (E_RNA) where: Base-Base interactions energy: -483.813 where: short stacking energy: -216.394 Base-Backbone interact. energy: 0.413 local terms energy: -232.897173 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -54.490 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -768.211942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.211942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.011942 (E_RNA) where: Base-Base interactions energy: -440.123 where: short stacking energy: -210.288 Base-Backbone interact. energy: -2.412 local terms energy: -228.476612 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -738.925628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.925628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.525628 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -190.443 Base-Backbone interact. energy: -1.334 local terms energy: -210.026505 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -721.072590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.072590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.072590 (E_RNA) where: Base-Base interactions energy: -398.186 where: short stacking energy: -179.438 Base-Backbone interact. energy: -1.123 local terms energy: -204.763706 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -693.738389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.738389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.338389 (E_RNA) where: Base-Base interactions energy: -399.539 where: short stacking energy: -187.386 Base-Backbone interact. energy: -0.853 local terms energy: -179.946201 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: -113.400 (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: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1031.161877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.161877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.761877 (E_RNA) where: Base-Base interactions energy: -631.414 where: short stacking energy: -277.144 Base-Backbone interact. energy: -2.797 local terms energy: -274.550734 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -65.719 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1037.441930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.441930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.041930 (E_RNA) where: Base-Base interactions energy: -641.174 where: short stacking energy: -267.056 Base-Backbone interact. energy: 0.484 local terms energy: -274.352333 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -58.841 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -72.308 Dist. restrs. and SS energy: -122.400 (S_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: 84 Temperature: 1.000000 Total energy: -1057.954826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.954826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.354826 (E_RNA) where: Base-Base interactions energy: -646.108 where: short stacking energy: -284.897 Base-Backbone interact. energy: -0.504 local terms energy: -290.743157 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -65.935 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -85.492 Dist. restrs. and SS energy: -120.600 (S_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: 84 Temperature: 1.050000 Total energy: -953.189438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.189438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.789438 (E_RNA) where: Base-Base interactions energy: -566.407 where: short stacking energy: -258.912 Base-Backbone interact. energy: -1.229 local terms energy: -263.152832 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -73.896 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -880.221917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.221917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.621917 (E_RNA) where: Base-Base interactions energy: -542.051 where: short stacking energy: -256.610 Base-Backbone interact. energy: -1.252 local terms energy: -234.318542 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -65.180 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -830.892686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.892686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.292686 (E_RNA) where: Base-Base interactions energy: -480.916 where: short stacking energy: -214.837 Base-Backbone interact. energy: -1.347 local terms energy: -228.030311 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -758.994092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.994092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.794092 (E_RNA) where: Base-Base interactions energy: -440.301 where: short stacking energy: -191.698 Base-Backbone interact. energy: -2.185 local terms energy: -219.307612 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: -97.200 (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: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -727.828480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.828480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.628480 (E_RNA) where: Base-Base interactions energy: -417.372 where: short stacking energy: -184.995 Base-Backbone interact. energy: -0.564 local terms energy: -194.692856 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -715.695529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.695529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.695529 (E_RNA) where: Base-Base interactions energy: -387.644 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.503 local terms energy: -210.549008 where: bonds (distance) C4'-P energy: -55.182 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -700.393123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.393123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.593123 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.101 local terms energy: -189.352052 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1024.786361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.786361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.986361 (E_RNA) where: Base-Base interactions energy: -633.811 where: short stacking energy: -282.999 Base-Backbone interact. energy: -2.592 local terms energy: -269.583294 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -65.544 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1068.775172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.775172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.375172 (E_RNA) where: Base-Base interactions energy: -648.399 where: short stacking energy: -281.545 Base-Backbone interact. energy: -1.597 local terms energy: -296.378813 where: bonds (distance) C4'-P energy: -59.746 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -42.654 tors. eta vs tors. theta energy: -82.736 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -995.589895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.589895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.189895 (E_RNA) where: Base-Base interactions energy: -611.515 where: short stacking energy: -259.385 Base-Backbone interact. energy: -3.513 local terms energy: -258.161529 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -65.651 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -941.103351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.103351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.703351 (E_RNA) where: Base-Base interactions energy: -562.532 where: short stacking energy: -255.549 Base-Backbone interact. energy: -2.304 local terms energy: -253.866858 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -64.749 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -872.659895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.659895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.059895 (E_RNA) where: Base-Base interactions energy: -528.638 where: short stacking energy: -250.291 Base-Backbone interact. energy: -0.809 local terms energy: -240.612730 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -61.532 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -820.435253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.435253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.835253 (E_RNA) where: Base-Base interactions energy: -482.163 where: short stacking energy: -234.954 Base-Backbone interact. energy: -0.137 local terms energy: -217.535491 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -751.502095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.502095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.702095 (E_RNA) where: Base-Base interactions energy: -442.281 where: short stacking energy: -188.706 Base-Backbone interact. energy: 0.850 local terms energy: -209.270286 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -747.755393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.755393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.155393 (E_RNA) where: Base-Base interactions energy: -407.449 where: short stacking energy: -183.329 Base-Backbone interact. energy: -0.508 local terms energy: -219.199095 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -699.241596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.241596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.241596 (E_RNA) where: Base-Base interactions energy: -387.571 where: short stacking energy: -176.376 Base-Backbone interact. energy: 0.641 local terms energy: -195.311492 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -702.178887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.178887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178887 (E_RNA) where: Base-Base interactions energy: -396.597 where: short stacking energy: -167.299 Base-Backbone interact. energy: 0.957 local terms energy: -189.538911 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1102.520027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.520027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.120027 (E_RNA) where: Base-Base interactions energy: -673.099 where: short stacking energy: -304.273 Base-Backbone interact. energy: 0.693 local terms energy: -307.714816 where: bonds (distance) C4'-P energy: -58.636 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -42.390 tors. eta vs tors. theta energy: -88.656 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -973.127512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.127512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.527512 (E_RNA) where: Base-Base interactions energy: -576.313 where: short stacking energy: -254.802 Base-Backbone interact. energy: -1.998 local terms energy: -274.216185 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -68.718 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -992.573953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.573953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.973953 (E_RNA) where: Base-Base interactions energy: -592.017 where: short stacking energy: -264.101 Base-Backbone interact. energy: -2.848 local terms energy: -277.108361 where: bonds (distance) C4'-P energy: -58.646 bonds (distance) P-C4' energy: -56.006 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -70.373 Dist. restrs. and SS energy: -120.600 (S_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: 86 Temperature: 1.050000 Total energy: -942.982767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.982767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.382767 (E_RNA) where: Base-Base interactions energy: -548.718 where: short stacking energy: -252.817 Base-Backbone interact. energy: -1.042 local terms energy: -272.623373 where: bonds (distance) C4'-P energy: -55.567 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -73.126 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -879.543545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.543545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.943545 (E_RNA) where: Base-Base interactions energy: -521.915 where: short stacking energy: -238.971 Base-Backbone interact. energy: -2.424 local terms energy: -252.604150 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -64.681 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -836.979904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.979904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.179904 (E_RNA) where: Base-Base interactions energy: -480.784 where: short stacking energy: -222.873 Base-Backbone interact. energy: -2.104 local terms energy: -235.292486 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: -118.800 (S_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: 86 Temperature: 1.200000 Total energy: -741.607848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.607848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.807848 (E_RNA) where: Base-Base interactions energy: -421.756 where: short stacking energy: -202.429 Base-Backbone interact. energy: -1.256 local terms energy: -217.795766 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -746.771868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.771868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.571868 (E_RNA) where: Base-Base interactions energy: -434.669 where: short stacking energy: -192.437 Base-Backbone interact. energy: -0.334 local terms energy: -196.568785 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -725.661852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.661852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.061852 (E_RNA) where: Base-Base interactions energy: -408.765 where: short stacking energy: -188.863 Base-Backbone interact. energy: -0.613 local terms energy: -195.684552 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -711.008308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.008308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.208308 (E_RNA) where: Base-Base interactions energy: -389.906 where: short stacking energy: -169.172 Base-Backbone interact. energy: 0.159 local terms energy: -202.461297 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1098.976238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.976238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.576238 (E_RNA) where: Base-Base interactions energy: -658.994 where: short stacking energy: -302.145 Base-Backbone interact. energy: -1.058 local terms energy: -316.523639 where: bonds (distance) C4'-P energy: -59.732 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -62.177 flat angles P-C4'-P energy: -47.198 tors. eta vs tors. theta energy: -89.069 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1024.609478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.609478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.009478 (E_RNA) where: Base-Base interactions energy: -618.643 where: short stacking energy: -277.974 Base-Backbone interact. energy: -1.787 local terms energy: -283.579579 where: bonds (distance) C4'-P energy: -57.476 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -946.577791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.577791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.177791 (E_RNA) where: Base-Base interactions energy: -556.916 where: short stacking energy: -261.997 Base-Backbone interact. energy: -2.020 local terms energy: -265.242189 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -66.316 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -953.809724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.809724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.409724 (E_RNA) where: Base-Base interactions energy: -564.726 where: short stacking energy: -249.957 Base-Backbone interact. energy: -1.299 local terms energy: -265.384899 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -65.533 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -898.182699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.182699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.782699 (E_RNA) where: Base-Base interactions energy: -527.406 where: short stacking energy: -226.445 Base-Backbone interact. energy: -0.197 local terms energy: -266.178856 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -67.700 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -840.505151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.505151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.905151 (E_RNA) where: Base-Base interactions energy: -459.702 where: short stacking energy: -217.269 Base-Backbone interact. energy: -1.103 local terms energy: -259.100006 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -56.479 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -714.654967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.654967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.654967 (E_RNA) where: Base-Base interactions energy: -400.760 where: short stacking energy: -175.990 Base-Backbone interact. energy: -0.147 local terms energy: -214.748392 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: -99.000 (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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -753.856442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.856442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.256442 (E_RNA) where: Base-Base interactions energy: -420.690 where: short stacking energy: -183.881 Base-Backbone interact. energy: -1.356 local terms energy: -211.210509 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -702.397757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.397757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.797757 (E_RNA) where: Base-Base interactions energy: -395.879 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.868 local terms energy: -185.050639 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -686.435938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.435938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.835938 (E_RNA) where: Base-Base interactions energy: -391.091 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.444 local terms energy: -174.301317 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1111.006973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.006973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.406973 (E_RNA) where: Base-Base interactions energy: -678.487 where: short stacking energy: -310.417 Base-Backbone interact. energy: -2.337 local terms energy: -309.583144 where: bonds (distance) C4'-P energy: -55.278 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -91.307 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1032.596202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.596202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.396202 (E_RNA) where: Base-Base interactions energy: -632.798 where: short stacking energy: -292.908 Base-Backbone interact. energy: 0.073 local terms energy: -284.671662 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -48.574 tors. eta vs tors. theta energy: -77.066 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -977.546824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.546824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.946824 (E_RNA) where: Base-Base interactions energy: -592.323 where: short stacking energy: -268.363 Base-Backbone interact. energy: -1.528 local terms energy: -263.095035 where: bonds (distance) C4'-P energy: -55.361 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -58.311 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -65.378 Dist. restrs. and SS energy: -120.600 (S_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: 88 Temperature: 1.050000 Total energy: -927.278725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.278725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.478725 (E_RNA) where: Base-Base interactions energy: -562.165 where: short stacking energy: -264.377 Base-Backbone interact. energy: -0.585 local terms energy: -245.728876 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -900.180867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.180867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.780867 (E_RNA) where: Base-Base interactions energy: -535.884 where: short stacking energy: -240.167 Base-Backbone interact. energy: -0.047 local terms energy: -259.849048 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -56.936 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -856.879455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.879455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.079455 (E_RNA) where: Base-Base interactions energy: -491.352 where: short stacking energy: -222.168 Base-Backbone interact. energy: 0.928 local terms energy: -247.654896 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -55.476 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -61.315 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -769.894483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.894483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.094483 (E_RNA) where: Base-Base interactions energy: -431.150 where: short stacking energy: -206.709 Base-Backbone interact. energy: -1.274 local terms energy: -218.670295 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -723.448038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.448038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.448038 (E_RNA) where: Base-Base interactions energy: -402.836 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.776 local terms energy: -220.836182 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -688.966088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.966088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.966088 (E_RNA) where: Base-Base interactions energy: -390.822 where: short stacking energy: -166.245 Base-Backbone interact. energy: -1.563 local terms energy: -179.581553 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -697.654622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.654622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.854622 (E_RNA) where: Base-Base interactions energy: -378.569 where: short stacking energy: -168.929 Base-Backbone interact. energy: 0.398 local terms energy: -200.683261 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1082.330147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.330147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.930147 (E_RNA) where: Base-Base interactions energy: -674.309 where: short stacking energy: -288.623 Base-Backbone interact. energy: -3.166 local terms energy: -282.455422 where: bonds (distance) C4'-P energy: -57.443 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -86.324 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1033.090285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.090285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.690285 (E_RNA) where: Base-Base interactions energy: -614.967 where: short stacking energy: -286.266 Base-Backbone interact. energy: -2.816 local terms energy: -292.907063 where: bonds (distance) C4'-P energy: -57.716 bonds (distance) P-C4' energy: -57.964 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -73.228 Dist. restrs. and SS energy: -122.400 (S_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: 89 Temperature: 1.000000 Total energy: -979.941279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.941279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.541279 (E_RNA) where: Base-Base interactions energy: -573.699 where: short stacking energy: -258.752 Base-Backbone interact. energy: -1.053 local terms energy: -282.788808 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -75.470 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -912.764571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.764571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.364571 (E_RNA) where: Base-Base interactions energy: -549.184 where: short stacking energy: -225.448 Base-Backbone interact. energy: 0.267 local terms energy: -259.447280 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -62.683 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -63.345 Dist. restrs. and SS energy: -104.400 (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: 89 Temperature: 1.100000 Total energy: -891.223169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.223169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.823169 (E_RNA) where: Base-Base interactions energy: -522.924 where: short stacking energy: -213.749 Base-Backbone interact. energy: -1.331 local terms energy: -244.568195 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -53.813 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -840.676580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.676580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.076580 (E_RNA) where: Base-Base interactions energy: -480.187 where: short stacking energy: -229.076 Base-Backbone interact. energy: -0.682 local terms energy: -239.206873 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -748.162609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.162609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.762609 (E_RNA) where: Base-Base interactions energy: -414.355 where: short stacking energy: -179.878 Base-Backbone interact. energy: 0.226 local terms energy: -211.633044 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -696.511088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.511088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.511088 (E_RNA) where: Base-Base interactions energy: -369.203 where: short stacking energy: -160.941 Base-Backbone interact. energy: 2.186 local terms energy: -230.493311 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: -99.000 (S_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: 89 Temperature: 1.300000 Total energy: -708.927842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.927842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.727842 (E_RNA) where: Base-Base interactions energy: -398.482 where: short stacking energy: -185.952 Base-Backbone interact. energy: -0.966 local terms energy: -194.279531 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: -115.200 (S_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: 89 Temperature: 1.350000 Total energy: -699.123921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.123921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.323921 (E_RNA) where: Base-Base interactions energy: -390.210 where: short stacking energy: -177.774 Base-Backbone interact. energy: 1.351 local terms energy: -191.464362 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1099.825852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.825852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.225852 (E_RNA) where: Base-Base interactions energy: -673.383 where: short stacking energy: -299.243 Base-Backbone interact. energy: -0.841 local terms energy: -305.002658 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -66.155 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -83.690 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1040.641525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.641525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.041525 (E_RNA) where: Base-Base interactions energy: -626.221 where: short stacking energy: -282.682 Base-Backbone interact. energy: -0.664 local terms energy: -293.156136 where: bonds (distance) C4'-P energy: -53.719 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -66.444 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -74.740 Dist. restrs. and SS energy: -120.600 (S_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: 90 Temperature: 1.000000 Total energy: -968.858065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.858065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.458065 (E_RNA) where: Base-Base interactions energy: -588.075 where: short stacking energy: -266.769 Base-Backbone interact. energy: 0.438 local terms energy: -258.820869 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -71.773 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -908.788803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.788803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.388803 (E_RNA) where: Base-Base interactions energy: -527.549 where: short stacking energy: -260.536 Base-Backbone interact. energy: -0.842 local terms energy: -275.997425 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -71.862 Dist. restrs. and SS energy: -104.400 (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: 90 Temperature: 1.100000 Total energy: -937.526885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.526885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.926885 (E_RNA) where: Base-Base interactions energy: -557.938 where: short stacking energy: -246.347 Base-Backbone interact. energy: -2.832 local terms energy: -256.156013 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -63.480 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -827.025793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.025793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.025793 (E_RNA) where: Base-Base interactions energy: -479.753 where: short stacking energy: -226.922 Base-Backbone interact. energy: 2.464 local terms energy: -232.737283 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -758.056679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.056679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.256679 (E_RNA) where: Base-Base interactions energy: -419.619 where: short stacking energy: -205.319 Base-Backbone interact. energy: -1.226 local terms energy: -218.411333 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -725.216596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.216596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.616596 (E_RNA) where: Base-Base interactions energy: -409.649 where: short stacking energy: -186.462 Base-Backbone interact. energy: -0.491 local terms energy: -212.476499 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: -102.600 (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: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -701.705240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.705240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.905240 (E_RNA) where: Base-Base interactions energy: -382.219 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.815 local terms energy: -199.871463 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -667.459771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.459771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.859771 (E_RNA) where: Base-Base interactions energy: -373.559 where: short stacking energy: -150.465 Base-Backbone interact. energy: 4.018 local terms energy: -177.318305 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -25.336 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1102.554494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.554494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.154494 (E_RNA) where: Base-Base interactions energy: -688.908 where: short stacking energy: -315.455 Base-Backbone interact. energy: -1.830 local terms energy: -289.416701 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -83.501 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1040.114737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.114737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.714737 (E_RNA) where: Base-Base interactions energy: -636.784 where: short stacking energy: -290.241 Base-Backbone interact. energy: -0.902 local terms energy: -280.029056 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -64.514 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -74.501 Dist. restrs. and SS energy: -122.400 (S_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: 91 Temperature: 1.000000 Total energy: -972.264095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.264095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.864095 (E_RNA) where: Base-Base interactions energy: -577.445 where: short stacking energy: -267.136 Base-Backbone interact. energy: -2.618 local terms energy: -269.800860 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -71.799 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -937.973270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.973270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.173270 (E_RNA) where: Base-Base interactions energy: -557.619 where: short stacking energy: -253.219 Base-Backbone interact. energy: -1.228 local terms energy: -260.325689 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -63.039 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -923.697560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.697560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.297560 (E_RNA) where: Base-Base interactions energy: -543.791 where: short stacking energy: -264.749 Base-Backbone interact. energy: -2.122 local terms energy: -273.384541 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -58.254 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -75.167 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -832.159683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.159683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.559683 (E_RNA) where: Base-Base interactions energy: -470.742 where: short stacking energy: -221.862 Base-Backbone interact. energy: -1.063 local terms energy: -239.754681 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -54.530 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -756.275887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.275887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.675887 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -190.673 Base-Backbone interact. energy: -0.880 local terms energy: -220.096650 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -750.656325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.656325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.656325 (E_RNA) where: Base-Base interactions energy: -416.419 where: short stacking energy: -205.317 Base-Backbone interact. energy: -1.247 local terms energy: -233.990213 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -53.311 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -688.005388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.005388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.005388 (E_RNA) where: Base-Base interactions energy: -373.841 where: short stacking energy: -158.098 Base-Backbone interact. energy: -1.924 local terms energy: -195.240308 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -675.110597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.110597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.910597 (E_RNA) where: Base-Base interactions energy: -362.749 where: short stacking energy: -163.774 Base-Backbone interact. energy: -1.253 local terms energy: -195.908457 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1098.844884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.844884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.444884 (E_RNA) where: Base-Base interactions energy: -684.881 where: short stacking energy: -295.179 Base-Backbone interact. energy: -1.930 local terms energy: -289.633299 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -54.066 flat angles C4'-P-C4' energy: -60.737 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -82.142 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1056.603641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.603641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.203641 (E_RNA) where: Base-Base interactions energy: -637.518 where: short stacking energy: -284.943 Base-Backbone interact. energy: 1.016 local terms energy: -297.700708 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -60.772 flat angles C4'-P-C4' energy: -66.981 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -78.402 Dist. restrs. and SS energy: -122.400 (S_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: 92 Temperature: 1.000000 Total energy: -945.108306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.108306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.508306 (E_RNA) where: Base-Base interactions energy: -576.010 where: short stacking energy: -240.601 Base-Backbone interact. energy: 0.156 local terms energy: -248.654094 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -57.630 Dist. restrs. and SS energy: -120.600 (S_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: 92 Temperature: 1.050000 Total energy: -961.499731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.499731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.099731 (E_RNA) where: Base-Base interactions energy: -566.073 where: short stacking energy: -261.779 Base-Backbone interact. energy: -0.387 local terms energy: -272.639626 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -70.044 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -898.039285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.039285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.439285 (E_RNA) where: Base-Base interactions energy: -525.295 where: short stacking energy: -247.073 Base-Backbone interact. energy: -0.565 local terms energy: -269.579935 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -70.630 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -822.361268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.361268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.961268 (E_RNA) where: Base-Base interactions energy: -470.396 where: short stacking energy: -210.238 Base-Backbone interact. energy: -0.881 local terms energy: -228.684971 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -774.277823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.277823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.677823 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -202.685 Base-Backbone interact. energy: 0.350 local terms energy: -228.924774 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: -111.600 (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: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -693.552805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.552805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.152805 (E_RNA) where: Base-Base interactions energy: -386.665 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.254 local terms energy: -193.233257 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -707.066519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.066519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.466519 (E_RNA) where: Base-Base interactions energy: -375.345 where: short stacking energy: -159.816 Base-Backbone interact. energy: 0.629 local terms energy: -211.750002 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -715.743799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.743799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.143799 (E_RNA) where: Base-Base interactions energy: -391.173 where: short stacking energy: -169.889 Base-Backbone interact. energy: -1.065 local terms energy: -202.904975 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1108.538278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.538278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.138278 (E_RNA) where: Base-Base interactions energy: -686.398 where: short stacking energy: -291.154 Base-Backbone interact. energy: -2.903 local terms energy: -296.837248 where: bonds (distance) C4'-P energy: -60.186 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -81.892 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1045.145273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.145273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.545273 (E_RNA) where: Base-Base interactions energy: -629.941 where: short stacking energy: -287.719 Base-Backbone interact. energy: -3.937 local terms energy: -290.666885 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -58.356 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -73.804 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -952.937093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.937093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.537093 (E_RNA) where: Base-Base interactions energy: -560.412 where: short stacking energy: -249.395 Base-Backbone interact. energy: -3.796 local terms energy: -266.328807 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -59.369 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -65.269 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -965.002210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.002210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.202210 (E_RNA) where: Base-Base interactions energy: -581.559 where: short stacking energy: -264.162 Base-Backbone interact. energy: -0.639 local terms energy: -264.004628 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -70.052 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -918.238985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.238985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.638985 (E_RNA) where: Base-Base interactions energy: -557.419 where: short stacking energy: -258.718 Base-Backbone interact. energy: -1.634 local terms energy: -256.585430 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -70.874 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -789.059407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.059407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.459407 (E_RNA) where: Base-Base interactions energy: -440.597 where: short stacking energy: -213.625 Base-Backbone interact. energy: 1.115 local terms energy: -228.977217 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -797.307948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.307948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.707948 (E_RNA) where: Base-Base interactions energy: -444.946 where: short stacking energy: -197.109 Base-Backbone interact. energy: -1.323 local terms energy: -230.438197 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -738.428385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.428385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.828385 (E_RNA) where: Base-Base interactions energy: -427.986 where: short stacking energy: -192.204 Base-Backbone interact. energy: 0.505 local terms energy: -190.347352 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -712.859396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.859396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.259396 (E_RNA) where: Base-Base interactions energy: -379.349 where: short stacking energy: -171.756 Base-Backbone interact. energy: -1.755 local terms energy: -211.155002 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -697.031816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.031816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.431816 (E_RNA) where: Base-Base interactions energy: -377.319 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.873 local terms energy: -198.239993 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1106.927476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.927476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.527476 (E_RNA) where: Base-Base interactions energy: -698.577 where: short stacking energy: -310.240 Base-Backbone interact. energy: -1.432 local terms energy: -284.518763 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -82.298 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1023.783901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.783901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.383901 (E_RNA) where: Base-Base interactions energy: -624.258 where: short stacking energy: -278.565 Base-Backbone interact. energy: -1.559 local terms energy: -275.566641 where: bonds (distance) C4'-P energy: -57.836 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -65.384 Dist. restrs. and SS energy: -122.400 (S_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: 94 Temperature: 1.000000 Total energy: -964.702683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.702683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.302683 (E_RNA) where: Base-Base interactions energy: -570.492 where: short stacking energy: -238.158 Base-Backbone interact. energy: -1.170 local terms energy: -270.640853 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -62.152 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -962.426238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.426238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.426238 (E_RNA) where: Base-Base interactions energy: -584.508 where: short stacking energy: -260.622 Base-Backbone interact. energy: -1.456 local terms energy: -259.462166 where: bonds (distance) C4'-P energy: -52.881 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -70.367 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -948.331736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.331736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.731736 (E_RNA) where: Base-Base interactions energy: -602.455 where: short stacking energy: -274.095 Base-Backbone interact. energy: -0.710 local terms energy: -242.567022 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -74.572 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -801.540976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.540976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.740976 (E_RNA) where: Base-Base interactions energy: -451.212 where: short stacking energy: -212.721 Base-Backbone interact. energy: -0.661 local terms energy: -230.868628 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: -118.800 (S_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: 94 Temperature: 1.200000 Total energy: -759.307580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.307580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.907580 (E_RNA) where: Base-Base interactions energy: -416.178 where: short stacking energy: -190.910 Base-Backbone interact. energy: -0.145 local terms energy: -220.584673 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -761.898569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.898569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.498569 (E_RNA) where: Base-Base interactions energy: -423.713 where: short stacking energy: -190.884 Base-Backbone interact. energy: 1.287 local terms energy: -226.073125 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -687.631597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.631597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.831597 (E_RNA) where: Base-Base interactions energy: -357.862 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.976 local terms energy: -209.993198 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -714.715533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.715533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.115533 (E_RNA) where: Base-Base interactions energy: -390.643 where: short stacking energy: -173.445 Base-Backbone interact. energy: -1.152 local terms energy: -202.320526 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1096.592072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.592072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.992072 (E_RNA) where: Base-Base interactions energy: -688.462 where: short stacking energy: -304.861 Base-Backbone interact. energy: -2.022 local terms energy: -285.507498 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -61.610 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -80.010 Dist. restrs. and SS energy: -120.600 (S_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: 95 Temperature: 0.950000 Total energy: -1030.722468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.722468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.922468 (E_RNA) where: Base-Base interactions energy: -618.815 where: short stacking energy: -272.547 Base-Backbone interact. energy: -0.044 local terms energy: -293.063441 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -63.384 flat angles C4'-P-C4' energy: -61.570 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -69.703 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -976.156926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.156926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.756926 (E_RNA) where: Base-Base interactions energy: -575.153 where: short stacking energy: -269.842 Base-Backbone interact. energy: -1.861 local terms energy: -276.742467 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -63.809 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -69.150 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -962.411827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.411827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.611827 (E_RNA) where: Base-Base interactions energy: -574.533 where: short stacking energy: -249.735 Base-Backbone interact. energy: -1.653 local terms energy: -267.425265 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -69.845 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -939.779460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.779460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.179460 (E_RNA) where: Base-Base interactions energy: -551.121 where: short stacking energy: -244.804 Base-Backbone interact. energy: -2.753 local terms energy: -283.305611 where: bonds (distance) C4'-P energy: -59.857 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -76.496 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -793.993212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.993212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.393212 (E_RNA) where: Base-Base interactions energy: -443.563 where: short stacking energy: -214.913 Base-Backbone interact. energy: -0.532 local terms energy: -229.297451 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -776.247306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.247306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.447306 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -210.518 Base-Backbone interact. energy: 4.127 local terms energy: -231.068421 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -728.251113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.251113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.651113 (E_RNA) where: Base-Base interactions energy: -400.021 where: short stacking energy: -174.892 Base-Backbone interact. energy: -2.056 local terms energy: -205.573187 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -710.694824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.694824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.294824 (E_RNA) where: Base-Base interactions energy: -383.162 where: short stacking energy: -180.070 Base-Backbone interact. energy: -1.142 local terms energy: -203.990461 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -725.724602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.724602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.124602 (E_RNA) where: Base-Base interactions energy: -390.488 where: short stacking energy: -187.792 Base-Backbone interact. energy: -0.874 local terms energy: -213.762707 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1102.331045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.331045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.931045 (E_RNA) where: Base-Base interactions energy: -678.330 where: short stacking energy: -285.402 Base-Backbone interact. energy: -2.207 local terms energy: -299.394100 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -67.449 flat angles P-C4'-P energy: -46.253 tors. eta vs tors. theta energy: -79.340 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1049.471254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.471254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.671254 (E_RNA) where: Base-Base interactions energy: -638.394 where: short stacking energy: -282.084 Base-Backbone interact. energy: -0.236 local terms energy: -292.041275 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -67.902 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -78.275 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -974.554733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.554733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.954733 (E_RNA) where: Base-Base interactions energy: -587.561 where: short stacking energy: -262.677 Base-Backbone interact. energy: -0.837 local terms energy: -265.556599 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -951.174449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.174449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.574449 (E_RNA) where: Base-Base interactions energy: -573.226 where: short stacking energy: -265.127 Base-Backbone interact. energy: -2.828 local terms energy: -254.520053 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -69.537 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -949.593081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.593081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.193081 (E_RNA) where: Base-Base interactions energy: -580.687 where: short stacking energy: -270.834 Base-Backbone interact. energy: -1.580 local terms energy: -262.926624 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -70.388 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -806.972408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.972408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.972408 (E_RNA) where: Base-Base interactions energy: -466.865 where: short stacking energy: -209.316 Base-Backbone interact. energy: 0.238 local terms energy: -223.344549 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -781.613464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.613464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.213464 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -201.782 Base-Backbone interact. energy: -0.415 local terms energy: -238.288165 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -725.604444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.604444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.804444 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -193.799 Base-Backbone interact. energy: 0.926 local terms energy: -182.233018 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -714.181786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.181786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.781786 (E_RNA) where: Base-Base interactions energy: -398.184 where: short stacking energy: -189.429 Base-Backbone interact. energy: 1.626 local terms energy: -195.223958 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -688.195449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.195449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.795449 (E_RNA) where: Base-Base interactions energy: -386.276 where: short stacking energy: -168.539 Base-Backbone interact. energy: 0.997 local terms energy: -189.517070 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1103.859523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.859523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.459523 (E_RNA) where: Base-Base interactions energy: -685.098 where: short stacking energy: -304.416 Base-Backbone interact. energy: -1.332 local terms energy: -295.029761 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -62.388 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -83.652 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1030.388989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.388989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.588989 (E_RNA) where: Base-Base interactions energy: -628.930 where: short stacking energy: -282.172 Base-Backbone interact. energy: -0.984 local terms energy: -281.675224 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -63.108 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -70.782 Dist. restrs. and SS energy: -118.800 (S_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: 97 Temperature: 1.000000 Total energy: -971.399586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.399586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.799586 (E_RNA) where: Base-Base interactions energy: -580.681 where: short stacking energy: -256.556 Base-Backbone interact. energy: -1.019 local terms energy: -269.099944 where: bonds (distance) C4'-P energy: -58.643 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -57.810 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -66.725 Dist. restrs. and SS energy: -120.600 (S_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: 97 Temperature: 1.050000 Total energy: -968.008937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.008937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.608937 (E_RNA) where: Base-Base interactions energy: -589.911 where: short stacking energy: -272.134 Base-Backbone interact. energy: -0.806 local terms energy: -272.891705 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -73.153 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -940.445489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.445489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.045489 (E_RNA) where: Base-Base interactions energy: -548.069 where: short stacking energy: -260.170 Base-Backbone interact. energy: -1.942 local terms energy: -268.035020 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -69.409 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -857.508019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.508019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.108019 (E_RNA) where: Base-Base interactions energy: -488.254 where: short stacking energy: -216.291 Base-Backbone interact. energy: -1.507 local terms energy: -245.347494 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -53.448 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -753.558287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.558287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.758287 (E_RNA) where: Base-Base interactions energy: -428.660 where: short stacking energy: -194.676 Base-Backbone interact. energy: -2.663 local terms energy: -203.434622 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -770.939001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.939001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.539001 (E_RNA) where: Base-Base interactions energy: -447.485 where: short stacking energy: -194.253 Base-Backbone interact. energy: -0.391 local terms energy: -200.662188 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -722.984779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.984779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.584779 (E_RNA) where: Base-Base interactions energy: -407.708 where: short stacking energy: -170.357 Base-Backbone interact. energy: 0.693 local terms energy: -193.569936 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -689.799472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.799472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.799472 (E_RNA) where: Base-Base interactions energy: -380.167 where: short stacking energy: -180.492 Base-Backbone interact. energy: 0.459 local terms energy: -193.091446 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1125.970127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.970127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.170127 (E_RNA) where: Base-Base interactions energy: -687.446 where: short stacking energy: -310.974 Base-Backbone interact. energy: -2.898 local terms energy: -316.826415 where: bonds (distance) C4'-P energy: -61.232 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -68.492 flat angles P-C4'-P energy: -49.120 tors. eta vs tors. theta energy: -83.778 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1028.066561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.066561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.466561 (E_RNA) where: Base-Base interactions energy: -625.480 where: short stacking energy: -267.850 Base-Backbone interact. energy: -4.217 local terms energy: -277.769723 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -74.035 Dist. restrs. and SS energy: -120.600 (S_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: 98 Temperature: 1.000000 Total energy: -1010.283569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.283569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.683569 (E_RNA) where: Base-Base interactions energy: -634.095 where: short stacking energy: -287.371 Base-Backbone interact. energy: -2.022 local terms energy: -271.566560 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -82.212 Dist. restrs. and SS energy: -102.600 (S_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: 98 Temperature: 1.050000 Total energy: -966.009543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.009543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.609543 (E_RNA) where: Base-Base interactions energy: -582.718 where: short stacking energy: -249.954 Base-Backbone interact. energy: -0.134 local terms energy: -260.757707 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -61.695 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -930.145462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.145462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.545462 (E_RNA) where: Base-Base interactions energy: -545.421 where: short stacking energy: -251.987 Base-Backbone interact. energy: -0.739 local terms energy: -263.385225 where: bonds (distance) C4'-P energy: -60.574 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -61.058 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -839.682762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.682762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.882762 (E_RNA) where: Base-Base interactions energy: -478.816 where: short stacking energy: -226.382 Base-Backbone interact. energy: -2.472 local terms energy: -239.594341 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -58.193 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -754.540620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.540620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.940620 (E_RNA) where: Base-Base interactions energy: -415.806 where: short stacking energy: -184.578 Base-Backbone interact. energy: -1.785 local terms energy: -216.349669 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -743.571759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.571759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.771759 (E_RNA) where: Base-Base interactions energy: -417.408 where: short stacking energy: -190.658 Base-Backbone interact. energy: -1.087 local terms energy: -206.277071 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -768.991495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.991495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.991495 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -194.844 Base-Backbone interact. energy: -1.703 local terms energy: -216.704919 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -679.006761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.006761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.406761 (E_RNA) where: Base-Base interactions energy: -370.073 where: short stacking energy: -155.709 Base-Backbone interact. energy: 1.385 local terms energy: -189.718597 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1093.247826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.247826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.647826 (E_RNA) where: Base-Base interactions energy: -689.524 where: short stacking energy: -301.016 Base-Backbone interact. energy: 1.103 local terms energy: -284.227093 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -79.772 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1028.538184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.538184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.138184 (E_RNA) where: Base-Base interactions energy: -620.214 where: short stacking energy: -278.285 Base-Backbone interact. energy: -0.698 local terms energy: -285.226166 where: bonds (distance) C4'-P energy: -61.484 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -75.763 Dist. restrs. and SS energy: -122.400 (S_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: 99 Temperature: 1.000000 Total energy: -1006.532121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.532121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.332121 (E_RNA) where: Base-Base interactions energy: -633.712 where: short stacking energy: -291.298 Base-Backbone interact. energy: -0.595 local terms energy: -266.025462 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -80.776 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -959.671940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.671940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.671940 (E_RNA) where: Base-Base interactions energy: -574.371 where: short stacking energy: -266.369 Base-Backbone interact. energy: -3.086 local terms energy: -265.214472 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -67.770 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -924.344955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.344955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.944955 (E_RNA) where: Base-Base interactions energy: -538.618 where: short stacking energy: -229.339 Base-Backbone interact. energy: -0.413 local terms energy: -262.913381 where: bonds (distance) C4'-P energy: -56.625 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -43.528 tors. eta vs tors. theta energy: -54.767 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -793.299438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.299438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.699438 (E_RNA) where: Base-Base interactions energy: -439.218 where: short stacking energy: -198.988 Base-Backbone interact. energy: -0.071 local terms energy: -233.410824 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -769.042806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.042806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.442806 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -192.908 Base-Backbone interact. energy: -1.766 local terms energy: -214.426485 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -750.458570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.458570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.058570 (E_RNA) where: Base-Base interactions energy: -420.700 where: short stacking energy: -189.938 Base-Backbone interact. energy: 0.334 local terms energy: -207.693145 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -709.522104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.522104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.722104 (E_RNA) where: Base-Base interactions energy: -385.470 where: short stacking energy: -175.105 Base-Backbone interact. energy: -0.458 local terms energy: -204.794081 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -686.841910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.841910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.841910 (E_RNA) where: Base-Base interactions energy: -391.566 where: short stacking energy: -171.821 Base-Backbone interact. energy: -1.890 local terms energy: -176.385986 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1098.104430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.104430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.704430 (E_RNA) where: Base-Base interactions energy: -681.740 where: short stacking energy: -295.182 Base-Backbone interact. energy: -2.200 local terms energy: -291.765094 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -62.043 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -43.174 tors. eta vs tors. theta energy: -79.089 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1021.929549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.929549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.529549 (E_RNA) where: Base-Base interactions energy: -621.001 where: short stacking energy: -265.880 Base-Backbone interact. energy: 0.159 local terms energy: -278.686734 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1013.569563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.569563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.169563 (E_RNA) where: Base-Base interactions energy: -623.398 where: short stacking energy: -288.701 Base-Backbone interact. energy: -2.046 local terms energy: -283.725228 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -59.968 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -78.923 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -964.547920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.547920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.947920 (E_RNA) where: Base-Base interactions energy: -560.143 where: short stacking energy: -252.598 Base-Backbone interact. energy: -1.860 local terms energy: -281.945122 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -64.386 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -66.220 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -911.337257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.337257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.937257 (E_RNA) where: Base-Base interactions energy: -529.708 where: short stacking energy: -241.763 Base-Backbone interact. energy: -0.177 local terms energy: -259.051997 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -60.671 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -844.979954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.979954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.379954 (E_RNA) where: Base-Base interactions energy: -492.625 where: short stacking energy: -240.064 Base-Backbone interact. energy: -1.132 local terms energy: -230.622621 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -773.507391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.507391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.307391 (E_RNA) where: Base-Base interactions energy: -413.213 where: short stacking energy: -192.907 Base-Backbone interact. energy: -1.080 local terms energy: -244.014359 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -62.988 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -734.938199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.938199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.138199 (E_RNA) where: Base-Base interactions energy: -410.068 where: short stacking energy: -199.846 Base-Backbone interact. energy: -0.194 local terms energy: -205.875510 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -695.578620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.578620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.578620 (E_RNA) where: Base-Base interactions energy: -399.046 where: short stacking energy: -180.304 Base-Backbone interact. energy: 0.696 local terms energy: -180.227940 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -703.209983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.209983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.809983 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -173.999 Base-Backbone interact. energy: -1.555 local terms energy: -175.996256 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1106.823016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.823016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.423016 (E_RNA) where: Base-Base interactions energy: -689.081 where: short stacking energy: -295.091 Base-Backbone interact. energy: -2.795 local terms energy: -292.547490 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -61.704 flat angles P-C4'-P energy: -46.181 tors. eta vs tors. theta energy: -78.827 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1011.530089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.530089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.930089 (E_RNA) where: Base-Base interactions energy: -613.302 where: short stacking energy: -280.662 Base-Backbone interact. energy: -1.803 local terms energy: -293.825011 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -64.171 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -80.150 Dist. restrs. and SS energy: -102.600 (S_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: 101 Temperature: 1.000000 Total energy: -1009.591893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.591893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.791893 (E_RNA) where: Base-Base interactions energy: -619.864 where: short stacking energy: -275.409 Base-Backbone interact. energy: 0.707 local terms energy: -271.634509 where: bonds (distance) C4'-P energy: -57.666 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -65.255 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -932.064559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.064559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.464559 (E_RNA) where: Base-Base interactions energy: -564.764 where: short stacking energy: -244.664 Base-Backbone interact. energy: 1.029 local terms energy: -247.729365 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -57.298 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -63.660 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -935.459654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.459654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.859654 (E_RNA) where: Base-Base interactions energy: -556.493 where: short stacking energy: -247.569 Base-Backbone interact. energy: -2.326 local terms energy: -256.040458 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -60.214 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -64.643 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -827.121572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.121572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.721572 (E_RNA) where: Base-Base interactions energy: -467.278 where: short stacking energy: -217.092 Base-Backbone interact. energy: 1.644 local terms energy: -239.087466 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -58.852 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -746.055622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.055622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.655622 (E_RNA) where: Base-Base interactions energy: -416.695 where: short stacking energy: -186.225 Base-Backbone interact. energy: 1.735 local terms energy: -208.695346 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -743.281824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.281824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.881824 (E_RNA) where: Base-Base interactions energy: -411.727 where: short stacking energy: -169.788 Base-Backbone interact. energy: -1.058 local terms energy: -208.096364 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -718.293197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.293197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.693197 (E_RNA) where: Base-Base interactions energy: -389.405 where: short stacking energy: -183.914 Base-Backbone interact. energy: -0.036 local terms energy: -208.251234 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -701.888952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.888952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.488952 (E_RNA) where: Base-Base interactions energy: -386.610 where: short stacking energy: -166.677 Base-Backbone interact. energy: -2.391 local terms energy: -190.487893 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1087.602144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.602144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.202144 (E_RNA) where: Base-Base interactions energy: -667.182 where: short stacking energy: -289.780 Base-Backbone interact. energy: -1.101 local terms energy: -296.919707 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -81.299 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1027.085973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.085973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.685973 (E_RNA) where: Base-Base interactions energy: -633.247 where: short stacking energy: -289.821 Base-Backbone interact. energy: 1.097 local terms energy: -290.536002 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -82.230 Dist. restrs. and SS energy: -104.400 (S_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: 102 Temperature: 1.000000 Total energy: -989.944772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.944772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.144772 (E_RNA) where: Base-Base interactions energy: -605.305 where: short stacking energy: -273.210 Base-Backbone interact. energy: -1.091 local terms energy: -264.749480 where: bonds (distance) C4'-P energy: -58.282 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -71.767 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -939.895918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.895918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.495918 (E_RNA) where: Base-Base interactions energy: -562.635 where: short stacking energy: -256.710 Base-Backbone interact. energy: 4.832 local terms energy: -259.692556 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -68.809 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -919.941574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.941574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.541574 (E_RNA) where: Base-Base interactions energy: -556.643 where: short stacking energy: -260.344 Base-Backbone interact. energy: -0.307 local terms energy: -240.591498 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -56.925 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -784.081578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.081578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.681578 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -204.791 Base-Backbone interact. energy: 0.322 local terms energy: -231.917425 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -739.437595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.437595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.437595 (E_RNA) where: Base-Base interactions energy: -403.902 where: short stacking energy: -189.940 Base-Backbone interact. energy: -0.836 local terms energy: -217.699029 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -738.355380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.355380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.955380 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -199.747 Base-Backbone interact. energy: -0.287 local terms energy: -196.889412 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -709.074700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.074700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.274700 (E_RNA) where: Base-Base interactions energy: -390.340 where: short stacking energy: -175.383 Base-Backbone interact. energy: -0.711 local terms energy: -199.223654 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -684.941374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.941374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.341374 (E_RNA) where: Base-Base interactions energy: -392.458 where: short stacking energy: -164.278 Base-Backbone interact. energy: -2.187 local terms energy: -169.697024 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1114.476282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.476282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.076282 (E_RNA) where: Base-Base interactions energy: -708.367 where: short stacking energy: -296.461 Base-Backbone interact. energy: -1.736 local terms energy: -281.973109 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -60.026 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -82.568 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1027.617259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.617259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.417259 (E_RNA) where: Base-Base interactions energy: -614.782 where: short stacking energy: -284.184 Base-Backbone interact. energy: -0.409 local terms energy: -306.226321 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -63.641 flat angles P-C4'-P energy: -43.742 tors. eta vs tors. theta energy: -89.109 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -989.715216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.715216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.315216 (E_RNA) where: Base-Base interactions energy: -602.273 where: short stacking energy: -258.249 Base-Backbone interact. energy: 0.008 local terms energy: -265.050515 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -49.452 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -964.514135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.514135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.714135 (E_RNA) where: Base-Base interactions energy: -570.532 where: short stacking energy: -264.123 Base-Backbone interact. energy: -1.586 local terms energy: -273.596388 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -59.015 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -72.531 Dist. restrs. and SS energy: -118.800 (S_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: 103 Temperature: 1.100000 Total energy: -920.959080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.959080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.159080 (E_RNA) where: Base-Base interactions energy: -540.218 where: short stacking energy: -236.864 Base-Backbone interact. energy: -2.008 local terms energy: -259.932743 where: bonds (distance) C4'-P energy: -50.334 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -47.106 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -808.770582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.770582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.370582 (E_RNA) where: Base-Base interactions energy: -456.570 where: short stacking energy: -233.068 Base-Backbone interact. energy: -1.366 local terms energy: -228.434090 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -55.443 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -754.460367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.460367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.860367 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -201.278 Base-Backbone interact. energy: -1.839 local terms energy: -208.987007 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -755.283865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.283865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.883865 (E_RNA) where: Base-Base interactions energy: -416.241 where: short stacking energy: -203.026 Base-Backbone interact. energy: 0.222 local terms energy: -216.864465 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -701.756444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.756444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.756444 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -181.889 Base-Backbone interact. energy: -1.269 local terms energy: -188.340499 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -691.473378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.473378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.673378 (E_RNA) where: Base-Base interactions energy: -385.741 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.736 local terms energy: -186.196521 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1114.880720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.880720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.480720 (E_RNA) where: Base-Base interactions energy: -692.633 where: short stacking energy: -293.691 Base-Backbone interact. energy: -1.386 local terms energy: -298.461451 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -60.556 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -80.171 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1019.689962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.689962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.489962 (E_RNA) where: Base-Base interactions energy: -622.805 where: short stacking energy: -297.429 Base-Backbone interact. energy: -1.783 local terms energy: -297.901410 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -67.650 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -79.945 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -988.947250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.947250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.347250 (E_RNA) where: Base-Base interactions energy: -592.563 where: short stacking energy: -261.555 Base-Backbone interact. energy: 1.491 local terms energy: -277.275853 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -63.506 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -955.245554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.245554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.845554 (E_RNA) where: Base-Base interactions energy: -578.657 where: short stacking energy: -257.856 Base-Backbone interact. energy: -1.300 local terms energy: -252.888652 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -62.675 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -931.180280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.180280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.580280 (E_RNA) where: Base-Base interactions energy: -551.387 where: short stacking energy: -248.091 Base-Backbone interact. energy: -1.655 local terms energy: -257.538697 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -784.621829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.621829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.021829 (E_RNA) where: Base-Base interactions energy: -447.421 where: short stacking energy: -207.147 Base-Backbone interact. energy: -0.275 local terms energy: -216.325233 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -758.047920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.047920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.447920 (E_RNA) where: Base-Base interactions energy: -407.613 where: short stacking energy: -187.125 Base-Backbone interact. energy: 0.085 local terms energy: -229.919754 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -741.318233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.318233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.918233 (E_RNA) where: Base-Base interactions energy: -398.978 where: short stacking energy: -181.370 Base-Backbone interact. energy: 0.243 local terms energy: -220.183751 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -724.534444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.534444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.934444 (E_RNA) where: Base-Base interactions energy: -404.428 where: short stacking energy: -184.469 Base-Backbone interact. energy: 0.270 local terms energy: -199.776387 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -694.928995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.928995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.328995 (E_RNA) where: Base-Base interactions energy: -376.308 where: short stacking energy: -174.030 Base-Backbone interact. energy: -0.830 local terms energy: -197.190786 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1083.470713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.470713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.070713 (E_RNA) where: Base-Base interactions energy: -671.551 where: short stacking energy: -295.497 Base-Backbone interact. energy: 0.752 local terms energy: -290.272185 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -45.200 tors. eta vs tors. theta energy: -83.248 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -989.775042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.775042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.375042 (E_RNA) where: Base-Base interactions energy: -606.920 where: short stacking energy: -288.094 Base-Backbone interact. energy: -2.164 local terms energy: -276.291249 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -73.657 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -994.502911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.502911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.102911 (E_RNA) where: Base-Base interactions energy: -613.321 where: short stacking energy: -262.895 Base-Backbone interact. energy: -0.489 local terms energy: -258.292546 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -62.008 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -988.412031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.412031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.012031 (E_RNA) where: Base-Base interactions energy: -597.262 where: short stacking energy: -268.116 Base-Backbone interact. energy: -1.619 local terms energy: -267.131072 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -67.990 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -922.984295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.984295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.584295 (E_RNA) where: Base-Base interactions energy: -553.178 where: short stacking energy: -252.721 Base-Backbone interact. energy: -0.381 local terms energy: -247.025420 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -62.632 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -790.502127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.502127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.102127 (E_RNA) where: Base-Base interactions energy: -449.097 where: short stacking energy: -205.419 Base-Backbone interact. energy: -1.941 local terms energy: -217.064217 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -57.787 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -751.833244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.833244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.033244 (E_RNA) where: Base-Base interactions energy: -402.050 where: short stacking energy: -174.965 Base-Backbone interact. energy: -0.859 local terms energy: -230.124286 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -778.315990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.315990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.915990 (E_RNA) where: Base-Base interactions energy: -431.388 where: short stacking energy: -179.663 Base-Backbone interact. energy: 1.567 local terms energy: -226.095097 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -737.422436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.422436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.822436 (E_RNA) where: Base-Base interactions energy: -409.991 where: short stacking energy: -176.735 Base-Backbone interact. energy: -2.620 local terms energy: -204.211880 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -697.349719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.349719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.149719 (E_RNA) where: Base-Base interactions energy: -381.072 where: short stacking energy: -164.333 Base-Backbone interact. energy: -1.249 local terms energy: -199.828883 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1089.942308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.942308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.342308 (E_RNA) where: Base-Base interactions energy: -679.238 where: short stacking energy: -303.137 Base-Backbone interact. energy: -1.769 local terms energy: -288.334784 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -88.768 Dist. restrs. and SS energy: -120.600 (S_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: 106 Temperature: 0.950000 Total energy: -1039.069036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.069036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.469036 (E_RNA) where: Base-Base interactions energy: -643.055 where: short stacking energy: -294.661 Base-Backbone interact. energy: -0.600 local terms energy: -292.814158 where: bonds (distance) C4'-P energy: -57.533 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -62.933 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -81.788 Dist. restrs. and SS energy: -102.600 (S_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: 106 Temperature: 1.000000 Total energy: -995.527797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.527797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.127797 (E_RNA) where: Base-Base interactions energy: -597.199 where: short stacking energy: -261.029 Base-Backbone interact. energy: -0.346 local terms energy: -275.583577 where: bonds (distance) C4'-P energy: -58.103 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -68.958 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -959.081565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.081565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.281565 (E_RNA) where: Base-Base interactions energy: -564.190 where: short stacking energy: -270.368 Base-Backbone interact. energy: -0.848 local terms energy: -275.243967 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -73.439 Dist. restrs. and SS energy: -118.800 (S_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: 106 Temperature: 1.100000 Total energy: -918.061189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.061189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.461189 (E_RNA) where: Base-Base interactions energy: -553.471 where: short stacking energy: -249.713 Base-Backbone interact. energy: -1.394 local terms energy: -242.596831 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -64.696 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -796.604374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.604374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.004374 (E_RNA) where: Base-Base interactions energy: -446.216 where: short stacking energy: -217.020 Base-Backbone interact. energy: -0.274 local terms energy: -229.515125 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -768.555672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.555672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.955672 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -210.865 Base-Backbone interact. energy: -0.224 local terms energy: -217.826083 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -725.664091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.664091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.864091 (E_RNA) where: Base-Base interactions energy: -414.220 where: short stacking energy: -201.447 Base-Backbone interact. energy: -0.503 local terms energy: -192.140786 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -723.426377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.426377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.826377 (E_RNA) where: Base-Base interactions energy: -400.685 where: short stacking energy: -168.598 Base-Backbone interact. energy: -2.761 local terms energy: -199.380205 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -688.342192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.342192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.342192 (E_RNA) where: Base-Base interactions energy: -391.460 where: short stacking energy: -175.993 Base-Backbone interact. energy: -1.183 local terms energy: -178.699646 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1093.784582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.784582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.384582 (E_RNA) where: Base-Base interactions energy: -670.786 where: short stacking energy: -294.798 Base-Backbone interact. energy: -0.824 local terms energy: -299.774844 where: bonds (distance) C4'-P energy: -54.751 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -47.825 tors. eta vs tors. theta energy: -80.553 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1024.038154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.038154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.638154 (E_RNA) where: Base-Base interactions energy: -623.651 where: short stacking energy: -294.119 Base-Backbone interact. energy: -0.437 local terms energy: -295.549355 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -82.842 Dist. restrs. and SS energy: -104.400 (S_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: 107 Temperature: 1.000000 Total energy: -1000.327307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.327307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.527307 (E_RNA) where: Base-Base interactions energy: -602.312 where: short stacking energy: -261.953 Base-Backbone interact. energy: -0.720 local terms energy: -278.495558 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -62.135 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -64.304 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -955.760398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.760398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.160398 (E_RNA) where: Base-Base interactions energy: -554.542 where: short stacking energy: -254.472 Base-Backbone interact. energy: -0.652 local terms energy: -279.966198 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -64.055 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -921.809223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.809223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.009223 (E_RNA) where: Base-Base interactions energy: -538.621 where: short stacking energy: -248.928 Base-Backbone interact. energy: -0.414 local terms energy: -263.974132 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -60.195 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -68.412 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -776.989222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.989222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.789222 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -218.501 Base-Backbone interact. energy: -1.076 local terms energy: -227.501302 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -41.996 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: -115.200 (S_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: 107 Temperature: 1.200000 Total energy: -755.709231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.709231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.309231 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -200.052 Base-Backbone interact. energy: -1.900 local terms energy: -204.161175 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -750.666093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.666093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.466093 (E_RNA) where: Base-Base interactions energy: -411.564 where: short stacking energy: -187.940 Base-Backbone interact. energy: -1.247 local terms energy: -222.654115 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -725.184653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.184653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.584653 (E_RNA) where: Base-Base interactions energy: -404.780 where: short stacking energy: -178.875 Base-Backbone interact. energy: -1.644 local terms energy: -198.160253 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -689.774727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.774727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.974727 (E_RNA) where: Base-Base interactions energy: -378.138 where: short stacking energy: -159.048 Base-Backbone interact. energy: 0.154 local terms energy: -192.990383 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1094.486550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.486550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.086550 (E_RNA) where: Base-Base interactions energy: -671.831 where: short stacking energy: -301.933 Base-Backbone interact. energy: -3.593 local terms energy: -296.662605 where: bonds (distance) C4'-P energy: -58.089 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -62.508 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -85.258 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1029.947515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.947515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.547515 (E_RNA) where: Base-Base interactions energy: -630.122 where: short stacking energy: -291.890 Base-Backbone interact. energy: -2.176 local terms energy: -293.249615 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -61.752 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -83.321 Dist. restrs. and SS energy: -104.400 (S_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: 108 Temperature: 1.000000 Total energy: -978.713123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.713123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.113123 (E_RNA) where: Base-Base interactions energy: -607.325 where: short stacking energy: -257.017 Base-Backbone interact. energy: 2.459 local terms energy: -253.247452 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -58.147 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -962.333535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.333535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.533535 (E_RNA) where: Base-Base interactions energy: -569.132 where: short stacking energy: -247.450 Base-Backbone interact. energy: -0.259 local terms energy: -274.142462 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -60.190 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -70.585 Dist. restrs. and SS energy: -118.800 (S_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: 108 Temperature: 1.100000 Total energy: -956.113986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.113986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.513986 (E_RNA) where: Base-Base interactions energy: -575.496 where: short stacking energy: -248.111 Base-Backbone interact. energy: -0.026 local terms energy: -259.991455 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -66.966 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -770.501861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.501861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.501861 (E_RNA) where: Base-Base interactions energy: -430.916 where: short stacking energy: -211.198 Base-Backbone interact. energy: -1.524 local terms energy: -221.061229 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: -117.000 (S_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: 108 Temperature: 1.200000 Total energy: -753.911364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.911364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.311364 (E_RNA) where: Base-Base interactions energy: -412.781 where: short stacking energy: -186.965 Base-Backbone interact. energy: -0.878 local terms energy: -219.652077 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -757.602350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.602350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.002350 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -207.660 Base-Backbone interact. energy: 0.807 local terms energy: -229.592282 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -54.788 Dist. restrs. and SS energy: -111.600 (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: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -758.202548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.202548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.802548 (E_RNA) where: Base-Base interactions energy: -441.476 where: short stacking energy: -178.309 Base-Backbone interact. energy: -2.059 local terms energy: -192.266775 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -691.895549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.895549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.295549 (E_RNA) where: Base-Base interactions energy: -372.578 where: short stacking energy: -159.909 Base-Backbone interact. energy: -2.387 local terms energy: -196.330842 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1089.887521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.887521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.287521 (E_RNA) where: Base-Base interactions energy: -683.019 where: short stacking energy: -302.523 Base-Backbone interact. energy: -0.867 local terms energy: -285.401324 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -86.274 Dist. restrs. and SS energy: -120.600 (S_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: 109 Temperature: 0.950000 Total energy: -1008.377879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.377879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.777879 (E_RNA) where: Base-Base interactions energy: -605.872 where: short stacking energy: -258.826 Base-Backbone interact. energy: -2.189 local terms energy: -279.716072 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -55.338 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -70.967 Dist. restrs. and SS energy: -120.600 (S_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: 109 Temperature: 1.000000 Total energy: -1003.743845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.743845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.343845 (E_RNA) where: Base-Base interactions energy: -601.583 where: short stacking energy: -276.791 Base-Backbone interact. energy: -1.324 local terms energy: -296.437283 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -63.675 flat angles P-C4'-P energy: -47.136 tors. eta vs tors. theta energy: -75.398 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -961.252402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.252402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.852402 (E_RNA) where: Base-Base interactions energy: -574.842 where: short stacking energy: -270.439 Base-Backbone interact. energy: -1.140 local terms energy: -262.870054 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -69.346 Dist. restrs. and SS energy: -122.400 (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: 109 Temperature: 1.100000 Total energy: -956.468150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.468150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.868150 (E_RNA) where: Base-Base interactions energy: -576.626 where: short stacking energy: -255.003 Base-Backbone interact. energy: -2.444 local terms energy: -256.797752 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -784.214098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.214098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.414098 (E_RNA) where: Base-Base interactions energy: -441.036 where: short stacking energy: -211.048 Base-Backbone interact. energy: -0.261 local terms energy: -224.117582 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -752.870243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.870243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.070243 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -175.539 Base-Backbone interact. energy: -1.273 local terms energy: -238.478590 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -63.614 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -788.500483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.500483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.500483 (E_RNA) where: Base-Base interactions energy: -446.519 where: short stacking energy: -208.861 Base-Backbone interact. energy: -0.229 local terms energy: -224.751962 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: -117.000 (S_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: 109 Temperature: 1.300000 Total energy: -732.482843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.482843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.882843 (E_RNA) where: Base-Base interactions energy: -411.772 where: short stacking energy: -182.255 Base-Backbone interact. energy: 0.134 local terms energy: -200.244590 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -698.737883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.737883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.537883 (E_RNA) where: Base-Base interactions energy: -385.261 where: short stacking energy: -178.812 Base-Backbone interact. energy: 7.326 local terms energy: -205.602967 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1090.521051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.521051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.121051 (E_RNA) where: Base-Base interactions energy: -667.743 where: short stacking energy: -295.438 Base-Backbone interact. energy: 0.164 local terms energy: -300.541449 where: bonds (distance) C4'-P energy: -59.124 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -50.148 tors. eta vs tors. theta energy: -79.485 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -997.422970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.422970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.622970 (E_RNA) where: Base-Base interactions energy: -606.486 where: short stacking energy: -252.309 Base-Backbone interact. energy: -2.814 local terms energy: -269.322983 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -63.168 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: -118.800 (S_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: 110 Temperature: 1.000000 Total energy: -996.720199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.720199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.320199 (E_RNA) where: Base-Base interactions energy: -615.765 where: short stacking energy: -271.817 Base-Backbone interact. energy: -2.428 local terms energy: -256.126356 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -72.110 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -972.617635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.617635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.017635 (E_RNA) where: Base-Base interactions energy: -578.271 where: short stacking energy: -270.384 Base-Backbone interact. energy: 0.738 local terms energy: -292.485363 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -63.112 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -82.694 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -989.745966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.745966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.345966 (E_RNA) where: Base-Base interactions energy: -620.241 where: short stacking energy: -260.329 Base-Backbone interact. energy: -3.553 local terms energy: -243.552547 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -69.469 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -764.144700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.144700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.144700 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -202.663 Base-Backbone interact. energy: -1.171 local terms energy: -222.827295 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: -117.000 (S_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: 110 Temperature: 1.200000 Total energy: -770.408280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.408280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.608280 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -197.347 Base-Backbone interact. energy: -1.747 local terms energy: -229.944348 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -743.140886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.140886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.140886 (E_RNA) where: Base-Base interactions energy: -397.513 where: short stacking energy: -171.684 Base-Backbone interact. energy: -1.232 local terms energy: -227.396422 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: -117.000 (S_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: 110 Temperature: 1.300000 Total energy: -726.470035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.470035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.070035 (E_RNA) where: Base-Base interactions energy: -400.369 where: short stacking energy: -180.532 Base-Backbone interact. energy: 2.244 local terms energy: -205.944668 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -689.257436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.257436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.857436 (E_RNA) where: Base-Base interactions energy: -374.296 where: short stacking energy: -160.973 Base-Backbone interact. energy: 0.065 local terms energy: -192.626518 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1109.319587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.319587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.919587 (E_RNA) where: Base-Base interactions energy: -678.373 where: short stacking energy: -304.420 Base-Backbone interact. energy: -1.768 local terms energy: -306.779155 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -66.421 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -85.016 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1014.644103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.644103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.244103 (E_RNA) where: Base-Base interactions energy: -619.484 where: short stacking energy: -269.667 Base-Backbone interact. energy: -0.298 local terms energy: -272.461556 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -65.601 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -65.956 Dist. restrs. and SS energy: -122.400 (S_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: 111 Temperature: 1.000000 Total energy: -987.798975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.798975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.198975 (E_RNA) where: Base-Base interactions energy: -589.607 where: short stacking energy: -259.682 Base-Backbone interact. energy: -1.745 local terms energy: -275.846999 where: bonds (distance) C4'-P energy: -59.851 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -67.666 Dist. restrs. and SS energy: -120.600 (S_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: 111 Temperature: 1.050000 Total energy: -986.638072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.638072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.038072 (E_RNA) where: Base-Base interactions energy: -617.085 where: short stacking energy: -275.022 Base-Backbone interact. energy: -0.467 local terms energy: -266.486270 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -74.032 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -949.966392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.966392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.566392 (E_RNA) where: Base-Base interactions energy: -566.501 where: short stacking energy: -248.476 Base-Backbone interact. energy: 4.160 local terms energy: -265.225322 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -61.353 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -60.195 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -791.923529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.923529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.323529 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -199.332 Base-Backbone interact. energy: -0.889 local terms energy: -234.866016 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -748.247364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.247364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.247364 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -191.750 Base-Backbone interact. energy: -0.449 local terms energy: -223.729420 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -739.837527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.837527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.237527 (E_RNA) where: Base-Base interactions energy: -412.627 where: short stacking energy: -180.411 Base-Backbone interact. energy: -2.981 local terms energy: -203.629529 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -703.770907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.770907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.370907 (E_RNA) where: Base-Base interactions energy: -400.226 where: short stacking energy: -178.401 Base-Backbone interact. energy: -1.365 local terms energy: -179.780654 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -707.678300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.678300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.678300 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -172.664 Base-Backbone interact. energy: 5.664 local terms energy: -199.491612 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1102.287068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.287068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.687068 (E_RNA) where: Base-Base interactions energy: -671.021 where: short stacking energy: -300.881 Base-Backbone interact. energy: -0.957 local terms energy: -309.709111 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -58.047 flat angles C4'-P-C4' energy: -67.457 flat angles P-C4'-P energy: -47.760 tors. eta vs tors. theta energy: -85.143 Dist. restrs. and SS energy: -120.600 (S_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: 112 Temperature: 0.950000 Total energy: -1037.775777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.775777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.775777 (E_RNA) where: Base-Base interactions energy: -633.696 where: short stacking energy: -277.867 Base-Backbone interact. energy: -1.967 local terms energy: -285.112456 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -65.141 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -76.085 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1025.165534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.165534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.765534 (E_RNA) where: Base-Base interactions energy: -637.120 where: short stacking energy: -281.323 Base-Backbone interact. energy: -2.139 local terms energy: -281.507253 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -54.841 flat angles C4'-P-C4' energy: -60.201 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -78.036 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -974.206923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.206923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.806923 (E_RNA) where: Base-Base interactions energy: -582.100 where: short stacking energy: -269.091 Base-Backbone interact. energy: -1.433 local terms energy: -268.273851 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -67.771 Dist. restrs. and SS energy: -122.400 (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: 112 Temperature: 1.100000 Total energy: -958.440504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.440504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.640504 (E_RNA) where: Base-Base interactions energy: -579.444 where: short stacking energy: -247.998 Base-Backbone interact. energy: -2.352 local terms energy: -257.844389 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -61.406 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -789.951941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.951941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.551941 (E_RNA) where: Base-Base interactions energy: -423.936 where: short stacking energy: -206.168 Base-Backbone interact. energy: -0.896 local terms energy: -242.719888 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -58.758 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -776.350469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.350469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.950469 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -197.056 Base-Backbone interact. energy: 1.062 local terms energy: -236.910566 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -734.933979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.933979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.533979 (E_RNA) where: Base-Base interactions energy: -397.340 where: short stacking energy: -178.300 Base-Backbone interact. energy: -1.215 local terms energy: -213.979188 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -728.182999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.182999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.382999 (E_RNA) where: Base-Base interactions energy: -424.441 where: short stacking energy: -195.503 Base-Backbone interact. energy: -2.222 local terms energy: -182.720010 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -696.588725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.588725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.588725 (E_RNA) where: Base-Base interactions energy: -380.762 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.598 local terms energy: -198.229220 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1091.004898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.004898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.604898 (E_RNA) where: Base-Base interactions energy: -667.893 where: short stacking energy: -303.229 Base-Backbone interact. energy: -1.256 local terms energy: -299.456187 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -56.609 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -45.850 tors. eta vs tors. theta energy: -83.451 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1035.563726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.563726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.163726 (E_RNA) where: Base-Base interactions energy: -644.181 where: short stacking energy: -284.160 Base-Backbone interact. energy: -1.276 local terms energy: -285.706651 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -64.236 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -77.369 Dist. restrs. and SS energy: -104.400 (S_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: 113 Temperature: 1.000000 Total energy: -982.732359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.732359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.132359 (E_RNA) where: Base-Base interactions energy: -605.344 where: short stacking energy: -248.568 Base-Backbone interact. energy: -1.193 local terms energy: -255.595103 where: bonds (distance) C4'-P energy: -55.690 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -989.039220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.039220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.239220 (E_RNA) where: Base-Base interactions energy: -584.050 where: short stacking energy: -260.550 Base-Backbone interact. energy: -1.148 local terms energy: -285.040921 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -69.157 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -70.990 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -914.415910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.415910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.615910 (E_RNA) where: Base-Base interactions energy: -541.630 where: short stacking energy: -236.667 Base-Backbone interact. energy: -0.545 local terms energy: -253.440193 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -65.070 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -815.129104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.129104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.529104 (E_RNA) where: Base-Base interactions energy: -445.071 where: short stacking energy: -220.804 Base-Backbone interact. energy: -1.931 local terms energy: -247.527896 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -794.760577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.760577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.160577 (E_RNA) where: Base-Base interactions energy: -447.238 where: short stacking energy: -206.129 Base-Backbone interact. energy: -1.301 local terms energy: -225.621283 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -741.108492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.108492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.708492 (E_RNA) where: Base-Base interactions energy: -402.105 where: short stacking energy: -197.182 Base-Backbone interact. energy: -0.864 local terms energy: -215.739444 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -726.155095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.155095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.155095 (E_RNA) where: Base-Base interactions energy: -404.505 where: short stacking energy: -181.278 Base-Backbone interact. energy: -0.424 local terms energy: -204.226287 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -700.079520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.079520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.279520 (E_RNA) where: Base-Base interactions energy: -386.338 where: short stacking energy: -174.469 Base-Backbone interact. energy: 1.630 local terms energy: -196.571281 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1085.131427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.131427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.731427 (E_RNA) where: Base-Base interactions energy: -663.983 where: short stacking energy: -305.016 Base-Backbone interact. energy: -2.400 local terms energy: -296.347937 where: bonds (distance) C4'-P energy: -55.500 bonds (distance) P-C4' energy: -62.795 flat angles C4'-P-C4' energy: -58.545 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -84.886 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1054.087413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.087413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.687413 (E_RNA) where: Base-Base interactions energy: -659.908 where: short stacking energy: -298.194 Base-Backbone interact. energy: -0.002 local terms energy: -289.776974 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -85.718 Dist. restrs. and SS energy: -104.400 (S_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: 114 Temperature: 1.000000 Total energy: -998.415387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.415387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.015387 (E_RNA) where: Base-Base interactions energy: -618.221 where: short stacking energy: -269.286 Base-Backbone interact. energy: -0.935 local terms energy: -265.858969 where: bonds (distance) C4'-P energy: -59.335 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -61.534 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -985.326993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.326993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.326993 (E_RNA) where: Base-Base interactions energy: -592.042 where: short stacking energy: -268.335 Base-Backbone interact. energy: -0.530 local terms energy: -275.754027 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -71.392 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -927.484518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.484518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.884518 (E_RNA) where: Base-Base interactions energy: -545.693 where: short stacking energy: -237.302 Base-Backbone interact. energy: -0.789 local terms energy: -260.402408 where: bonds (distance) C4'-P energy: -53.856 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -65.030 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -787.004590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.004590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.604590 (E_RNA) where: Base-Base interactions energy: -431.955 where: short stacking energy: -194.818 Base-Backbone interact. energy: -2.759 local terms energy: -229.890707 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -785.867334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.867334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.067334 (E_RNA) where: Base-Base interactions energy: -456.397 where: short stacking energy: -203.694 Base-Backbone interact. energy: -1.324 local terms energy: -209.346204 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -737.673862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.673862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.273862 (E_RNA) where: Base-Base interactions energy: -415.232 where: short stacking energy: -185.752 Base-Backbone interact. energy: 1.952 local terms energy: -201.993584 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -712.199185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.199185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399185 (E_RNA) where: Base-Base interactions energy: -394.697 where: short stacking energy: -179.659 Base-Backbone interact. energy: 0.404 local terms energy: -199.106174 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -692.326599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.326599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.726599 (E_RNA) where: Base-Base interactions energy: -364.411 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.456 local terms energy: -206.860236 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1100.309712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.309712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.909712 (E_RNA) where: Base-Base interactions energy: -677.426 where: short stacking energy: -296.029 Base-Backbone interact. energy: -1.076 local terms energy: -299.408457 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -63.482 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -81.999 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1050.570737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.570737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.170737 (E_RNA) where: Base-Base interactions energy: -659.196 where: short stacking energy: -303.080 Base-Backbone interact. energy: -0.414 local terms energy: -286.561332 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -62.424 flat angles P-C4'-P energy: -43.515 tors. eta vs tors. theta energy: -86.378 Dist. restrs. and SS energy: -104.400 (S_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: 115 Temperature: 1.000000 Total energy: -994.511475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.511475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.111475 (E_RNA) where: Base-Base interactions energy: -605.306 where: short stacking energy: -250.291 Base-Backbone interact. energy: 1.946 local terms energy: -268.751759 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -982.837763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.837763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.237763 (E_RNA) where: Base-Base interactions energy: -587.237 where: short stacking energy: -257.185 Base-Backbone interact. energy: -1.844 local terms energy: -273.156261 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -68.387 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -954.586525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.586525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.986525 (E_RNA) where: Base-Base interactions energy: -561.689 where: short stacking energy: -259.043 Base-Backbone interact. energy: -1.231 local terms energy: -271.066802 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -75.855 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -787.965681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.965681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.365681 (E_RNA) where: Base-Base interactions energy: -446.801 where: short stacking energy: -212.285 Base-Backbone interact. energy: -0.570 local terms energy: -219.995446 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -793.677487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.677487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.277487 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -198.467 Base-Backbone interact. energy: -0.755 local terms energy: -234.160157 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -767.024178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.024178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.024178 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -205.898 Base-Backbone interact. energy: 2.398 local terms energy: -218.573537 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: -117.000 (S_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: 115 Temperature: 1.300000 Total energy: -710.449183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.449183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.449183 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -178.027 Base-Backbone interact. energy: 1.424 local terms energy: -196.786696 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -695.426677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.426677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.826677 (E_RNA) where: Base-Base interactions energy: -371.338 where: short stacking energy: -166.440 Base-Backbone interact. energy: 0.230 local terms energy: -203.718032 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1096.712879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.712879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.312879 (E_RNA) where: Base-Base interactions energy: -667.368 where: short stacking energy: -307.788 Base-Backbone interact. energy: -3.014 local terms energy: -303.931522 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -64.922 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -90.234 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1064.395264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.395264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.795264 (E_RNA) where: Base-Base interactions energy: -671.201 where: short stacking energy: -301.122 Base-Backbone interact. energy: -0.190 local terms energy: -290.403817 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -65.679 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -85.250 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -996.063218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.063218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.463218 (E_RNA) where: Base-Base interactions energy: -608.470 where: short stacking energy: -264.199 Base-Backbone interact. energy: -1.812 local terms energy: -265.181138 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -60.812 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -69.239 Dist. restrs. and SS energy: -120.600 (S_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: 116 Temperature: 1.050000 Total energy: -978.067720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.067720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.667720 (E_RNA) where: Base-Base interactions energy: -588.923 where: short stacking energy: -257.230 Base-Backbone interact. energy: -0.686 local terms energy: -266.058752 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -70.462 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -943.011705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.011705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.411705 (E_RNA) where: Base-Base interactions energy: -554.271 where: short stacking energy: -260.126 Base-Backbone interact. energy: -0.944 local terms energy: -267.196750 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -45.878 tors. eta vs tors. theta energy: -68.437 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -789.958044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.958044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.558044 (E_RNA) where: Base-Base interactions energy: -421.295 where: short stacking energy: -207.676 Base-Backbone interact. energy: -1.562 local terms energy: -244.700650 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -782.191629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.191629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.591629 (E_RNA) where: Base-Base interactions energy: -437.349 where: short stacking energy: -181.008 Base-Backbone interact. energy: -1.514 local terms energy: -222.728805 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -747.221023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.221023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.621023 (E_RNA) where: Base-Base interactions energy: -412.153 where: short stacking energy: -189.458 Base-Backbone interact. energy: 1.140 local terms energy: -215.607895 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -712.201841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.201841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.001841 (E_RNA) where: Base-Base interactions energy: -396.820 where: short stacking energy: -172.689 Base-Backbone interact. energy: 0.679 local terms energy: -200.860957 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: -115.200 (S_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: 116 Temperature: 1.350000 Total energy: -694.907013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.907013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.307013 (E_RNA) where: Base-Base interactions energy: -389.325 where: short stacking energy: -173.590 Base-Backbone interact. energy: -1.068 local terms energy: -183.914158 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1094.776986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.776986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.376986 (E_RNA) where: Base-Base interactions energy: -665.407 where: short stacking energy: -305.163 Base-Backbone interact. energy: -2.209 local terms energy: -304.760718 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -45.612 tors. eta vs tors. theta energy: -87.278 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1065.687877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.687877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.087877 (E_RNA) where: Base-Base interactions energy: -670.205 where: short stacking energy: -300.560 Base-Backbone interact. energy: 1.038 local terms energy: -293.920768 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -60.109 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -84.867 Dist. restrs. and SS energy: -102.600 (S_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: 117 Temperature: 1.000000 Total energy: -987.278314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.278314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.278314 (E_RNA) where: Base-Base interactions energy: -612.702 where: short stacking energy: -263.504 Base-Backbone interact. energy: -1.003 local terms energy: -256.572621 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -77.150 Dist. restrs. and SS energy: -117.000 (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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -984.626700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.626700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.026700 (E_RNA) where: Base-Base interactions energy: -598.210 where: short stacking energy: -261.328 Base-Backbone interact. energy: -1.276 local terms energy: -264.540438 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -57.515 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -73.887 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -940.789645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.789645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.389645 (E_RNA) where: Base-Base interactions energy: -560.441 where: short stacking energy: -257.715 Base-Backbone interact. energy: 0.835 local terms energy: -258.783624 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -790.469175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.469175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.069175 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -213.256 Base-Backbone interact. energy: -0.779 local terms energy: -226.412861 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -765.334905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.334905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.534905 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -189.547 Base-Backbone interact. energy: -0.936 local terms energy: -222.302428 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -743.134088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.134088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.734088 (E_RNA) where: Base-Base interactions energy: -420.181 where: short stacking energy: -178.504 Base-Backbone interact. energy: 0.601 local terms energy: -201.153592 where: bonds (distance) C4'-P energy: -54.378 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -738.324987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.324987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.724987 (E_RNA) where: Base-Base interactions energy: -416.407 where: short stacking energy: -199.248 Base-Backbone interact. energy: 0.535 local terms energy: -201.853214 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -687.356645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.356645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.956645 (E_RNA) where: Base-Base interactions energy: -366.797 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.735 local terms energy: -206.425165 where: bonds (distance) C4'-P energy: -52.887 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1113.266195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.266195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.866195 (E_RNA) where: Base-Base interactions energy: -685.240 where: short stacking energy: -303.731 Base-Backbone interact. energy: -1.280 local terms energy: -304.346129 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -63.494 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -88.926 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1069.658599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.658599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.058599 (E_RNA) where: Base-Base interactions energy: -659.616 where: short stacking energy: -301.751 Base-Backbone interact. energy: -1.310 local terms energy: -306.132960 where: bonds (distance) C4'-P energy: -54.734 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -66.610 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -88.037 Dist. restrs. and SS energy: -102.600 (S_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: 118 Temperature: 1.000000 Total energy: -1003.455255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.455255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.855255 (E_RNA) where: Base-Base interactions energy: -613.744 where: short stacking energy: -260.799 Base-Backbone interact. energy: -1.964 local terms energy: -267.147577 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: -120.600 (S_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: 118 Temperature: 1.050000 Total energy: -987.183772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.183772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.583772 (E_RNA) where: Base-Base interactions energy: -597.320 where: short stacking energy: -252.193 Base-Backbone interact. energy: -0.485 local terms energy: -268.779222 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -62.133 flat angles P-C4'-P energy: -44.720 tors. eta vs tors. theta energy: -63.737 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -928.786477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.786477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.186477 (E_RNA) where: Base-Base interactions energy: -554.386 where: short stacking energy: -252.962 Base-Backbone interact. energy: -1.543 local terms energy: -252.258251 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -70.385 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -782.948051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.948051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.948051 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -207.126 Base-Backbone interact. energy: -0.946 local terms energy: -232.783772 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: -117.000 (S_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: 118 Temperature: 1.200000 Total energy: -770.125820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.125820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.725820 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -195.619 Base-Backbone interact. energy: -1.278 local terms energy: -232.121060 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -758.514588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.514588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.714588 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -183.129 Base-Backbone interact. energy: -1.705 local terms energy: -214.634001 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -46.454 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: -118.800 (S_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: 118 Temperature: 1.300000 Total energy: -733.831027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.831027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.231027 (E_RNA) where: Base-Base interactions energy: -420.930 where: short stacking energy: -194.204 Base-Backbone interact. energy: -0.126 local terms energy: -192.174869 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -718.958880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.958880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.558880 (E_RNA) where: Base-Base interactions energy: -390.758 where: short stacking energy: -182.265 Base-Backbone interact. energy: 0.552 local terms energy: -206.352886 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1107.767106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.767106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.367106 (E_RNA) where: Base-Base interactions energy: -684.533 where: short stacking energy: -313.457 Base-Backbone interact. energy: -2.322 local terms energy: -298.512332 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -60.433 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -86.556 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1045.707380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.707380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.907380 (E_RNA) where: Base-Base interactions energy: -650.385 where: short stacking energy: -287.719 Base-Backbone interact. energy: -1.474 local terms energy: -293.048657 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -58.901 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -86.791 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -990.286389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.286389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.686389 (E_RNA) where: Base-Base interactions energy: -591.077 where: short stacking energy: -259.124 Base-Backbone interact. energy: -2.042 local terms energy: -276.567176 where: bonds (distance) C4'-P energy: -58.645 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -66.503 Dist. restrs. and SS energy: -120.600 (S_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: 119 Temperature: 1.050000 Total energy: -969.540492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.540492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.140492 (E_RNA) where: Base-Base interactions energy: -581.085 where: short stacking energy: -248.443 Base-Backbone interact. energy: -2.224 local terms energy: -263.831128 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -938.310989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.310989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.910989 (E_RNA) where: Base-Base interactions energy: -554.475 where: short stacking energy: -253.072 Base-Backbone interact. energy: 1.029 local terms energy: -262.464767 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -70.498 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -788.279992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.279992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.679992 (E_RNA) where: Base-Base interactions energy: -439.586 where: short stacking energy: -202.942 Base-Backbone interact. energy: -0.678 local terms energy: -227.415306 where: bonds (distance) C4'-P energy: -57.394 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -738.077676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.077676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.077676 (E_RNA) where: Base-Base interactions energy: -424.510 where: short stacking energy: -185.251 Base-Backbone interact. energy: -2.441 local terms energy: -194.126697 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: -117.000 (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: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -755.449266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.449266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.649266 (E_RNA) where: Base-Base interactions energy: -420.288 where: short stacking energy: -192.527 Base-Backbone interact. energy: -2.323 local terms energy: -214.039038 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: -118.800 (S_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: 119 Temperature: 1.300000 Total energy: -716.356922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.356922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.756922 (E_RNA) where: Base-Base interactions energy: -372.773 where: short stacking energy: -167.676 Base-Backbone interact. energy: 0.699 local terms energy: -223.683117 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -696.450730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.450730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.650730 (E_RNA) where: Base-Base interactions energy: -392.410 where: short stacking energy: -160.585 Base-Backbone interact. energy: -1.715 local terms energy: -183.525685 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1090.920407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.920407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.520407 (E_RNA) where: Base-Base interactions energy: -654.169 where: short stacking energy: -301.418 Base-Backbone interact. energy: -3.048 local terms energy: -311.302540 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -57.742 flat angles C4'-P-C4' energy: -65.386 flat angles P-C4'-P energy: -47.895 tors. eta vs tors. theta energy: -86.185 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1036.015264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.015264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.615264 (E_RNA) where: Base-Base interactions energy: -635.029 where: short stacking energy: -290.895 Base-Backbone interact. energy: -0.391 local terms energy: -296.195119 where: bonds (distance) C4'-P energy: -54.647 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -86.430 Dist. restrs. and SS energy: -104.400 (S_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: 120 Temperature: 1.000000 Total energy: -1013.552094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.552094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.952094 (E_RNA) where: Base-Base interactions energy: -605.159 where: short stacking energy: -256.690 Base-Backbone interact. energy: -2.960 local terms energy: -284.832684 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -62.240 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -68.392 Dist. restrs. and SS energy: -120.600 (S_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: 120 Temperature: 1.050000 Total energy: -985.814189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.814189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.214189 (E_RNA) where: Base-Base interactions energy: -592.435 where: short stacking energy: -246.798 Base-Backbone interact. energy: -1.856 local terms energy: -270.923013 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -60.156 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -67.203 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -937.117979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.117979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.717979 (E_RNA) where: Base-Base interactions energy: -559.556 where: short stacking energy: -246.981 Base-Backbone interact. energy: 1.551 local terms energy: -256.712568 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -67.506 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -70.903 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -776.399420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.399420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.599420 (E_RNA) where: Base-Base interactions energy: -426.524 where: short stacking energy: -199.344 Base-Backbone interact. energy: -0.571 local terms energy: -230.504839 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -58.449 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: -118.800 (S_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: 120 Temperature: 1.200000 Total energy: -757.502591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.502591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.502591 (E_RNA) where: Base-Base interactions energy: -419.505 where: short stacking energy: -193.983 Base-Backbone interact. energy: -2.058 local terms energy: -218.938949 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -60.248 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: -117.000 (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: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -750.455942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.455942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.655942 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -183.176 Base-Backbone interact. energy: -2.103 local terms energy: -218.303516 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -57.327 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: -118.800 (S_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: 120 Temperature: 1.300000 Total energy: -691.013011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.013011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.613011 (E_RNA) where: Base-Base interactions energy: -371.611 where: short stacking energy: -163.407 Base-Backbone interact. energy: 1.823 local terms energy: -198.824091 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -729.813772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.813772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.413772 (E_RNA) where: Base-Base interactions energy: -392.230 where: short stacking energy: -190.782 Base-Backbone interact. energy: 0.942 local terms energy: -216.125590 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1095.997130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.997130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.597130 (E_RNA) where: Base-Base interactions energy: -674.697 where: short stacking energy: -302.915 Base-Backbone interact. energy: -2.367 local terms energy: -296.533029 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -62.408 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -81.834 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1033.070007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.070007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.670007 (E_RNA) where: Base-Base interactions energy: -610.308 where: short stacking energy: -261.735 Base-Backbone interact. energy: -4.091 local terms energy: -296.271127 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -60.270 flat angles C4'-P-C4' energy: -64.144 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -73.702 Dist. restrs. and SS energy: -122.400 (S_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: 121 Temperature: 1.000000 Total energy: -1026.340246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.340246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.740246 (E_RNA) where: Base-Base interactions energy: -642.908 where: short stacking energy: -295.233 Base-Backbone interact. energy: -0.128 local terms energy: -280.704699 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -61.545 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -82.499 Dist. restrs. and SS energy: -102.600 (S_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: 121 Temperature: 1.050000 Total energy: -970.550326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.550326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.150326 (E_RNA) where: Base-Base interactions energy: -595.830 where: short stacking energy: -257.520 Base-Backbone interact. energy: 1.614 local terms energy: -253.933789 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -63.877 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -947.108463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.108463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.708463 (E_RNA) where: Base-Base interactions energy: -566.488 where: short stacking energy: -261.141 Base-Backbone interact. energy: -0.827 local terms energy: -257.393591 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -69.800 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -788.806792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.806792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.406792 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -200.414 Base-Backbone interact. energy: -0.834 local terms energy: -229.508118 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -732.424526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.424526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.024526 (E_RNA) where: Base-Base interactions energy: -410.491 where: short stacking energy: -194.910 Base-Backbone interact. energy: 3.834 local terms energy: -212.367829 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -730.109580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.109580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.909580 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -182.976 Base-Backbone interact. energy: 0.631 local terms energy: -211.963341 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -719.742941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.742941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.342941 (E_RNA) where: Base-Base interactions energy: -403.295 where: short stacking energy: -166.285 Base-Backbone interact. energy: 2.187 local terms energy: -196.235130 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -697.258828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.258828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.658828 (E_RNA) where: Base-Base interactions energy: -369.054 where: short stacking energy: -163.136 Base-Backbone interact. energy: -1.626 local terms energy: -205.978636 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1091.173303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.173303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.773303 (E_RNA) where: Base-Base interactions energy: -670.887 where: short stacking energy: -303.865 Base-Backbone interact. energy: -2.572 local terms energy: -295.313588 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -65.743 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -80.806 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1029.159076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.159076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.759076 (E_RNA) where: Base-Base interactions energy: -620.834 where: short stacking energy: -263.993 Base-Backbone interact. energy: -4.805 local terms energy: -281.120167 where: bonds (distance) C4'-P energy: -55.191 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -62.814 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -70.804 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1003.489259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.489259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.489259 (E_RNA) where: Base-Base interactions energy: -610.946 where: short stacking energy: -281.936 Base-Backbone interact. energy: -0.677 local terms energy: -292.866135 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -84.482 Dist. restrs. and SS energy: -99.000 (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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -978.309036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.309036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.709036 (E_RNA) where: Base-Base interactions energy: -589.194 where: short stacking energy: -255.965 Base-Backbone interact. energy: -1.411 local terms energy: -267.104420 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -57.171 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -66.854 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -938.408956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.408956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.008956 (E_RNA) where: Base-Base interactions energy: -561.093 where: short stacking energy: -261.695 Base-Backbone interact. energy: 1.686 local terms energy: -256.602410 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -40.975 tors. eta vs tors. theta energy: -68.306 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -787.949445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.949445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.149445 (E_RNA) where: Base-Base interactions energy: -422.157 where: short stacking energy: -200.307 Base-Backbone interact. energy: 0.371 local terms energy: -247.363344 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -54.331 Dist. restrs. and SS energy: -118.800 (S_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: 122 Temperature: 1.200000 Total energy: -752.841867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.841867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.441867 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -189.292 Base-Backbone interact. energy: -0.391 local terms energy: -229.434661 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -745.731189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.731189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.131189 (E_RNA) where: Base-Base interactions energy: -410.553 where: short stacking energy: -185.370 Base-Backbone interact. energy: 0.470 local terms energy: -215.048739 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -716.711363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.711363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.511363 (E_RNA) where: Base-Base interactions energy: -392.470 where: short stacking energy: -172.888 Base-Backbone interact. energy: 0.209 local terms energy: -209.250316 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: -115.200 (S_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: 122 Temperature: 1.350000 Total energy: -696.435999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.435999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.835999 (E_RNA) where: Base-Base interactions energy: -391.929 where: short stacking energy: -172.286 Base-Backbone interact. energy: 2.264 local terms energy: -186.171329 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1101.644347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.644347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.244347 (E_RNA) where: Base-Base interactions energy: -667.665 where: short stacking energy: -293.272 Base-Backbone interact. energy: -1.763 local terms energy: -309.816268 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -66.752 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -82.969 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1026.789067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.789067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.389067 (E_RNA) where: Base-Base interactions energy: -624.238 where: short stacking energy: -274.717 Base-Backbone interact. energy: -2.892 local terms energy: -277.259381 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -63.089 flat angles C4'-P-C4' energy: -62.751 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -66.395 Dist. restrs. and SS energy: -122.400 (S_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: 123 Temperature: 1.000000 Total energy: -1041.194833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.194833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.794833 (E_RNA) where: Base-Base interactions energy: -639.331 where: short stacking energy: -291.391 Base-Backbone interact. energy: -1.161 local terms energy: -296.302033 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -60.292 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -93.139 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -977.354042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.354042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.554042 (E_RNA) where: Base-Base interactions energy: -593.382 where: short stacking energy: -265.596 Base-Backbone interact. energy: -1.261 local terms energy: -263.911288 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -58.209 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -68.174 Dist. restrs. and SS energy: -118.800 (S_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: 123 Temperature: 1.100000 Total energy: -934.210279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.210279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.610279 (E_RNA) where: Base-Base interactions energy: -549.007 where: short stacking energy: -242.631 Base-Backbone interact. energy: -4.386 local terms energy: -260.217019 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -56.160 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -786.309648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.309648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.709648 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -219.232 Base-Backbone interact. energy: -0.037 local terms energy: -230.865554 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -764.611938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.611938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.211938 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -207.561 Base-Backbone interact. energy: -0.739 local terms energy: -216.415384 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -753.813652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.813652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.213652 (E_RNA) where: Base-Base interactions energy: -412.773 where: short stacking energy: -188.955 Base-Backbone interact. energy: -2.914 local terms energy: -217.526649 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -723.880657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.880657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.880657 (E_RNA) where: Base-Base interactions energy: -399.320 where: short stacking energy: -192.061 Base-Backbone interact. energy: -1.438 local terms energy: -206.122166 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -691.012391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.012391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.212391 (E_RNA) where: Base-Base interactions energy: -392.814 where: short stacking energy: -162.319 Base-Backbone interact. energy: -1.396 local terms energy: -178.001928 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1106.519105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.519105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.119105 (E_RNA) where: Base-Base interactions energy: -678.422 where: short stacking energy: -286.788 Base-Backbone interact. energy: -3.056 local terms energy: -302.641206 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -65.071 flat angles P-C4'-P energy: -47.981 tors. eta vs tors. theta energy: -83.422 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1018.888330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.888330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.288330 (E_RNA) where: Base-Base interactions energy: -615.669 where: short stacking energy: -263.747 Base-Backbone interact. energy: -3.092 local terms energy: -279.527094 where: bonds (distance) C4'-P energy: -55.734 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -67.446 Dist. restrs. and SS energy: -120.600 (S_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: 124 Temperature: 1.000000 Total energy: -1038.217710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.217710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.617710 (E_RNA) where: Base-Base interactions energy: -627.940 where: short stacking energy: -289.937 Base-Backbone interact. energy: -1.855 local terms energy: -305.822362 where: bonds (distance) C4'-P energy: -58.283 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -86.350 Dist. restrs. and SS energy: -102.600 (S_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: 124 Temperature: 1.050000 Total energy: -982.552655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.552655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.552655 (E_RNA) where: Base-Base interactions energy: -593.926 where: short stacking energy: -272.802 Base-Backbone interact. energy: -2.004 local terms energy: -269.621828 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -62.191 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -65.518 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -935.262804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.262804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.662804 (E_RNA) where: Base-Base interactions energy: -546.570 where: short stacking energy: -248.056 Base-Backbone interact. energy: -0.830 local terms energy: -267.263045 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -48.672 tors. eta vs tors. theta energy: -69.381 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -785.781752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.781752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.781752 (E_RNA) where: Base-Base interactions energy: -443.958 where: short stacking energy: -195.560 Base-Backbone interact. energy: -0.268 local terms energy: -224.555894 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: -117.000 (S_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: 124 Temperature: 1.200000 Total energy: -766.648635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.648635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.248635 (E_RNA) where: Base-Base interactions energy: -433.068 where: short stacking energy: -203.772 Base-Backbone interact. energy: -1.945 local terms energy: -209.235827 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -739.438515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.438515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.838515 (E_RNA) where: Base-Base interactions energy: -422.346 where: short stacking energy: -213.164 Base-Backbone interact. energy: -1.083 local terms energy: -195.409010 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -728.509482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.509482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.909482 (E_RNA) where: Base-Base interactions energy: -390.861 where: short stacking energy: -174.452 Base-Backbone interact. energy: -1.365 local terms energy: -215.682990 where: bonds (distance) C4'-P energy: -52.523 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -679.251363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.251363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.651363 (E_RNA) where: Base-Base interactions energy: -370.395 where: short stacking energy: -154.132 Base-Backbone interact. energy: -0.932 local terms energy: -196.324670 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1093.842057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.842057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.442057 (E_RNA) where: Base-Base interactions energy: -679.697 where: short stacking energy: -298.279 Base-Backbone interact. energy: -3.734 local terms energy: -288.010914 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -65.848 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -81.800 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1044.611015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.611015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.011015 (E_RNA) where: Base-Base interactions energy: -657.315 where: short stacking energy: -300.345 Base-Backbone interact. energy: -1.490 local terms energy: -283.205731 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -57.312 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -88.511 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1020.940513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.940513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.340513 (E_RNA) where: Base-Base interactions energy: -631.600 where: short stacking energy: -268.156 Base-Backbone interact. energy: -0.639 local terms energy: -268.101841 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -64.955 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -66.777 Dist. restrs. and SS energy: -120.600 (S_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: 125 Temperature: 1.050000 Total energy: -986.579175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.579175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.179175 (E_RNA) where: Base-Base interactions energy: -616.542 where: short stacking energy: -273.594 Base-Backbone interact. energy: -1.382 local terms energy: -246.254778 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -66.039 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -955.234340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.234340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.634340 (E_RNA) where: Base-Base interactions energy: -576.543 where: short stacking energy: -250.454 Base-Backbone interact. energy: -0.725 local terms energy: -257.365849 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -44.111 tors. eta vs tors. theta energy: -58.894 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -818.945219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.945219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.545219 (E_RNA) where: Base-Base interactions energy: -467.556 where: short stacking energy: -200.709 Base-Backbone interact. energy: -2.271 local terms energy: -226.717870 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -781.014676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.014676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.414676 (E_RNA) where: Base-Base interactions energy: -416.381 where: short stacking energy: -196.020 Base-Backbone interact. energy: -0.243 local terms energy: -243.790967 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -728.576293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.576293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.576293 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -184.527 Base-Backbone interact. energy: -0.313 local terms energy: -200.079196 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -713.659171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.659171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.659171 (E_RNA) where: Base-Base interactions energy: -385.882 where: short stacking energy: -179.068 Base-Backbone interact. energy: 1.548 local terms energy: -212.325628 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -692.096752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.096752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.096752 (E_RNA) where: Base-Base interactions energy: -393.601 where: short stacking energy: -183.700 Base-Backbone interact. energy: -1.434 local terms energy: -180.062194 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1107.543404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.543404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.943404 (E_RNA) where: Base-Base interactions energy: -676.916 where: short stacking energy: -308.976 Base-Backbone interact. energy: -0.900 local terms energy: -309.127450 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -68.923 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -88.684 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1051.624307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.624307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.424307 (E_RNA) where: Base-Base interactions energy: -648.454 where: short stacking energy: -291.786 Base-Backbone interact. energy: -0.859 local terms energy: -296.111638 where: bonds (distance) C4'-P energy: -57.196 bonds (distance) P-C4' energy: -54.767 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -86.289 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1022.677245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.677245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.277245 (E_RNA) where: Base-Base interactions energy: -643.884 where: short stacking energy: -276.905 Base-Backbone interact. energy: -0.970 local terms energy: -255.423421 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -74.050 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -972.511195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.511195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.111195 (E_RNA) where: Base-Base interactions energy: -577.725 where: short stacking energy: -250.145 Base-Backbone interact. energy: 0.133 local terms energy: -272.518661 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -60.049 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -947.630459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.630459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.030459 (E_RNA) where: Base-Base interactions energy: -569.803 where: short stacking energy: -263.003 Base-Backbone interact. energy: -1.338 local terms energy: -255.889722 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -64.613 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -841.696817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.696817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.896817 (E_RNA) where: Base-Base interactions energy: -479.313 where: short stacking energy: -229.324 Base-Backbone interact. energy: 0.291 local terms energy: -243.874970 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: -118.800 (S_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: 126 Temperature: 1.200000 Total energy: -758.796370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.796370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.796370 (E_RNA) where: Base-Base interactions energy: -430.725 where: short stacking energy: -195.224 Base-Backbone interact. energy: -0.168 local terms energy: -210.903367 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -737.442328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.442328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.642328 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -181.599 Base-Backbone interact. energy: -1.607 local terms energy: -211.753902 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -723.501297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.501297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.701297 (E_RNA) where: Base-Base interactions energy: -388.562 where: short stacking energy: -177.324 Base-Backbone interact. energy: -2.201 local terms energy: -213.938973 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -673.816763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.816763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.016763 (E_RNA) where: Base-Base interactions energy: -372.167 where: short stacking energy: -145.738 Base-Backbone interact. energy: 1.654 local terms energy: -184.502949 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1092.707299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.707299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.107299 (E_RNA) where: Base-Base interactions energy: -682.882 where: short stacking energy: -291.650 Base-Backbone interact. energy: -4.453 local terms energy: -284.772877 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -84.194 Dist. restrs. and SS energy: -120.600 (S_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: 127 Temperature: 0.950000 Total energy: -1058.631768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.631768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.631768 (E_RNA) where: Base-Base interactions energy: -667.106 where: short stacking energy: -283.165 Base-Backbone interact. energy: -2.218 local terms energy: -290.306937 where: bonds (distance) C4'-P energy: -60.809 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -80.232 Dist. restrs. and SS energy: -99.000 (S_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: 127 Temperature: 1.000000 Total energy: -997.157004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.157004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.157004 (E_RNA) where: Base-Base interactions energy: -607.303 where: short stacking energy: -256.450 Base-Backbone interact. energy: -1.831 local terms energy: -271.022443 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -68.824 Dist. restrs. and SS energy: -117.000 (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: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -957.619894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.619894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.219894 (E_RNA) where: Base-Base interactions energy: -567.711 where: short stacking energy: -260.281 Base-Backbone interact. energy: -0.305 local terms energy: -267.203872 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -61.193 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -68.326 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -948.382202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.382202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.982202 (E_RNA) where: Base-Base interactions energy: -572.979 where: short stacking energy: -245.193 Base-Backbone interact. energy: 2.434 local terms energy: -255.437323 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -70.344 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -770.051855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.051855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.451855 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -186.232 Base-Backbone interact. energy: -1.274 local terms energy: -233.470950 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -57.440 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -751.442359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.442359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.442359 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -191.898 Base-Backbone interact. energy: -0.575 local terms energy: -215.729627 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -731.080449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.080449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.480449 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -193.055 Base-Backbone interact. energy: -0.449 local terms energy: -211.750780 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -720.897112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.897112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.897112 (E_RNA) where: Base-Base interactions energy: -401.839 where: short stacking energy: -186.840 Base-Backbone interact. energy: -0.749 local terms energy: -201.309684 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -671.750788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.750788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.150788 (E_RNA) where: Base-Base interactions energy: -385.719 where: short stacking energy: -178.884 Base-Backbone interact. energy: -0.316 local terms energy: -174.115536 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: -111.600 (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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1059.316476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.316476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.916476 (E_RNA) where: Base-Base interactions energy: -673.689 where: short stacking energy: -305.090 Base-Backbone interact. energy: -1.256 local terms energy: -279.971686 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -44.694 tors. eta vs tors. theta energy: -80.327 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1060.663213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.663213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.263213 (E_RNA) where: Base-Base interactions energy: -662.129 where: short stacking energy: -285.196 Base-Backbone interact. energy: 1.107 local terms energy: -277.241810 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -77.832 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1024.629709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.629709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.029709 (E_RNA) where: Base-Base interactions energy: -630.001 where: short stacking energy: -278.473 Base-Backbone interact. energy: -2.011 local terms energy: -272.017578 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -70.444 Dist. restrs. and SS energy: -120.600 (S_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: 128 Temperature: 1.050000 Total energy: -944.884727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.884727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.084727 (E_RNA) where: Base-Base interactions energy: -563.820 where: short stacking energy: -238.014 Base-Backbone interact. energy: -1.088 local terms energy: -261.176531 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -62.553 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -972.543329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.543329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.143329 (E_RNA) where: Base-Base interactions energy: -594.202 where: short stacking energy: -256.664 Base-Backbone interact. energy: -4.278 local terms energy: -251.662628 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -68.329 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -780.158352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.158352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.558352 (E_RNA) where: Base-Base interactions energy: -423.498 where: short stacking energy: -205.611 Base-Backbone interact. energy: -1.893 local terms energy: -234.167070 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -60.782 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -755.937557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.937557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.537557 (E_RNA) where: Base-Base interactions energy: -405.125 where: short stacking energy: -181.476 Base-Backbone interact. energy: -0.575 local terms energy: -227.837737 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -732.989611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.989611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.389611 (E_RNA) where: Base-Base interactions energy: -406.523 where: short stacking energy: -194.543 Base-Backbone interact. energy: -0.828 local terms energy: -214.038246 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -703.018696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.018696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.818696 (E_RNA) where: Base-Base interactions energy: -382.246 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.746 local terms energy: -204.826718 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: -115.200 (S_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: 128 Temperature: 1.350000 Total energy: -675.039345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.039345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839345 (E_RNA) where: Base-Base interactions energy: -377.715 where: short stacking energy: -164.002 Base-Backbone interact. energy: -1.736 local terms energy: -180.388872 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1061.182410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.182410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.782410 (E_RNA) where: Base-Base interactions energy: -645.376 where: short stacking energy: -289.088 Base-Backbone interact. energy: -1.855 local terms energy: -309.550635 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -56.164 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -90.119 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1081.796145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.796145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.396145 (E_RNA) where: Base-Base interactions energy: -664.622 where: short stacking energy: -299.941 Base-Backbone interact. energy: -1.139 local terms energy: -293.635464 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -82.436 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1007.762420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.762420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.362420 (E_RNA) where: Base-Base interactions energy: -612.033 where: short stacking energy: -266.259 Base-Backbone interact. energy: -1.185 local terms energy: -272.144558 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -67.520 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -990.632737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.632737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.832737 (E_RNA) where: Base-Base interactions energy: -602.150 where: short stacking energy: -268.004 Base-Backbone interact. energy: -1.569 local terms energy: -268.113128 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -68.818 Dist. restrs. and SS energy: -118.800 (S_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: 129 Temperature: 1.100000 Total energy: -939.152473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.152473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.552473 (E_RNA) where: Base-Base interactions energy: -567.468 where: short stacking energy: -245.306 Base-Backbone interact. energy: -0.184 local terms energy: -250.899853 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -66.475 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -784.055148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.055148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.655148 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -203.428 Base-Backbone interact. energy: -1.811 local terms energy: -234.973639 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -756.471712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.471712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.871712 (E_RNA) where: Base-Base interactions energy: -412.666 where: short stacking energy: -185.537 Base-Backbone interact. energy: -0.740 local terms energy: -222.465012 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -741.757760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.757760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.957760 (E_RNA) where: Base-Base interactions energy: -427.592 where: short stacking energy: -189.858 Base-Backbone interact. energy: -1.433 local terms energy: -193.932304 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: -118.800 (S_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: 129 Temperature: 1.300000 Total energy: -686.924313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.924313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.524313 (E_RNA) where: Base-Base interactions energy: -361.520 where: short stacking energy: -173.057 Base-Backbone interact. energy: 4.200 local terms energy: -216.204816 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -684.152813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.152813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.552813 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.630 local terms energy: -169.427328 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1088.458685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.458685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.858685 (E_RNA) where: Base-Base interactions energy: -680.199 where: short stacking energy: -303.684 Base-Backbone interact. energy: -3.758 local terms energy: -283.901196 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -49.128 tors. eta vs tors. theta energy: -83.091 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1050.395320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.395320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.795320 (E_RNA) where: Base-Base interactions energy: -638.549 where: short stacking energy: -275.807 Base-Backbone interact. energy: -1.031 local terms energy: -308.215587 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -62.401 flat angles C4'-P-C4' energy: -67.128 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -83.633 Dist. restrs. and SS energy: -102.600 (S_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: 130 Temperature: 1.000000 Total energy: -1008.389230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.389230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.789230 (E_RNA) where: Base-Base interactions energy: -606.498 where: short stacking energy: -269.746 Base-Backbone interact. energy: -2.486 local terms energy: -278.805404 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -70.284 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -957.695708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.695708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.295708 (E_RNA) where: Base-Base interactions energy: -591.600 where: short stacking energy: -255.820 Base-Backbone interact. energy: -0.632 local terms energy: -243.063786 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -929.767702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.767702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.367702 (E_RNA) where: Base-Base interactions energy: -554.416 where: short stacking energy: -240.855 Base-Backbone interact. energy: -0.872 local terms energy: -252.079583 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -64.467 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -779.564728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.564728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.964728 (E_RNA) where: Base-Base interactions energy: -435.147 where: short stacking energy: -204.765 Base-Backbone interact. energy: -0.028 local terms energy: -223.789467 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -776.830577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.830577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.030577 (E_RNA) where: Base-Base interactions energy: -444.012 where: short stacking energy: -202.467 Base-Backbone interact. energy: -0.326 local terms energy: -213.692650 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -734.875140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.875140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.075140 (E_RNA) where: Base-Base interactions energy: -406.297 where: short stacking energy: -182.545 Base-Backbone interact. energy: -2.241 local terms energy: -207.537266 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: -118.800 (S_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: 130 Temperature: 1.300000 Total energy: -717.799112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.799112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.199112 (E_RNA) where: Base-Base interactions energy: -417.781 where: short stacking energy: -196.412 Base-Backbone interact. energy: -0.615 local terms energy: -178.802539 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -670.055793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.055793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.255793 (E_RNA) where: Base-Base interactions energy: -359.807 where: short stacking energy: -159.240 Base-Backbone interact. energy: -1.615 local terms energy: -189.834403 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1095.269969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.269969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.869969 (E_RNA) where: Base-Base interactions energy: -670.001 where: short stacking energy: -310.428 Base-Backbone interact. energy: -1.056 local terms energy: -301.812676 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -62.969 flat angles C4'-P-C4' energy: -67.744 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -88.927 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1030.638136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.638136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.238136 (E_RNA) where: Base-Base interactions energy: -615.740 where: short stacking energy: -274.878 Base-Backbone interact. energy: 2.298 local terms energy: -294.796925 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -65.878 flat angles P-C4'-P energy: -49.878 tors. eta vs tors. theta energy: -70.425 Dist. restrs. and SS energy: -122.400 (S_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: 131 Temperature: 1.000000 Total energy: -1029.073518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.073518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.673518 (E_RNA) where: Base-Base interactions energy: -626.275 where: short stacking energy: -267.132 Base-Backbone interact. energy: -0.546 local terms energy: -297.852152 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -62.631 flat angles C4'-P-C4' energy: -57.758 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -89.195 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -981.498664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.498664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.098664 (E_RNA) where: Base-Base interactions energy: -577.824 where: short stacking energy: -261.932 Base-Backbone interact. energy: -2.521 local terms energy: -278.754288 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -68.369 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -925.797873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.797873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.397873 (E_RNA) where: Base-Base interactions energy: -557.336 where: short stacking energy: -246.434 Base-Backbone interact. energy: -0.637 local terms energy: -245.424899 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -68.470 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -797.995781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.995781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.195781 (E_RNA) where: Base-Base interactions energy: -454.368 where: short stacking energy: -220.566 Base-Backbone interact. energy: -0.373 local terms energy: -224.454892 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: -118.800 (S_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: 131 Temperature: 1.200000 Total energy: -767.084051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.084051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.684051 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -198.039 Base-Backbone interact. energy: -0.002 local terms energy: -221.275805 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -59.250 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -742.799467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.799467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.199467 (E_RNA) where: Base-Base interactions energy: -408.702 where: short stacking energy: -191.548 Base-Backbone interact. energy: -2.512 local terms energy: -210.985021 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -730.486999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.486999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.886999 (E_RNA) where: Base-Base interactions energy: -409.009 where: short stacking energy: -178.575 Base-Backbone interact. energy: -2.313 local terms energy: -198.565043 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -657.928703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.928703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.128703 (E_RNA) where: Base-Base interactions energy: -367.741 where: short stacking energy: -168.828 Base-Backbone interact. energy: 0.255 local terms energy: -180.643084 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: -109.800 (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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1042.111659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.111659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.511659 (E_RNA) where: Base-Base interactions energy: -641.034 where: short stacking energy: -282.077 Base-Backbone interact. energy: -1.689 local terms energy: -278.788148 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -69.224 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1053.219600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.219600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.819600 (E_RNA) where: Base-Base interactions energy: -640.841 where: short stacking energy: -277.303 Base-Backbone interact. energy: -1.751 local terms energy: -288.227463 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -75.934 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1010.600097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.600097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.000097 (E_RNA) where: Base-Base interactions energy: -625.343 where: short stacking energy: -279.193 Base-Backbone interact. energy: -0.341 local terms energy: -264.315651 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -72.031 Dist. restrs. and SS energy: -120.600 (S_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: 132 Temperature: 1.050000 Total energy: -1003.793405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.793405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.393405 (E_RNA) where: Base-Base interactions energy: -634.953 where: short stacking energy: -280.778 Base-Backbone interact. energy: -0.493 local terms energy: -263.946819 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -85.674 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -930.567973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.567973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.967973 (E_RNA) where: Base-Base interactions energy: -547.652 where: short stacking energy: -249.970 Base-Backbone interact. energy: -1.256 local terms energy: -261.060061 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -59.840 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -64.012 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -830.042201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.042201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.442201 (E_RNA) where: Base-Base interactions energy: -482.768 where: short stacking energy: -233.924 Base-Backbone interact. energy: 2.039 local terms energy: -228.713417 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -57.800 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -757.419669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.419669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.819669 (E_RNA) where: Base-Base interactions energy: -395.639 where: short stacking energy: -180.768 Base-Backbone interact. energy: -0.310 local terms energy: -240.870675 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -746.256424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.256424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.256424 (E_RNA) where: Base-Base interactions energy: -432.421 where: short stacking energy: -198.180 Base-Backbone interact. energy: 0.550 local terms energy: -197.384939 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -727.829684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.829684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.429684 (E_RNA) where: Base-Base interactions energy: -400.628 where: short stacking energy: -182.842 Base-Backbone interact. energy: -0.323 local terms energy: -204.479189 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -672.396511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.396511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.196511 (E_RNA) where: Base-Base interactions energy: -358.713 where: short stacking energy: -160.546 Base-Backbone interact. energy: 0.889 local terms energy: -199.372161 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1067.820633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.820633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.420633 (E_RNA) where: Base-Base interactions energy: -640.895 where: short stacking energy: -294.715 Base-Backbone interact. energy: 1.959 local terms energy: -306.484385 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -68.281 flat angles P-C4'-P energy: -51.027 tors. eta vs tors. theta energy: -77.249 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1025.833846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.833846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.033846 (E_RNA) where: Base-Base interactions energy: -626.884 where: short stacking energy: -266.759 Base-Backbone interact. energy: -2.137 local terms energy: -278.013103 where: bonds (distance) C4'-P energy: -56.336 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -75.436 Dist. restrs. and SS energy: -118.800 (S_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: 133 Temperature: 1.000000 Total energy: -1055.865810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.865810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.465810 (E_RNA) where: Base-Base interactions energy: -658.330 where: short stacking energy: -296.674 Base-Backbone interact. energy: -2.179 local terms energy: -272.956999 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -84.799 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -995.184277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.184277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.984277 (E_RNA) where: Base-Base interactions energy: -609.171 where: short stacking energy: -279.917 Base-Backbone interact. energy: -0.801 local terms energy: -279.011899 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -55.304 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -84.627 Dist. restrs. and SS energy: -106.200 (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: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -949.031569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.031569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.431569 (E_RNA) where: Base-Base interactions energy: -568.392 where: short stacking energy: -269.087 Base-Backbone interact. energy: -0.303 local terms energy: -259.736670 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -73.976 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -794.063668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.063668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.063668 (E_RNA) where: Base-Base interactions energy: -432.040 where: short stacking energy: -217.667 Base-Backbone interact. energy: -2.512 local terms energy: -242.512332 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: -117.000 (S_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: 133 Temperature: 1.200000 Total energy: -765.272812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.272812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.672812 (E_RNA) where: Base-Base interactions energy: -421.516 where: short stacking energy: -200.488 Base-Backbone interact. energy: -2.622 local terms energy: -220.534586 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -719.708589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.708589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.308589 (E_RNA) where: Base-Base interactions energy: -396.277 where: short stacking energy: -179.145 Base-Backbone interact. energy: 0.058 local terms energy: -201.090032 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -736.234799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.234799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.234799 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -192.898 Base-Backbone interact. energy: -1.415 local terms energy: -205.672211 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -674.250528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.250528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.450528 (E_RNA) where: Base-Base interactions energy: -366.398 where: short stacking energy: -157.042 Base-Backbone interact. energy: 0.246 local terms energy: -189.298292 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1046.661731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.661731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.061731 (E_RNA) where: Base-Base interactions energy: -641.686 where: short stacking energy: -286.912 Base-Backbone interact. energy: 0.037 local terms energy: -284.412291 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -57.571 flat angles C4'-P-C4' energy: -61.020 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -74.825 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1024.373625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.373625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.773625 (E_RNA) where: Base-Base interactions energy: -616.240 where: short stacking energy: -263.461 Base-Backbone interact. energy: -1.000 local terms energy: -286.533862 where: bonds (distance) C4'-P energy: -57.769 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -65.419 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -75.339 Dist. restrs. and SS energy: -120.600 (S_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: 134 Temperature: 1.000000 Total energy: -1045.429283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.429283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.629283 (E_RNA) where: Base-Base interactions energy: -631.437 where: short stacking energy: -282.838 Base-Backbone interact. energy: -2.500 local terms energy: -292.692318 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -60.540 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -81.208 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1018.515948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.515948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.515948 (E_RNA) where: Base-Base interactions energy: -642.425 where: short stacking energy: -286.790 Base-Backbone interact. energy: -3.588 local terms energy: -273.502699 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -82.429 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -937.896090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.896090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.296090 (E_RNA) where: Base-Base interactions energy: -540.887 where: short stacking energy: -255.326 Base-Backbone interact. energy: -0.527 local terms energy: -275.882171 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -61.116 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -73.620 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -784.277348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.277348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.477348 (E_RNA) where: Base-Base interactions energy: -428.280 where: short stacking energy: -196.341 Base-Backbone interact. energy: -0.769 local terms energy: -236.428538 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -59.515 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: -118.800 (S_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: 134 Temperature: 1.200000 Total energy: -767.724821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.724821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.324821 (E_RNA) where: Base-Base interactions energy: -415.209 where: short stacking energy: -191.165 Base-Backbone interact. energy: -0.635 local terms energy: -229.480151 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -750.185992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.185992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.785992 (E_RNA) where: Base-Base interactions energy: -396.093 where: short stacking energy: -174.370 Base-Backbone interact. energy: -1.416 local terms energy: -230.276950 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -724.151755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.151755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.551755 (E_RNA) where: Base-Base interactions energy: -402.542 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.957 local terms energy: -200.053309 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -698.543170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.543170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743170 (E_RNA) where: Base-Base interactions energy: -386.750 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.194 local terms energy: -192.799094 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1063.006253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.006253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.606253 (E_RNA) where: Base-Base interactions energy: -650.641 where: short stacking energy: -298.325 Base-Backbone interact. energy: -0.878 local terms energy: -289.087324 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -63.674 flat angles C4'-P-C4' energy: -61.303 flat angles P-C4'-P energy: -46.428 tors. eta vs tors. theta energy: -78.417 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1060.694755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.694755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.294755 (E_RNA) where: Base-Base interactions energy: -653.430 where: short stacking energy: -290.563 Base-Backbone interact. energy: -1.494 local terms energy: -283.371302 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -77.883 Dist. restrs. and SS energy: -122.400 (S_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: 135 Temperature: 1.000000 Total energy: -1013.930755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.930755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.130755 (E_RNA) where: Base-Base interactions energy: -608.974 where: short stacking energy: -271.176 Base-Backbone interact. energy: -2.599 local terms energy: -283.558105 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -60.214 flat angles P-C4'-P energy: -45.999 tors. eta vs tors. theta energy: -72.113 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1006.753657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.753657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.153657 (E_RNA) where: Base-Base interactions energy: -615.156 where: short stacking energy: -271.006 Base-Backbone interact. energy: -1.275 local terms energy: -287.722827 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -41.814 tors. eta vs tors. theta energy: -80.048 Dist. restrs. and SS energy: -102.600 (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: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -942.651534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.651534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.851534 (E_RNA) where: Base-Base interactions energy: -559.981 where: short stacking energy: -265.365 Base-Backbone interact. energy: 3.362 local terms energy: -267.232347 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -69.743 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -815.135867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.135867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.735867 (E_RNA) where: Base-Base interactions energy: -461.648 where: short stacking energy: -211.535 Base-Backbone interact. energy: -2.028 local terms energy: -229.059881 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -772.847098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.847098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.247098 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -185.894 Base-Backbone interact. energy: 2.745 local terms energy: -231.826611 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -56.669 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -735.604325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.604325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.404325 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -185.070 Base-Backbone interact. energy: -0.892 local terms energy: -213.097093 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -725.142402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.142402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.542402 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -182.275 Base-Backbone interact. energy: -0.161 local terms energy: -195.518152 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -713.892344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.892344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.892344 (E_RNA) where: Base-Base interactions energy: -388.840 where: short stacking energy: -168.840 Base-Backbone interact. energy: 1.030 local terms energy: -209.082522 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1097.418867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.418867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.818867 (E_RNA) where: Base-Base interactions energy: -670.660 where: short stacking energy: -289.232 Base-Backbone interact. energy: -1.332 local terms energy: -304.826989 where: bonds (distance) C4'-P energy: -55.889 bonds (distance) P-C4' energy: -58.927 flat angles C4'-P-C4' energy: -61.562 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -82.027 Dist. restrs. and SS energy: -120.600 (S_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: 136 Temperature: 0.950000 Total energy: -1043.683917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.683917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.083917 (E_RNA) where: Base-Base interactions energy: -633.636 where: short stacking energy: -280.016 Base-Backbone interact. energy: -0.328 local terms energy: -289.120051 where: bonds (distance) C4'-P energy: -57.177 bonds (distance) P-C4' energy: -57.041 flat angles C4'-P-C4' energy: -60.241 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -75.506 Dist. restrs. and SS energy: -120.600 (S_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: 136 Temperature: 1.000000 Total energy: -1025.672604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.672604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.072604 (E_RNA) where: Base-Base interactions energy: -627.660 where: short stacking energy: -260.027 Base-Backbone interact. energy: -0.479 local terms energy: -276.933358 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -65.963 Dist. restrs. and SS energy: -120.600 (S_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: 136 Temperature: 1.050000 Total energy: -964.041026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.041026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.241026 (E_RNA) where: Base-Base interactions energy: -577.177 where: short stacking energy: -272.746 Base-Backbone interact. energy: -0.573 local terms energy: -285.490791 where: bonds (distance) C4'-P energy: -59.007 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -81.612 Dist. restrs. and SS energy: -100.800 (S_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: 136 Temperature: 1.100000 Total energy: -970.136004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.136004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.536004 (E_RNA) where: Base-Base interactions energy: -583.547 where: short stacking energy: -275.141 Base-Backbone interact. energy: -1.149 local terms energy: -264.839753 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -59.355 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -72.693 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -858.755573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.755573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.155573 (E_RNA) where: Base-Base interactions energy: -489.792 where: short stacking energy: -209.785 Base-Backbone interact. energy: -1.542 local terms energy: -246.821170 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -745.060022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.060022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.460022 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -196.045 Base-Backbone interact. energy: -0.684 local terms energy: -215.365151 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -738.499623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.499623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.699623 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -173.622 Base-Backbone interact. energy: -1.793 local terms energy: -218.961255 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: -118.800 (S_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: 136 Temperature: 1.300000 Total energy: -667.688419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.688419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.688419 (E_RNA) where: Base-Base interactions energy: -358.907 where: short stacking energy: -160.813 Base-Backbone interact. energy: 4.741 local terms energy: -196.522475 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -703.018488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.018488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.818488 (E_RNA) where: Base-Base interactions energy: -390.617 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.592 local terms energy: -196.610026 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1097.360359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.360359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.960359 (E_RNA) where: Base-Base interactions energy: -677.082 where: short stacking energy: -303.362 Base-Backbone interact. energy: -2.740 local terms energy: -295.138555 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -64.177 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -86.509 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1024.650140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.650140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.050140 (E_RNA) where: Base-Base interactions energy: -628.796 where: short stacking energy: -286.091 Base-Backbone interact. energy: -2.738 local terms energy: -272.516099 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -44.172 tors. eta vs tors. theta energy: -76.404 Dist. restrs. and SS energy: -120.600 (S_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: 137 Temperature: 1.000000 Total energy: -1000.502166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.502166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.302166 (E_RNA) where: Base-Base interactions energy: -602.979 where: short stacking energy: -270.688 Base-Backbone interact. energy: -1.723 local terms energy: -280.599590 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -64.859 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -996.967825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.967825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.767825 (E_RNA) where: Base-Base interactions energy: -601.916 where: short stacking energy: -263.964 Base-Backbone interact. energy: -0.382 local terms energy: -288.470274 where: bonds (distance) C4'-P energy: -54.903 bonds (distance) P-C4' energy: -54.835 flat angles C4'-P-C4' energy: -62.245 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -79.807 Dist. restrs. and SS energy: -106.200 (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: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -927.255682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.255682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.655682 (E_RNA) where: Base-Base interactions energy: -565.377 where: short stacking energy: -254.528 Base-Backbone interact. energy: -1.438 local terms energy: -239.840510 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -68.435 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -897.265469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.265469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.865469 (E_RNA) where: Base-Base interactions energy: -541.004 where: short stacking energy: -240.847 Base-Backbone interact. energy: -0.027 local terms energy: -233.834665 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -772.611326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.611326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.811326 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -211.121 Base-Backbone interact. energy: -0.349 local terms energy: -228.125791 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -765.257536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.257536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.257536 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -195.482 Base-Backbone interact. energy: -0.590 local terms energy: -224.941205 where: bonds (distance) C4'-P energy: -60.247 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: -117.000 (S_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: 137 Temperature: 1.300000 Total energy: -696.507273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.507273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.707273 (E_RNA) where: Base-Base interactions energy: -390.966 where: short stacking energy: -166.961 Base-Backbone interact. energy: -2.052 local terms energy: -184.688574 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -689.922651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.922651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.322651 (E_RNA) where: Base-Base interactions energy: -389.737 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.987 local terms energy: -178.599404 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1085.094398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.094398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.494398 (E_RNA) where: Base-Base interactions energy: -662.186 where: short stacking energy: -294.729 Base-Backbone interact. energy: -0.653 local terms energy: -301.655468 where: bonds (distance) C4'-P energy: -57.454 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -68.502 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -83.538 Dist. restrs. and SS energy: -120.600 (S_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: 138 Temperature: 0.950000 Total energy: -1015.424787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.424787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.024787 (E_RNA) where: Base-Base interactions energy: -610.761 where: short stacking energy: -260.067 Base-Backbone interact. energy: -1.338 local terms energy: -280.924848 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -61.302 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -70.739 Dist. restrs. and SS energy: -122.400 (S_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: 138 Temperature: 1.000000 Total energy: -998.820339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.820339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.020339 (E_RNA) where: Base-Base interactions energy: -622.256 where: short stacking energy: -271.610 Base-Backbone interact. energy: -1.322 local terms energy: -256.441967 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -67.737 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -992.373467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.373467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.773467 (E_RNA) where: Base-Base interactions energy: -608.019 where: short stacking energy: -272.691 Base-Backbone interact. energy: -1.371 local terms energy: -280.384149 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -85.390 Dist. restrs. and SS energy: -102.600 (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: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -893.570547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.570547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.970547 (E_RNA) where: Base-Base interactions energy: -530.554 where: short stacking energy: -239.199 Base-Backbone interact. energy: -2.266 local terms energy: -240.150163 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -845.731829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.731829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.931829 (E_RNA) where: Base-Base interactions energy: -482.091 where: short stacking energy: -212.334 Base-Backbone interact. energy: -1.617 local terms energy: -243.223366 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -58.805 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: -118.800 (S_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: 138 Temperature: 1.200000 Total energy: -762.795386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.795386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.995386 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -189.981 Base-Backbone interact. energy: -2.146 local terms energy: -219.948241 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -779.462288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.462288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.662288 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -201.501 Base-Backbone interact. energy: -0.451 local terms energy: -224.048830 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: -118.800 (S_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: 138 Temperature: 1.300000 Total energy: -737.731191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.731191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.131191 (E_RNA) where: Base-Base interactions energy: -416.421 where: short stacking energy: -200.592 Base-Backbone interact. energy: -0.590 local terms energy: -200.120337 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -676.803427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.803427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.603427 (E_RNA) where: Base-Base interactions energy: -382.014 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.302 local terms energy: -179.287295 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1093.944767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.944767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.344767 (E_RNA) where: Base-Base interactions energy: -661.079 where: short stacking energy: -291.862 Base-Backbone interact. energy: -1.382 local terms energy: -310.883899 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -63.934 flat angles C4'-P-C4' energy: -60.997 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -85.620 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1021.716482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.716482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.116482 (E_RNA) where: Base-Base interactions energy: -618.359 where: short stacking energy: -262.095 Base-Backbone interact. energy: -1.442 local terms energy: -281.315426 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -65.046 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -72.731 Dist. restrs. and SS energy: -120.600 (S_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: 139 Temperature: 1.000000 Total energy: -988.693307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.693307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.293307 (E_RNA) where: Base-Base interactions energy: -615.407 where: short stacking energy: -277.990 Base-Backbone interact. energy: -0.769 local terms energy: -250.117286 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -71.688 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -994.880791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.880791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.480791 (E_RNA) where: Base-Base interactions energy: -596.898 where: short stacking energy: -274.952 Base-Backbone interact. energy: -0.439 local terms energy: -293.143791 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -60.515 flat angles P-C4'-P energy: -43.658 tors. eta vs tors. theta energy: -82.189 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -907.552938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.552938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.352938 (E_RNA) where: Base-Base interactions energy: -540.223 where: short stacking energy: -242.077 Base-Backbone interact. energy: -1.593 local terms energy: -250.536523 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -55.617 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -861.979159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.979159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.579159 (E_RNA) where: Base-Base interactions energy: -500.499 where: short stacking energy: -226.751 Base-Backbone interact. energy: -1.710 local terms energy: -237.370077 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -55.509 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -765.709852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.709852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.309852 (E_RNA) where: Base-Base interactions energy: -422.465 where: short stacking energy: -195.732 Base-Backbone interact. energy: 0.198 local terms energy: -221.042736 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -748.095843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.095843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.695843 (E_RNA) where: Base-Base interactions energy: -419.420 where: short stacking energy: -185.417 Base-Backbone interact. energy: -1.769 local terms energy: -204.506449 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -721.693507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.693507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093507 (E_RNA) where: Base-Base interactions energy: -398.396 where: short stacking energy: -184.744 Base-Backbone interact. energy: 0.150 local terms energy: -202.847607 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -698.238406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.238406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638406 (E_RNA) where: Base-Base interactions energy: -391.327 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.087 local terms energy: -186.224310 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1119.886389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.886389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.486389 (E_RNA) where: Base-Base interactions energy: -694.116 where: short stacking energy: -311.017 Base-Backbone interact. energy: -1.094 local terms energy: -302.276457 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -65.825 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -84.424 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1029.788304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.788304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.388304 (E_RNA) where: Base-Base interactions energy: -629.067 where: short stacking energy: -259.924 Base-Backbone interact. energy: -1.783 local terms energy: -276.538213 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -70.824 Dist. restrs. and SS energy: -122.400 (S_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: 140 Temperature: 1.000000 Total energy: -1021.814973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.814973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.214973 (E_RNA) where: Base-Base interactions energy: -614.758 where: short stacking energy: -282.556 Base-Backbone interact. energy: -4.035 local terms energy: -282.421713 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -80.468 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1011.934589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.934589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.334589 (E_RNA) where: Base-Base interactions energy: -623.583 where: short stacking energy: -289.339 Base-Backbone interact. energy: -1.054 local terms energy: -284.697538 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -80.752 Dist. restrs. and SS energy: -102.600 (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: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -927.990403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.990403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.390403 (E_RNA) where: Base-Base interactions energy: -551.302 where: short stacking energy: -236.022 Base-Backbone interact. energy: -2.313 local terms energy: -253.775012 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -59.596 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -836.901744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.901744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.301744 (E_RNA) where: Base-Base interactions energy: -467.081 where: short stacking energy: -219.481 Base-Backbone interact. energy: -1.184 local terms energy: -248.036306 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -58.995 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -55.770 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -780.590794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.590794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.790794 (E_RNA) where: Base-Base interactions energy: -430.874 where: short stacking energy: -213.403 Base-Backbone interact. energy: 1.167 local terms energy: -232.083647 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -43.676 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -731.160541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.160541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.560541 (E_RNA) where: Base-Base interactions energy: -403.050 where: short stacking energy: -202.733 Base-Backbone interact. energy: 4.759 local terms energy: -212.270094 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -731.463291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.463291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.663291 (E_RNA) where: Base-Base interactions energy: -405.687 where: short stacking energy: -175.069 Base-Backbone interact. energy: -2.123 local terms energy: -204.853151 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -688.722882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.722882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.322882 (E_RNA) where: Base-Base interactions energy: -376.006 where: short stacking energy: -165.055 Base-Backbone interact. energy: 0.135 local terms energy: -190.452310 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1085.776679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.776679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.376679 (E_RNA) where: Base-Base interactions energy: -674.996 where: short stacking energy: -295.958 Base-Backbone interact. energy: -2.013 local terms energy: -286.367510 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -46.821 tors. eta vs tors. theta energy: -81.971 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1044.867129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.867129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.267129 (E_RNA) where: Base-Base interactions energy: -640.085 where: short stacking energy: -287.362 Base-Backbone interact. energy: 0.260 local terms energy: -284.441574 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -77.455 Dist. restrs. and SS energy: -120.600 (S_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: 141 Temperature: 1.000000 Total energy: -995.528295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.528295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.728295 (E_RNA) where: Base-Base interactions energy: -596.386 where: short stacking energy: -263.758 Base-Backbone interact. energy: -2.075 local terms energy: -278.268020 where: bonds (distance) C4'-P energy: -59.633 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -68.755 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -982.468301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.468301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.068301 (E_RNA) where: Base-Base interactions energy: -588.849 where: short stacking energy: -270.554 Base-Backbone interact. energy: -1.215 local terms energy: -288.004514 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -61.346 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -80.170 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -930.464589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.464589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.064589 (E_RNA) where: Base-Base interactions energy: -558.892 where: short stacking energy: -253.858 Base-Backbone interact. energy: 0.387 local terms energy: -249.558965 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -61.296 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -877.134746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.134746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.334746 (E_RNA) where: Base-Base interactions energy: -509.468 where: short stacking energy: -229.447 Base-Backbone interact. energy: -0.496 local terms energy: -248.371143 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -64.040 Dist. restrs. and SS energy: -118.800 (S_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: 141 Temperature: 1.200000 Total energy: -772.166077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.166077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.766077 (E_RNA) where: Base-Base interactions energy: -438.023 where: short stacking energy: -219.806 Base-Backbone interact. energy: 0.076 local terms energy: -211.818564 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -749.223261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.223261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.623261 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -183.320 Base-Backbone interact. energy: -1.631 local terms energy: -219.718667 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -728.204098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.204098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.804098 (E_RNA) where: Base-Base interactions energy: -400.068 where: short stacking energy: -180.932 Base-Backbone interact. energy: -0.499 local terms energy: -205.236781 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -677.770115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.770115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.970115 (E_RNA) where: Base-Base interactions energy: -370.927 where: short stacking energy: -168.456 Base-Backbone interact. energy: 0.759 local terms energy: -188.802648 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1095.287621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.287621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.887621 (E_RNA) where: Base-Base interactions energy: -677.951 where: short stacking energy: -294.013 Base-Backbone interact. energy: -1.671 local terms energy: -293.266418 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -56.793 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -81.848 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1043.533054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.533054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.933054 (E_RNA) where: Base-Base interactions energy: -641.347 where: short stacking energy: -289.391 Base-Backbone interact. energy: -1.034 local terms energy: -280.552187 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -57.005 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -46.057 tors. eta vs tors. theta energy: -74.821 Dist. restrs. and SS energy: -120.600 (S_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: 142 Temperature: 1.000000 Total energy: -1000.679056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.679056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.879056 (E_RNA) where: Base-Base interactions energy: -622.878 where: short stacking energy: -286.302 Base-Backbone interact. energy: -0.194 local terms energy: -276.807392 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -83.026 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -983.608391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.608391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.208391 (E_RNA) where: Base-Base interactions energy: -589.664 where: short stacking energy: -254.091 Base-Backbone interact. energy: -3.318 local terms energy: -268.227096 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -64.881 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -882.037744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.037744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.237744 (E_RNA) where: Base-Base interactions energy: -536.548 where: short stacking energy: -226.114 Base-Backbone interact. energy: -0.677 local terms energy: -226.012210 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -56.427 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -866.245067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.245067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.645067 (E_RNA) where: Base-Base interactions energy: -501.172 where: short stacking energy: -225.891 Base-Backbone interact. energy: -0.365 local terms energy: -244.108097 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -55.598 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -758.830092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.830092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.830092 (E_RNA) where: Base-Base interactions energy: -412.944 where: short stacking energy: -184.760 Base-Backbone interact. energy: -0.550 local terms energy: -228.336461 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -744.059221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.059221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.459221 (E_RNA) where: Base-Base interactions energy: -419.122 where: short stacking energy: -192.730 Base-Backbone interact. energy: -0.862 local terms energy: -203.474934 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: -120.600 (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: 142 Temperature: 1.300000 Total energy: -725.293739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.293739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.493739 (E_RNA) where: Base-Base interactions energy: -427.964 where: short stacking energy: -194.522 Base-Backbone interact. energy: -0.541 local terms energy: -177.988835 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -709.918680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.918680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.918680 (E_RNA) where: Base-Base interactions energy: -402.149 where: short stacking energy: -191.745 Base-Backbone interact. energy: 0.835 local terms energy: -191.603777 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1097.875183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.875183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.475183 (E_RNA) where: Base-Base interactions energy: -671.461 where: short stacking energy: -293.290 Base-Backbone interact. energy: -1.000 local terms energy: -303.014356 where: bonds (distance) C4'-P energy: -56.907 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -79.269 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1026.954656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.954656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.354656 (E_RNA) where: Base-Base interactions energy: -620.882 where: short stacking energy: -278.509 Base-Backbone interact. energy: -0.948 local terms energy: -284.524698 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -64.806 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -64.728 Dist. restrs. and SS energy: -120.600 (S_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: 143 Temperature: 1.000000 Total energy: -1026.006693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.006693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.806693 (E_RNA) where: Base-Base interactions energy: -629.730 where: short stacking energy: -287.570 Base-Backbone interact. energy: 0.302 local terms energy: -290.378711 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -61.364 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -79.610 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -957.399572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.399572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.999572 (E_RNA) where: Base-Base interactions energy: -580.172 where: short stacking energy: -246.074 Base-Backbone interact. energy: 0.079 local terms energy: -254.907387 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -41.231 tors. eta vs tors. theta energy: -60.345 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -911.081580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.081580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.681580 (E_RNA) where: Base-Base interactions energy: -543.265 where: short stacking energy: -238.857 Base-Backbone interact. energy: -0.201 local terms energy: -245.216002 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -56.939 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -851.879628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.879628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.079628 (E_RNA) where: Base-Base interactions energy: -499.142 where: short stacking energy: -223.004 Base-Backbone interact. energy: 0.984 local terms energy: -234.921338 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: -118.800 (S_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: 143 Temperature: 1.200000 Total energy: -750.517745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.517745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.117745 (E_RNA) where: Base-Base interactions energy: -418.818 where: short stacking energy: -180.393 Base-Backbone interact. energy: 4.917 local terms energy: -214.216333 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -720.069430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.069430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.669430 (E_RNA) where: Base-Base interactions energy: -394.097 where: short stacking energy: -192.968 Base-Backbone interact. energy: -0.483 local terms energy: -212.089282 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -712.407316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.407316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.007316 (E_RNA) where: Base-Base interactions energy: -391.041 where: short stacking energy: -177.025 Base-Backbone interact. energy: -0.686 local terms energy: -198.279884 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -685.296573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.296573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.296573 (E_RNA) where: Base-Base interactions energy: -397.861 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.413 local terms energy: -170.022220 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1034.595716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.595716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.595716 (E_RNA) where: Base-Base interactions energy: -648.095 where: short stacking energy: -285.599 Base-Backbone interact. energy: -2.179 local terms energy: -267.321474 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -61.847 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -67.120 Dist. restrs. and SS energy: -117.000 (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: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1080.911737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.911737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.511737 (E_RNA) where: Base-Base interactions energy: -666.966 where: short stacking energy: -294.832 Base-Backbone interact. energy: -2.673 local terms energy: -288.873294 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -85.921 Dist. restrs. and SS energy: -122.400 (S_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: 144 Temperature: 1.000000 Total energy: -1025.634910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.634910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.234910 (E_RNA) where: Base-Base interactions energy: -648.267 where: short stacking energy: -296.251 Base-Backbone interact. energy: -0.807 local terms energy: -272.160204 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -78.267 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -971.882488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.882488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.082488 (E_RNA) where: Base-Base interactions energy: -586.582 where: short stacking energy: -250.563 Base-Backbone interact. energy: -1.635 local terms energy: -264.864959 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -61.123 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -64.220 Dist. restrs. and SS energy: -118.800 (S_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: 144 Temperature: 1.100000 Total energy: -918.898632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.898632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.498632 (E_RNA) where: Base-Base interactions energy: -550.782 where: short stacking energy: -235.027 Base-Backbone interact. energy: 1.156 local terms energy: -246.872234 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -68.546 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -833.425275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.425275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.025275 (E_RNA) where: Base-Base interactions energy: -481.943 where: short stacking energy: -227.899 Base-Backbone interact. energy: -1.048 local terms energy: -228.034196 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -56.653 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -767.836318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.836318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.436318 (E_RNA) where: Base-Base interactions energy: -425.380 where: short stacking energy: -204.238 Base-Backbone interact. energy: 0.974 local terms energy: -221.030319 where: bonds (distance) C4'-P energy: -59.153 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -716.174484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.174484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.774484 (E_RNA) where: Base-Base interactions energy: -391.754 where: short stacking energy: -176.298 Base-Backbone interact. energy: -0.056 local terms energy: -201.964477 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -715.811955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.811955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.011955 (E_RNA) where: Base-Base interactions energy: -403.332 where: short stacking energy: -156.868 Base-Backbone interact. energy: 1.525 local terms energy: -195.204788 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -726.527628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.527628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.927628 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -195.513 Base-Backbone interact. energy: -0.927 local terms energy: -188.140854 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1056.148253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.148253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.348253 (E_RNA) where: Base-Base interactions energy: -648.361 where: short stacking energy: -284.210 Base-Backbone interact. energy: -3.242 local terms energy: -285.746073 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -51.479 tors. eta vs tors. theta energy: -68.957 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1085.808324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.808324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.408324 (E_RNA) where: Base-Base interactions energy: -662.692 where: short stacking energy: -294.275 Base-Backbone interact. energy: -0.143 local terms energy: -300.573396 where: bonds (distance) C4'-P energy: -56.631 bonds (distance) P-C4' energy: -58.460 flat angles C4'-P-C4' energy: -62.540 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -86.608 Dist. restrs. and SS energy: -122.400 (S_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: 145 Temperature: 1.000000 Total energy: -1011.754079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.754079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.154079 (E_RNA) where: Base-Base interactions energy: -617.367 where: short stacking energy: -287.278 Base-Backbone interact. energy: -0.016 local terms energy: -291.771150 where: bonds (distance) C4'-P energy: -53.195 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -85.629 Dist. restrs. and SS energy: -102.600 (S_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: 145 Temperature: 1.050000 Total energy: -973.080007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.080007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.280007 (E_RNA) where: Base-Base interactions energy: -588.152 where: short stacking energy: -264.408 Base-Backbone interact. energy: 0.196 local terms energy: -266.324249 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -68.761 Dist. restrs. and SS energy: -118.800 (S_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: 145 Temperature: 1.100000 Total energy: -946.840195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.840195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.240195 (E_RNA) where: Base-Base interactions energy: -550.169 where: short stacking energy: -238.719 Base-Backbone interact. energy: -0.109 local terms energy: -275.962784 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -67.529 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -766.825324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.825324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.025324 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -202.326 Base-Backbone interact. energy: -2.148 local terms energy: -212.636105 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -773.923393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.923393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.523393 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -197.286 Base-Backbone interact. energy: -1.857 local terms energy: -216.689035 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -736.097363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.097363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.497363 (E_RNA) where: Base-Base interactions energy: -405.454 where: short stacking energy: -177.641 Base-Backbone interact. energy: -0.835 local terms energy: -209.208197 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -729.569749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.569749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.969749 (E_RNA) where: Base-Base interactions energy: -397.445 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.606 local terms energy: -210.918650 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -707.253563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.253563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.653563 (E_RNA) where: Base-Base interactions energy: -411.586 where: short stacking energy: -184.063 Base-Backbone interact. energy: -0.889 local terms energy: -174.179209 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1099.854689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.854689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.454689 (E_RNA) where: Base-Base interactions energy: -667.693 where: short stacking energy: -298.483 Base-Backbone interact. energy: -2.679 local terms energy: -307.083092 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -62.371 flat angles P-C4'-P energy: -43.840 tors. eta vs tors. theta energy: -87.849 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1028.924511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.924511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.524511 (E_RNA) where: Base-Base interactions energy: -626.010 where: short stacking energy: -274.642 Base-Backbone interact. energy: 2.409 local terms energy: -282.922687 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -60.636 flat angles P-C4'-P energy: -46.123 tors. eta vs tors. theta energy: -72.771 Dist. restrs. and SS energy: -122.400 (S_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: -999.608504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.608504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.008504 (E_RNA) where: Base-Base interactions energy: -616.564 where: short stacking energy: -278.489 Base-Backbone interact. energy: -0.727 local terms energy: -279.717809 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -59.820 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -79.031 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -970.919756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.919756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.519756 (E_RNA) where: Base-Base interactions energy: -579.115 where: short stacking energy: -258.504 Base-Backbone interact. energy: -3.257 local terms energy: -266.148299 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -57.834 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -64.176 Dist. restrs. and SS energy: -122.400 (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: 146 Temperature: 1.100000 Total energy: -914.371006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.371006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.371006 (E_RNA) where: Base-Base interactions energy: -554.537 where: short stacking energy: -242.224 Base-Backbone interact. energy: -1.633 local terms energy: -241.201333 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -62.149 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -808.021835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.021835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.221835 (E_RNA) where: Base-Base interactions energy: -446.521 where: short stacking energy: -211.685 Base-Backbone interact. energy: -1.518 local terms energy: -241.182369 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: -118.800 (S_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: 146 Temperature: 1.200000 Total energy: -775.189363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.189363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.789363 (E_RNA) where: Base-Base interactions energy: -424.422 where: short stacking energy: -197.723 Base-Backbone interact. energy: -2.285 local terms energy: -226.082049 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -733.678605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.678605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.678605 (E_RNA) where: Base-Base interactions energy: -414.113 where: short stacking energy: -170.432 Base-Backbone interact. energy: -2.594 local terms energy: -199.971237 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: -117.000 (S_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: 146 Temperature: 1.300000 Total energy: -711.533420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.533420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.533420 (E_RNA) where: Base-Base interactions energy: -388.418 where: short stacking energy: -183.096 Base-Backbone interact. energy: -2.012 local terms energy: -204.104010 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -681.665688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.665688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.265688 (E_RNA) where: Base-Base interactions energy: -373.202 where: short stacking energy: -162.721 Base-Backbone interact. energy: 0.325 local terms energy: -195.388020 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1081.850556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.850556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.250556 (E_RNA) where: Base-Base interactions energy: -675.778 where: short stacking energy: -288.673 Base-Backbone interact. energy: -1.351 local terms energy: -284.120749 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -78.872 Dist. restrs. and SS energy: -120.600 (S_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: 147 Temperature: 0.950000 Total energy: -1023.326198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.326198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.926198 (E_RNA) where: Base-Base interactions energy: -633.758 where: short stacking energy: -269.351 Base-Backbone interact. energy: -2.051 local terms energy: -265.117086 where: bonds (distance) C4'-P energy: -60.834 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -62.135 Dist. restrs. and SS energy: -122.400 (S_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: -994.453764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.453764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.253764 (E_RNA) where: Base-Base interactions energy: -610.718 where: short stacking energy: -276.000 Base-Backbone interact. energy: -0.738 local terms energy: -276.798021 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -60.564 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -74.411 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -944.003866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.003866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.603866 (E_RNA) where: Base-Base interactions energy: -555.198 where: short stacking energy: -250.772 Base-Backbone interact. energy: -0.332 local terms energy: -266.073998 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -43.777 tors. eta vs tors. theta energy: -66.228 Dist. restrs. and SS energy: -122.400 (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: 147 Temperature: 1.100000 Total energy: -940.752263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.752263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.952263 (E_RNA) where: Base-Base interactions energy: -572.250 where: short stacking energy: -245.315 Base-Backbone interact. energy: 3.063 local terms energy: -252.765043 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -59.725 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -848.486151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.486151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.686151 (E_RNA) where: Base-Base interactions energy: -483.635 where: short stacking energy: -233.858 Base-Backbone interact. energy: -1.051 local terms energy: -244.999881 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -53.284 Dist. restrs. and SS energy: -118.800 (S_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: 147 Temperature: 1.200000 Total energy: -845.989187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.989187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.589187 (E_RNA) where: Base-Base interactions energy: -488.786 where: short stacking energy: -226.750 Base-Backbone interact. energy: -0.318 local terms energy: -234.484365 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -60.082 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -713.935847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.935847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.335847 (E_RNA) where: Base-Base interactions energy: -388.732 where: short stacking energy: -179.231 Base-Backbone interact. energy: 2.664 local terms energy: -207.267830 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -712.148016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.148016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.748016 (E_RNA) where: Base-Base interactions energy: -388.452 where: short stacking energy: -174.553 Base-Backbone interact. energy: -1.821 local terms energy: -199.475605 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -30.306 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -670.008175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.008175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.408175 (E_RNA) where: Base-Base interactions energy: -365.315 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.652 local terms energy: -192.441461 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1106.581395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.581395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.981395 (E_RNA) where: Base-Base interactions energy: -683.249 where: short stacking energy: -311.187 Base-Backbone interact. energy: -0.231 local terms energy: -302.501715 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -85.138 Dist. restrs. and SS energy: -120.600 (S_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: 148 Temperature: 0.950000 Total energy: -1031.039211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.039211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.239211 (E_RNA) where: Base-Base interactions energy: -635.291 where: short stacking energy: -266.597 Base-Backbone interact. energy: -0.160 local terms energy: -276.788555 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -57.485 flat angles P-C4'-P energy: -46.602 tors. eta vs tors. theta energy: -70.289 Dist. restrs. and SS energy: -118.800 (S_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: 148 Temperature: 1.000000 Total energy: -1000.008539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.008539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.608539 (E_RNA) where: Base-Base interactions energy: -611.140 where: short stacking energy: -275.986 Base-Backbone interact. energy: -1.932 local terms energy: -282.536439 where: bonds (distance) C4'-P energy: -57.415 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -76.509 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -963.136668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.136668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.736668 (E_RNA) where: Base-Base interactions energy: -593.297 where: short stacking energy: -269.272 Base-Backbone interact. energy: -2.015 local terms energy: -245.424885 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -63.946 Dist. restrs. and SS energy: -122.400 (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: 148 Temperature: 1.100000 Total energy: -943.679143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.679143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.079143 (E_RNA) where: Base-Base interactions energy: -564.364 where: short stacking energy: -237.338 Base-Backbone interact. energy: -2.625 local terms energy: -256.090287 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -59.968 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -852.852254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.852254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.252254 (E_RNA) where: Base-Base interactions energy: -504.930 where: short stacking energy: -226.021 Base-Backbone interact. energy: -1.479 local terms energy: -225.843283 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -60.566 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -817.369892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.369892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.769892 (E_RNA) where: Base-Base interactions energy: -470.719 where: short stacking energy: -191.746 Base-Backbone interact. energy: 0.743 local terms energy: -226.793352 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -744.435451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.435451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.635451 (E_RNA) where: Base-Base interactions energy: -400.681 where: short stacking energy: -182.070 Base-Backbone interact. energy: -1.858 local terms energy: -223.095696 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -704.173941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.173941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.573941 (E_RNA) where: Base-Base interactions energy: -414.936 where: short stacking energy: -185.476 Base-Backbone interact. energy: -1.963 local terms energy: -166.674963 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -701.878399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.878399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.078399 (E_RNA) where: Base-Base interactions energy: -370.483 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.128 local terms energy: -212.467694 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1109.561620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.561620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.161620 (E_RNA) where: Base-Base interactions energy: -699.228 where: short stacking energy: -318.643 Base-Backbone interact. energy: 0.003 local terms energy: -287.936036 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -50.810 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -83.746 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1037.075411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.075411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.475411 (E_RNA) where: Base-Base interactions energy: -618.308 where: short stacking energy: -271.156 Base-Backbone interact. energy: 1.582 local terms energy: -299.749005 where: bonds (distance) C4'-P energy: -56.840 bonds (distance) P-C4' energy: -66.477 flat angles C4'-P-C4' energy: -64.185 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -74.995 Dist. restrs. and SS energy: -120.600 (S_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: 149 Temperature: 1.000000 Total energy: -986.093499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.093499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.893499 (E_RNA) where: Base-Base interactions energy: -590.435 where: short stacking energy: -270.105 Base-Backbone interact. energy: -1.872 local terms energy: -287.586638 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -79.836 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -957.007833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.007833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.607833 (E_RNA) where: Base-Base interactions energy: -583.365 where: short stacking energy: -256.788 Base-Backbone interact. energy: 1.509 local terms energy: -252.751461 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -63.892 Dist. restrs. and SS energy: -122.400 (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: 149 Temperature: 1.100000 Total energy: -945.282433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.282433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.682433 (E_RNA) where: Base-Base interactions energy: -559.851 where: short stacking energy: -240.292 Base-Backbone interact. energy: -0.845 local terms energy: -263.986350 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -70.387 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -860.288211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.288211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.888211 (E_RNA) where: Base-Base interactions energy: -492.765 where: short stacking energy: -218.307 Base-Backbone interact. energy: -1.397 local terms energy: -243.726724 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -55.850 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -813.889721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.889721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.489721 (E_RNA) where: Base-Base interactions energy: -480.944 where: short stacking energy: -204.075 Base-Backbone interact. energy: -0.927 local terms energy: -209.618670 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -748.449331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.449331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.449331 (E_RNA) where: Base-Base interactions energy: -402.832 where: short stacking energy: -176.214 Base-Backbone interact. energy: -0.038 local terms energy: -228.579153 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: -117.000 (S_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: 149 Temperature: 1.300000 Total energy: -716.363699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.363699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.963699 (E_RNA) where: Base-Base interactions energy: -383.618 where: short stacking energy: -167.448 Base-Backbone interact. energy: -1.644 local terms energy: -208.702184 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -719.905928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.905928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.905928 (E_RNA) where: Base-Base interactions energy: -380.922 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.713 local terms energy: -221.270987 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1099.511702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.511702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.911702 (E_RNA) where: Base-Base interactions energy: -684.567 where: short stacking energy: -307.031 Base-Backbone interact. energy: -1.561 local terms energy: -292.783953 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -81.493 Dist. restrs. and SS energy: -120.600 (S_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: 150 Temperature: 0.950000 Total energy: -1032.073593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.073593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.473593 (E_RNA) where: Base-Base interactions energy: -631.889 where: short stacking energy: -262.707 Base-Backbone interact. energy: 2.197 local terms energy: -281.781233 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -78.333 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -982.941022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.941022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.541022 (E_RNA) where: Base-Base interactions energy: -600.452 where: short stacking energy: -266.791 Base-Backbone interact. energy: -1.872 local terms energy: -276.216744 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -81.589 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -950.215542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.215542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.615542 (E_RNA) where: Base-Base interactions energy: -560.863 where: short stacking energy: -244.304 Base-Backbone interact. energy: -2.571 local terms energy: -266.182176 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -60.883 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -65.606 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -912.341804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.341804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.541804 (E_RNA) where: Base-Base interactions energy: -558.994 where: short stacking energy: -228.558 Base-Backbone interact. energy: -0.935 local terms energy: -233.612258 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -841.607838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.607838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.007838 (E_RNA) where: Base-Base interactions energy: -478.828 where: short stacking energy: -223.026 Base-Backbone interact. energy: -2.341 local terms energy: -239.838877 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -60.385 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -811.827550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.827550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.027550 (E_RNA) where: Base-Base interactions energy: -453.341 where: short stacking energy: -225.361 Base-Backbone interact. energy: -0.643 local terms energy: -239.044229 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -56.324 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -726.848990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.848990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.848990 (E_RNA) where: Base-Base interactions energy: -400.495 where: short stacking energy: -189.197 Base-Backbone interact. energy: -2.101 local terms energy: -207.252485 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: -117.000 (S_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: 150 Temperature: 1.300000 Total energy: -725.768737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.768737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.568737 (E_RNA) where: Base-Base interactions energy: -412.228 where: short stacking energy: -183.331 Base-Backbone interact. energy: -0.462 local terms energy: -197.878508 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: -115.200 (S_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: 150 Temperature: 1.350000 Total energy: -705.450126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.450126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.050126 (E_RNA) where: Base-Base interactions energy: -393.028 where: short stacking energy: -176.350 Base-Backbone interact. energy: -1.609 local terms energy: -188.413928 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1101.446752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.446752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.046752 (E_RNA) where: Base-Base interactions energy: -679.257 where: short stacking energy: -308.278 Base-Backbone interact. energy: -1.830 local terms energy: -297.959599 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -66.706 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -83.638 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1038.993035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.993035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.593035 (E_RNA) where: Base-Base interactions energy: -623.648 where: short stacking energy: -268.025 Base-Backbone interact. energy: -1.738 local terms energy: -291.206830 where: bonds (distance) C4'-P energy: -60.932 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -74.403 Dist. restrs. and SS energy: -122.400 (S_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: 151 Temperature: 1.000000 Total energy: -1005.253405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.253405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.853405 (E_RNA) where: Base-Base interactions energy: -605.767 where: short stacking energy: -285.391 Base-Backbone interact. energy: -0.159 local terms energy: -294.926702 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -59.991 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -84.865 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -938.107494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.107494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.307494 (E_RNA) where: Base-Base interactions energy: -561.380 where: short stacking energy: -254.485 Base-Backbone interact. energy: -2.765 local terms energy: -255.162023 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: -118.800 (S_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: -881.919082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.919082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.919082 (E_RNA) where: Base-Base interactions energy: -509.846 where: short stacking energy: -213.060 Base-Backbone interact. energy: -4.038 local terms energy: -251.035106 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -52.578 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -847.284433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.284433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.484433 (E_RNA) where: Base-Base interactions energy: -479.577 where: short stacking energy: -208.532 Base-Backbone interact. energy: -2.682 local terms energy: -246.225495 where: bonds (distance) C4'-P energy: -56.552 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -54.581 Dist. restrs. and SS energy: -118.800 (S_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: 151 Temperature: 1.200000 Total energy: -779.315297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.315297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.715297 (E_RNA) where: Base-Base interactions energy: -440.184 where: short stacking energy: -190.355 Base-Backbone interact. energy: 0.398 local terms energy: -218.929591 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -739.047702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.047702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.647702 (E_RNA) where: Base-Base interactions energy: -406.046 where: short stacking energy: -182.065 Base-Backbone interact. energy: -2.114 local terms energy: -208.487268 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -713.685630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.685630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.685630 (E_RNA) where: Base-Base interactions energy: -389.993 where: short stacking energy: -181.165 Base-Backbone interact. energy: -0.967 local terms energy: -205.725100 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -696.638392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.638392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.038392 (E_RNA) where: Base-Base interactions energy: -379.280 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.494 local terms energy: -196.263887 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1090.124390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.124390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.324390 (E_RNA) where: Base-Base interactions energy: -669.188 where: short stacking energy: -300.743 Base-Backbone interact. energy: -0.425 local terms energy: -301.711279 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -60.526 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -86.144 Dist. restrs. and SS energy: -118.800 (S_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: 152 Temperature: 0.950000 Total energy: -1033.515632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.515632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.715632 (E_RNA) where: Base-Base interactions energy: -644.468 where: short stacking energy: -275.218 Base-Backbone interact. energy: 0.993 local terms energy: -271.239976 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -61.221 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -74.832 Dist. restrs. and SS energy: -118.800 (S_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: 152 Temperature: 1.000000 Total energy: -1027.579060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.579060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.179060 (E_RNA) where: Base-Base interactions energy: -640.288 where: short stacking energy: -298.316 Base-Backbone interact. energy: -0.664 local terms energy: -282.227194 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -86.449 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -935.184859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.184859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.784859 (E_RNA) where: Base-Base interactions energy: -559.723 where: short stacking energy: -244.120 Base-Backbone interact. energy: -0.521 local terms energy: -252.540935 where: bonds (distance) C4'-P energy: -56.663 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -58.994 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -61.561 Dist. restrs. and SS energy: -122.400 (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: 152 Temperature: 1.100000 Total energy: -953.900797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.900797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.700797 (E_RNA) where: Base-Base interactions energy: -578.753 where: short stacking energy: -251.260 Base-Backbone interact. energy: 0.367 local terms energy: -260.315124 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -65.178 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -882.046020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.046020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.646020 (E_RNA) where: Base-Base interactions energy: -510.382 where: short stacking energy: -227.768 Base-Backbone interact. energy: -0.575 local terms energy: -248.688155 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -56.445 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -776.194231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.194231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.794231 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -185.028 Base-Backbone interact. energy: 3.421 local terms energy: -222.942416 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -754.062287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.062287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.262287 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -191.252 Base-Backbone interact. energy: -1.016 local terms energy: -215.844091 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: -118.800 (S_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: 152 Temperature: 1.300000 Total energy: -731.368343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.368343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.568343 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -189.883 Base-Backbone interact. energy: -0.803 local terms energy: -206.134309 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -705.639856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.639856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.039856 (E_RNA) where: Base-Base interactions energy: -396.133 where: short stacking energy: -169.601 Base-Backbone interact. energy: 0.313 local terms energy: -189.219977 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1083.546917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.546917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.946917 (E_RNA) where: Base-Base interactions energy: -670.586 where: short stacking energy: -295.488 Base-Backbone interact. energy: -2.734 local terms energy: -289.626638 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -63.964 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -81.420 Dist. restrs. and SS energy: -120.600 (S_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: 153 Temperature: 0.950000 Total energy: -1038.616076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.616076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.816076 (E_RNA) where: Base-Base interactions energy: -628.014 where: short stacking energy: -280.619 Base-Backbone interact. energy: -1.720 local terms energy: -290.081968 where: bonds (distance) C4'-P energy: -61.616 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -62.872 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -77.228 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1018.119056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.119056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.919056 (E_RNA) where: Base-Base interactions energy: -627.660 where: short stacking energy: -297.483 Base-Backbone interact. energy: -1.575 local terms energy: -282.684158 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -62.347 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -87.098 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -972.062337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.062337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.662337 (E_RNA) where: Base-Base interactions energy: -595.224 where: short stacking energy: -270.282 Base-Backbone interact. energy: -0.397 local terms energy: -254.041563 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -58.726 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -912.265066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.265066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.865066 (E_RNA) where: Base-Base interactions energy: -538.047 where: short stacking energy: -232.308 Base-Backbone interact. energy: 1.008 local terms energy: -252.826158 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -62.808 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -845.089993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.089993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.489993 (E_RNA) where: Base-Base interactions energy: -495.340 where: short stacking energy: -221.770 Base-Backbone interact. energy: 0.157 local terms energy: -229.306751 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -59.663 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -759.351958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.351958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.751958 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -193.254 Base-Backbone interact. energy: -0.298 local terms energy: -205.834676 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -771.054386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.054386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.454386 (E_RNA) where: Base-Base interactions energy: -449.267 where: short stacking energy: -210.413 Base-Backbone interact. energy: -1.965 local terms energy: -199.222294 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: -120.600 (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: 153 Temperature: 1.300000 Total energy: -696.301852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.301852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.501852 (E_RNA) where: Base-Base interactions energy: -380.072 where: short stacking energy: -162.185 Base-Backbone interact. energy: 0.360 local terms energy: -197.790396 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -704.934905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.934905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.334905 (E_RNA) where: Base-Base interactions energy: -383.347 where: short stacking energy: -167.376 Base-Backbone interact. energy: -2.182 local terms energy: -198.806225 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1096.124909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.124909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.724909 (E_RNA) where: Base-Base interactions energy: -659.805 where: short stacking energy: -290.929 Base-Backbone interact. energy: -1.765 local terms energy: -312.154743 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -61.413 flat angles C4'-P-C4' energy: -68.820 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -86.584 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1017.583088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.583088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.983088 (E_RNA) where: Base-Base interactions energy: -630.371 where: short stacking energy: -270.543 Base-Backbone interact. energy: -2.471 local terms energy: -264.141579 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -58.550 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -64.401 Dist. restrs. and SS energy: -120.600 (S_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: 154 Temperature: 1.000000 Total energy: -1022.652542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.652542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.452542 (E_RNA) where: Base-Base interactions energy: -637.300 where: short stacking energy: -284.673 Base-Backbone interact. energy: -0.116 local terms energy: -279.036248 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -64.915 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -81.154 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -952.451585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.451585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.051585 (E_RNA) where: Base-Base interactions energy: -565.297 where: short stacking energy: -245.786 Base-Backbone interact. energy: -0.712 local terms energy: -264.043020 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -919.223956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.223956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.623956 (E_RNA) where: Base-Base interactions energy: -541.843 where: short stacking energy: -254.532 Base-Backbone interact. energy: 2.887 local terms energy: -259.668065 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -64.124 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -58.881 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -836.236389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.236389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.636389 (E_RNA) where: Base-Base interactions energy: -480.838 where: short stacking energy: -221.241 Base-Backbone interact. energy: -0.196 local terms energy: -234.602734 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -53.921 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -759.706846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.706846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.106846 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -192.568 Base-Backbone interact. energy: -1.441 local terms energy: -222.910215 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -735.531294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.531294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.131294 (E_RNA) where: Base-Base interactions energy: -392.992 where: short stacking energy: -184.140 Base-Backbone interact. energy: 0.002 local terms energy: -220.141263 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -770.224869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.224869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.624869 (E_RNA) where: Base-Base interactions energy: -440.327 where: short stacking energy: -188.177 Base-Backbone interact. energy: 2.246 local terms energy: -211.543387 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -688.296836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.296836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.296836 (E_RNA) where: Base-Base interactions energy: -373.446 where: short stacking energy: -171.519 Base-Backbone interact. energy: 2.055 local terms energy: -199.906384 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1079.188164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.188164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.588164 (E_RNA) where: Base-Base interactions energy: -675.379 where: short stacking energy: -286.638 Base-Backbone interact. energy: -1.912 local terms energy: -281.296981 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -57.805 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -77.995 Dist. restrs. and SS energy: -120.600 (S_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: 155 Temperature: 0.950000 Total energy: -1032.124001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.124001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.924001 (E_RNA) where: Base-Base interactions energy: -630.109 where: short stacking energy: -282.728 Base-Backbone interact. energy: -0.647 local terms energy: -295.167953 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -59.766 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -86.049 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -983.949660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.949660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.349660 (E_RNA) where: Base-Base interactions energy: -607.649 where: short stacking energy: -262.402 Base-Backbone interact. energy: 0.104 local terms energy: -255.804039 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -64.316 Dist. restrs. and SS energy: -120.600 (S_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: 155 Temperature: 1.050000 Total energy: -923.329266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.329266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.529266 (E_RNA) where: Base-Base interactions energy: -540.184 where: short stacking energy: -234.454 Base-Backbone interact. energy: -0.021 local terms energy: -264.323954 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -59.986 Dist. restrs. and SS energy: -118.800 (S_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: 155 Temperature: 1.100000 Total energy: -935.237842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.237842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.637842 (E_RNA) where: Base-Base interactions energy: -591.352 where: short stacking energy: -242.945 Base-Backbone interact. energy: -0.658 local terms energy: -222.627486 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -871.506761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.506761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.106761 (E_RNA) where: Base-Base interactions energy: -516.315 where: short stacking energy: -227.552 Base-Backbone interact. energy: -0.479 local terms energy: -232.313252 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -760.385002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.385002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.385002 (E_RNA) where: Base-Base interactions energy: -420.922 where: short stacking energy: -198.515 Base-Backbone interact. energy: 1.003 local terms energy: -223.466484 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -780.813697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.813697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.213697 (E_RNA) where: Base-Base interactions energy: -450.671 where: short stacking energy: -185.175 Base-Backbone interact. energy: -1.328 local terms energy: -208.215109 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -700.177656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.177656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.577656 (E_RNA) where: Base-Base interactions energy: -371.143 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.826 local terms energy: -207.608112 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -713.454184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.454184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.254184 (E_RNA) where: Base-Base interactions energy: -398.172 where: short stacking energy: -181.760 Base-Backbone interact. energy: -0.885 local terms energy: -199.197535 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1096.532115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.532115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.132115 (E_RNA) where: Base-Base interactions energy: -689.425 where: short stacking energy: -302.003 Base-Backbone interact. energy: -1.149 local terms energy: -283.558399 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -61.399 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -77.305 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1031.783900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.783900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.383900 (E_RNA) where: Base-Base interactions energy: -627.542 where: short stacking energy: -276.828 Base-Backbone interact. energy: -0.781 local terms energy: -299.060837 where: bonds (distance) C4'-P energy: -61.404 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -85.941 Dist. restrs. and SS energy: -104.400 (S_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: 156 Temperature: 1.000000 Total energy: -984.070356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.070356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.470356 (E_RNA) where: Base-Base interactions energy: -589.380 where: short stacking energy: -276.001 Base-Backbone interact. energy: -0.120 local terms energy: -273.970581 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -60.136 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -72.186 Dist. restrs. and SS energy: -120.600 (S_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: 156 Temperature: 1.050000 Total energy: -949.445997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.445997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.445997 (E_RNA) where: Base-Base interactions energy: -569.942 where: short stacking energy: -254.428 Base-Backbone interact. energy: -0.522 local terms energy: -261.982027 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -65.168 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -935.962363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.962363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.562363 (E_RNA) where: Base-Base interactions energy: -571.669 where: short stacking energy: -240.664 Base-Backbone interact. energy: -2.539 local terms energy: -239.353767 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -63.286 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -863.596098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.596098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.196098 (E_RNA) where: Base-Base interactions energy: -507.342 where: short stacking energy: -234.288 Base-Backbone interact. energy: -0.640 local terms energy: -233.214034 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -826.811987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.811987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.011987 (E_RNA) where: Base-Base interactions energy: -472.820 where: short stacking energy: -201.741 Base-Backbone interact. energy: -1.230 local terms energy: -233.961706 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -740.788432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.788432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.188432 (E_RNA) where: Base-Base interactions energy: -389.346 where: short stacking energy: -180.095 Base-Backbone interact. energy: -1.412 local terms energy: -238.430272 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: -111.600 (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: 156 Temperature: 1.300000 Total energy: -700.032922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.032922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.232922 (E_RNA) where: Base-Base interactions energy: -404.517 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.521 local terms energy: -176.195354 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -695.129370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.129370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.129370 (E_RNA) where: Base-Base interactions energy: -386.377 where: short stacking energy: -166.932 Base-Backbone interact. energy: -1.630 local terms energy: -190.122387 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1066.597162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.597162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.797162 (E_RNA) where: Base-Base interactions energy: -675.858 where: short stacking energy: -282.557 Base-Backbone interact. energy: -2.263 local terms energy: -269.676843 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -70.535 Dist. restrs. and SS energy: -118.800 (S_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: 157 Temperature: 0.950000 Total energy: -1020.273739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.273739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.673739 (E_RNA) where: Base-Base interactions energy: -610.729 where: short stacking energy: -256.245 Base-Backbone interact. energy: -3.229 local terms energy: -285.716005 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -60.091 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -69.422 Dist. restrs. and SS energy: -120.600 (S_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: 157 Temperature: 1.000000 Total energy: -1023.927279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.927279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.727279 (E_RNA) where: Base-Base interactions energy: -635.608 where: short stacking energy: -277.981 Base-Backbone interact. energy: -1.444 local terms energy: -280.675240 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -80.533 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -968.416183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.416183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.816183 (E_RNA) where: Base-Base interactions energy: -585.464 where: short stacking energy: -259.285 Base-Backbone interact. energy: -2.061 local terms energy: -260.291605 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -62.526 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -925.736792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.736792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.936792 (E_RNA) where: Base-Base interactions energy: -566.810 where: short stacking energy: -255.923 Base-Backbone interact. energy: -0.021 local terms energy: -240.105530 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -829.270755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.270755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.470755 (E_RNA) where: Base-Base interactions energy: -468.864 where: short stacking energy: -197.539 Base-Backbone interact. energy: -2.095 local terms energy: -239.511316 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -61.052 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -830.964208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.964208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.364208 (E_RNA) where: Base-Base interactions energy: -468.926 where: short stacking energy: -201.308 Base-Backbone interact. energy: -1.445 local terms energy: -239.993361 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -738.879478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.879478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.079478 (E_RNA) where: Base-Base interactions energy: -410.144 where: short stacking energy: -179.524 Base-Backbone interact. energy: 2.689 local terms energy: -212.624203 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: -118.800 (S_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: 157 Temperature: 1.300000 Total energy: -712.363830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.363830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.563830 (E_RNA) where: Base-Base interactions energy: -398.496 where: short stacking energy: -184.350 Base-Backbone interact. energy: -0.745 local terms energy: -194.323390 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -698.386523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.386523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.786523 (E_RNA) where: Base-Base interactions energy: -390.424 where: short stacking energy: -186.675 Base-Backbone interact. energy: -1.084 local terms energy: -186.278951 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1060.493736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.493736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.093736 (E_RNA) where: Base-Base interactions energy: -659.629 where: short stacking energy: -289.716 Base-Backbone interact. energy: -0.569 local terms energy: -277.895852 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -75.723 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1033.179235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.179235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.779235 (E_RNA) where: Base-Base interactions energy: -629.294 where: short stacking energy: -275.668 Base-Backbone interact. energy: -0.418 local terms energy: -281.067737 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -73.966 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1034.147451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.147451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.747451 (E_RNA) where: Base-Base interactions energy: -643.333 where: short stacking energy: -303.231 Base-Backbone interact. energy: -1.142 local terms energy: -285.273011 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -62.848 flat angles P-C4'-P energy: -45.893 tors. eta vs tors. theta energy: -83.345 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -951.253802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.253802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.653802 (E_RNA) where: Base-Base interactions energy: -578.828 where: short stacking energy: -258.233 Base-Backbone interact. energy: 2.411 local terms energy: -254.237367 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -60.791 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -930.012357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.012357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.412357 (E_RNA) where: Base-Base interactions energy: -564.547 where: short stacking energy: -243.931 Base-Backbone interact. energy: 0.131 local terms energy: -244.996010 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -59.983 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -59.704 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -819.338795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.338795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.738795 (E_RNA) where: Base-Base interactions energy: -490.204 where: short stacking energy: -217.417 Base-Backbone interact. energy: -0.409 local terms energy: -208.125904 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -54.083 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -834.529668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.529668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.529668 (E_RNA) where: Base-Base interactions energy: -480.379 where: short stacking energy: -215.658 Base-Backbone interact. energy: 1.067 local terms energy: -238.217521 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -746.064239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.064239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.464239 (E_RNA) where: Base-Base interactions energy: -401.923 where: short stacking energy: -182.597 Base-Backbone interact. energy: -2.341 local terms energy: -221.200232 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -734.420414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.420414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.820414 (E_RNA) where: Base-Base interactions energy: -397.190 where: short stacking energy: -179.587 Base-Backbone interact. energy: -0.187 local terms energy: -216.443803 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -708.769764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.769764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.769764 (E_RNA) where: Base-Base interactions energy: -394.706 where: short stacking energy: -169.725 Base-Backbone interact. energy: -1.692 local terms energy: -195.371835 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1068.507715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.507715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.907715 (E_RNA) where: Base-Base interactions energy: -654.265 where: short stacking energy: -274.881 Base-Backbone interact. energy: -2.015 local terms energy: -291.627792 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -62.016 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -81.165 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1060.517524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.517524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.117524 (E_RNA) where: Base-Base interactions energy: -674.979 where: short stacking energy: -305.613 Base-Backbone interact. energy: -0.143 local terms energy: -280.996280 where: bonds (distance) C4'-P energy: -58.986 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -89.437 Dist. restrs. and SS energy: -104.400 (S_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: 159 Temperature: 1.000000 Total energy: -999.039281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.039281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.639281 (E_RNA) where: Base-Base interactions energy: -605.641 where: short stacking energy: -257.863 Base-Backbone interact. energy: -2.081 local terms energy: -268.917582 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -69.825 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -950.955481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.955481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.555481 (E_RNA) where: Base-Base interactions energy: -571.184 where: short stacking energy: -253.130 Base-Backbone interact. energy: -2.264 local terms energy: -255.106717 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -62.217 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -932.395595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.395595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.795595 (E_RNA) where: Base-Base interactions energy: -540.012 where: short stacking energy: -249.705 Base-Backbone interact. energy: -0.716 local terms energy: -271.066980 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -67.371 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -871.318900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.318900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.518900 (E_RNA) where: Base-Base interactions energy: -521.481 where: short stacking energy: -238.539 Base-Backbone interact. energy: -0.583 local terms energy: -230.455549 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -41.231 tors. eta vs tors. theta energy: -61.825 Dist. restrs. and SS energy: -118.800 (S_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: 159 Temperature: 1.200000 Total energy: -789.176026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.176026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.976026 (E_RNA) where: Base-Base interactions energy: -450.638 where: short stacking energy: -190.883 Base-Backbone interact. energy: -0.577 local terms energy: -222.760668 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -736.813127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.813127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.213127 (E_RNA) where: Base-Base interactions energy: -380.354 where: short stacking energy: -168.589 Base-Backbone interact. energy: -1.390 local terms energy: -234.469117 where: bonds (distance) C4'-P energy: -56.260 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: -120.600 (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: 159 Temperature: 1.300000 Total energy: -706.897347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.897347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.297347 (E_RNA) where: Base-Base interactions energy: -377.376 where: short stacking energy: -174.463 Base-Backbone interact. energy: -0.257 local terms energy: -208.665243 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -685.787603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.787603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.387603 (E_RNA) where: Base-Base interactions energy: -371.033 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.722 local terms energy: -191.632309 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1064.249847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.249847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.849847 (E_RNA) where: Base-Base interactions energy: -667.171 where: short stacking energy: -275.655 Base-Backbone interact. energy: -2.190 local terms energy: -272.488087 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -71.891 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1052.847117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.847117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.047117 (E_RNA) where: Base-Base interactions energy: -639.441 where: short stacking energy: -288.416 Base-Backbone interact. energy: -1.495 local terms energy: -311.111693 where: bonds (distance) C4'-P energy: -55.889 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -63.543 flat angles P-C4'-P energy: -46.163 tors. eta vs tors. theta energy: -90.038 Dist. restrs. and SS energy: -100.800 (S_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: 160 Temperature: 1.000000 Total energy: -984.049890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.049890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.449890 (E_RNA) where: Base-Base interactions energy: -592.611 where: short stacking energy: -266.653 Base-Backbone interact. energy: -1.086 local terms energy: -269.752143 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -69.519 Dist. restrs. and SS energy: -120.600 (S_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: 160 Temperature: 1.050000 Total energy: -997.690317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.690317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.090317 (E_RNA) where: Base-Base interactions energy: -606.745 where: short stacking energy: -272.568 Base-Backbone interact. energy: -0.570 local terms energy: -269.775480 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -68.889 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -947.435451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.435451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.835451 (E_RNA) where: Base-Base interactions energy: -550.212 where: short stacking energy: -256.474 Base-Backbone interact. energy: -2.127 local terms energy: -274.496247 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -64.505 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -72.126 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -882.680941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.680941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.280941 (E_RNA) where: Base-Base interactions energy: -499.456 where: short stacking energy: -235.754 Base-Backbone interact. energy: -1.346 local terms energy: -259.478327 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -62.882 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -821.289585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.289585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.689585 (E_RNA) where: Base-Base interactions energy: -459.962 where: short stacking energy: -211.594 Base-Backbone interact. energy: -0.099 local terms energy: -240.629135 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -54.823 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -745.568068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.568068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.968068 (E_RNA) where: Base-Base interactions energy: -404.108 where: short stacking energy: -187.183 Base-Backbone interact. energy: 3.039 local terms energy: -223.898440 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: -120.600 (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: 160 Temperature: 1.300000 Total energy: -716.786054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.786054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.386054 (E_RNA) where: Base-Base interactions energy: -393.650 where: short stacking energy: -172.760 Base-Backbone interact. energy: 0.058 local terms energy: -200.794532 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -680.417724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.417724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.017724 (E_RNA) where: Base-Base interactions energy: -359.678 where: short stacking energy: -153.183 Base-Backbone interact. energy: -1.122 local terms energy: -197.218031 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1087.517188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.517188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.117188 (E_RNA) where: Base-Base interactions energy: -668.977 where: short stacking energy: -280.329 Base-Backbone interact. energy: -3.176 local terms energy: -292.963594 where: bonds (distance) C4'-P energy: -54.661 bonds (distance) P-C4' energy: -64.420 flat angles C4'-P-C4' energy: -64.409 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -73.396 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1051.856458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.856458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.456458 (E_RNA) where: Base-Base interactions energy: -653.241 where: short stacking energy: -301.054 Base-Backbone interact. energy: -0.465 local terms energy: -293.750610 where: bonds (distance) C4'-P energy: -58.635 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -81.558 Dist. restrs. and SS energy: -104.400 (S_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: 161 Temperature: 1.000000 Total energy: -977.227917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.227917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.827917 (E_RNA) where: Base-Base interactions energy: -578.546 where: short stacking energy: -254.760 Base-Backbone interact. energy: 1.807 local terms energy: -278.088111 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -61.647 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -67.911 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -988.321674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.321674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.921674 (E_RNA) where: Base-Base interactions energy: -607.759 where: short stacking energy: -274.121 Base-Backbone interact. energy: -0.075 local terms energy: -258.087873 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -73.772 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -931.822907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.822907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.022907 (E_RNA) where: Base-Base interactions energy: -562.077 where: short stacking energy: -255.505 Base-Backbone interact. energy: -0.411 local terms energy: -250.535111 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -70.594 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -840.214357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.214357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.614357 (E_RNA) where: Base-Base interactions energy: -476.449 where: short stacking energy: -199.815 Base-Backbone interact. energy: -4.171 local terms energy: -238.994535 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -830.252181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.252181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.452181 (E_RNA) where: Base-Base interactions energy: -479.919 where: short stacking energy: -198.983 Base-Backbone interact. energy: -2.527 local terms energy: -229.006373 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -737.920717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.920717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.520717 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -188.722 Base-Backbone interact. energy: -1.827 local terms energy: -198.082468 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -713.420068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.420068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.620068 (E_RNA) where: Base-Base interactions energy: -390.805 where: short stacking energy: -167.779 Base-Backbone interact. energy: -1.861 local terms energy: -201.954690 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -714.043281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.043281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843281 (E_RNA) where: Base-Base interactions energy: -371.123 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.535 local terms energy: -227.185515 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1091.587337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.587337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.987337 (E_RNA) where: Base-Base interactions energy: -672.520 where: short stacking energy: -287.410 Base-Backbone interact. energy: -2.164 local terms energy: -296.302829 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -74.563 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1039.022494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.022494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.422494 (E_RNA) where: Base-Base interactions energy: -658.388 where: short stacking energy: -289.929 Base-Backbone interact. energy: -0.623 local terms energy: -277.411103 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -78.826 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -997.104127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.104127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.504127 (E_RNA) where: Base-Base interactions energy: -598.825 where: short stacking energy: -258.999 Base-Backbone interact. energy: -1.063 local terms energy: -276.615353 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -60.384 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -66.330 Dist. restrs. and SS energy: -120.600 (S_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: 162 Temperature: 1.050000 Total energy: -951.637695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.637695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.237695 (E_RNA) where: Base-Base interactions energy: -568.091 where: short stacking energy: -250.594 Base-Backbone interact. energy: -1.504 local terms energy: -259.643077 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -60.903 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -66.678 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -925.307611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.307611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.507611 (E_RNA) where: Base-Base interactions energy: -540.296 where: short stacking energy: -243.075 Base-Backbone interact. energy: -0.214 local terms energy: -265.997064 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -74.253 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -802.259217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.259217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.659217 (E_RNA) where: Base-Base interactions energy: -473.342 where: short stacking energy: -203.539 Base-Backbone interact. energy: 0.214 local terms energy: -208.531285 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -789.607235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.607235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.007235 (E_RNA) where: Base-Base interactions energy: -447.127 where: short stacking energy: -211.324 Base-Backbone interact. energy: 0.103 local terms energy: -221.983288 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -56.478 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -797.557129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.557129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.757129 (E_RNA) where: Base-Base interactions energy: -478.372 where: short stacking energy: -198.171 Base-Backbone interact. energy: -1.003 local terms energy: -199.382407 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -714.781107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.781107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.581107 (E_RNA) where: Base-Base interactions energy: -391.880 where: short stacking energy: -173.350 Base-Backbone interact. energy: -1.917 local terms energy: -205.783298 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: -115.200 (S_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: 162 Temperature: 1.350000 Total energy: -693.361209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.361209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.561209 (E_RNA) where: Base-Base interactions energy: -384.307 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.396 local terms energy: -189.857793 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1101.441598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.441598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.041598 (E_RNA) where: Base-Base interactions energy: -680.695 where: short stacking energy: -300.624 Base-Backbone interact. energy: -2.946 local terms energy: -295.400712 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -65.195 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -84.830 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1035.921829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.921829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.321829 (E_RNA) where: Base-Base interactions energy: -643.209 where: short stacking energy: -286.015 Base-Backbone interact. energy: -1.654 local terms energy: -288.459178 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -60.162 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -82.203 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1002.889710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.889710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.289710 (E_RNA) where: Base-Base interactions energy: -612.002 where: short stacking energy: -262.324 Base-Backbone interact. energy: -1.066 local terms energy: -269.221941 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -70.944 Dist. restrs. and SS energy: -120.600 (S_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: 163 Temperature: 1.050000 Total energy: -964.121328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.121328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.321328 (E_RNA) where: Base-Base interactions energy: -568.850 where: short stacking energy: -273.217 Base-Backbone interact. energy: -1.721 local terms energy: -274.750077 where: bonds (distance) C4'-P energy: -58.587 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -71.673 Dist. restrs. and SS energy: -118.800 (S_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: 163 Temperature: 1.100000 Total energy: -927.161134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.161134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.761134 (E_RNA) where: Base-Base interactions energy: -549.291 where: short stacking energy: -255.742 Base-Backbone interact. energy: -0.290 local terms energy: -255.180050 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -68.561 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -804.664907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.664907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.864907 (E_RNA) where: Base-Base interactions energy: -449.811 where: short stacking energy: -204.615 Base-Backbone interact. energy: -2.086 local terms energy: -233.967001 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -746.164793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.164793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.564793 (E_RNA) where: Base-Base interactions energy: -413.476 where: short stacking energy: -187.803 Base-Backbone interact. energy: -1.394 local terms energy: -210.695111 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -735.453986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.453986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.653986 (E_RNA) where: Base-Base interactions energy: -398.817 where: short stacking energy: -179.781 Base-Backbone interact. energy: -0.245 local terms energy: -217.592371 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -758.643096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.643096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.643096 (E_RNA) where: Base-Base interactions energy: -443.871 where: short stacking energy: -194.981 Base-Backbone interact. energy: -1.623 local terms energy: -205.149610 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: -108.000 (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: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -689.087862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.087862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287862 (E_RNA) where: Base-Base interactions energy: -400.160 where: short stacking energy: -188.163 Base-Backbone interact. energy: -0.071 local terms energy: -179.057056 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1110.515891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.515891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.515891 (E_RNA) where: Base-Base interactions energy: -685.481 where: short stacking energy: -302.846 Base-Backbone interact. energy: -1.814 local terms energy: -306.220188 where: bonds (distance) C4'-P energy: -58.092 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -45.045 tors. eta vs tors. theta energy: -84.877 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1069.955929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.955929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.355929 (E_RNA) where: Base-Base interactions energy: -677.307 where: short stacking energy: -301.887 Base-Backbone interact. energy: 0.165 local terms energy: -290.214168 where: bonds (distance) C4'-P energy: -53.231 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -84.915 Dist. restrs. and SS energy: -102.600 (S_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: 164 Temperature: 1.000000 Total energy: -1020.385271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.385271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.985271 (E_RNA) where: Base-Base interactions energy: -621.416 where: short stacking energy: -260.846 Base-Backbone interact. energy: -0.457 local terms energy: -276.111781 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -73.813 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -955.460651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.460651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.260651 (E_RNA) where: Base-Base interactions energy: -586.944 where: short stacking energy: -245.622 Base-Backbone interact. energy: -0.468 local terms energy: -252.848651 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -59.068 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -920.441022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.441022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.041022 (E_RNA) where: Base-Base interactions energy: -550.653 where: short stacking energy: -239.900 Base-Backbone interact. energy: -3.129 local terms energy: -244.259180 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -807.152351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.152351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.752351 (E_RNA) where: Base-Base interactions energy: -469.886 where: short stacking energy: -196.802 Base-Backbone interact. energy: -0.645 local terms energy: -214.221189 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -745.871518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.871518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.071518 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -194.603 Base-Backbone interact. energy: -1.636 local terms energy: -202.812791 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -746.681122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.681122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.081122 (E_RNA) where: Base-Base interactions energy: -413.017 where: short stacking energy: -178.402 Base-Backbone interact. energy: -0.863 local terms energy: -212.200985 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -745.493755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.493755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.093755 (E_RNA) where: Base-Base interactions energy: -417.295 where: short stacking energy: -192.226 Base-Backbone interact. energy: -0.155 local terms energy: -205.644070 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -688.693331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.693331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.493331 (E_RNA) where: Base-Base interactions energy: -385.018 where: short stacking energy: -161.330 Base-Backbone interact. energy: 5.073 local terms energy: -193.547660 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1085.686054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.686054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.286054 (E_RNA) where: Base-Base interactions energy: -669.954 where: short stacking energy: -289.038 Base-Backbone interact. energy: -1.159 local terms energy: -292.172709 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -80.089 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1046.233363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.233363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.633363 (E_RNA) where: Base-Base interactions energy: -660.546 where: short stacking energy: -296.090 Base-Backbone interact. energy: 0.348 local terms energy: -283.435315 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -86.106 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1020.685739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.685739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.885739 (E_RNA) where: Base-Base interactions energy: -639.605 where: short stacking energy: -262.346 Base-Backbone interact. energy: -2.117 local terms energy: -260.163913 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -59.337 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -62.549 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -944.868467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.868467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.468467 (E_RNA) where: Base-Base interactions energy: -555.113 where: short stacking energy: -237.368 Base-Backbone interact. energy: -0.961 local terms energy: -266.394179 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -63.901 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -62.184 Dist. restrs. and SS energy: -122.400 (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: 165 Temperature: 1.100000 Total energy: -915.297305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.297305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.697305 (E_RNA) where: Base-Base interactions energy: -549.590 where: short stacking energy: -252.224 Base-Backbone interact. energy: -1.782 local terms energy: -243.325558 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -59.603 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -830.622252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.622252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.222252 (E_RNA) where: Base-Base interactions energy: -479.475 where: short stacking energy: -215.403 Base-Backbone interact. energy: -1.498 local terms energy: -227.249161 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -766.377508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.377508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.777508 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -185.438 Base-Backbone interact. energy: -0.419 local terms energy: -208.130505 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -723.938003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.938003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.138003 (E_RNA) where: Base-Base interactions energy: -392.734 where: short stacking energy: -150.610 Base-Backbone interact. energy: 0.451 local terms energy: -212.855222 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -702.426733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.426733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.026733 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -171.144 Base-Backbone interact. energy: -1.134 local terms energy: -194.737011 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -733.987837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.987837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.587837 (E_RNA) where: Base-Base interactions energy: -392.617 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.791 local terms energy: -218.179616 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1106.198650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.198650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.798650 (E_RNA) where: Base-Base interactions energy: -682.203 where: short stacking energy: -297.665 Base-Backbone interact. energy: -0.948 local terms energy: -300.646973 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -61.158 flat angles P-C4'-P energy: -50.055 tors. eta vs tors. theta energy: -84.376 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1047.398207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.398207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.798207 (E_RNA) where: Base-Base interactions energy: -649.831 where: short stacking energy: -289.726 Base-Backbone interact. energy: 0.470 local terms energy: -295.437003 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -60.647 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -78.922 Dist. restrs. and SS energy: -102.600 (S_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: 166 Temperature: 1.000000 Total energy: -1011.132490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.132490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.532490 (E_RNA) where: Base-Base interactions energy: -613.400 where: short stacking energy: -263.872 Base-Backbone interact. energy: -1.533 local terms energy: -275.599424 where: bonds (distance) C4'-P energy: -55.220 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -71.340 Dist. restrs. and SS energy: -120.600 (S_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: 166 Temperature: 1.050000 Total energy: -939.892897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.892897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.292897 (E_RNA) where: Base-Base interactions energy: -556.901 where: short stacking energy: -235.811 Base-Backbone interact. energy: -1.152 local terms energy: -261.240354 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -65.851 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -939.178230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.178230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.778230 (E_RNA) where: Base-Base interactions energy: -538.256 where: short stacking energy: -240.320 Base-Backbone interact. energy: 1.084 local terms energy: -279.606448 where: bonds (distance) C4'-P energy: -61.323 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -63.239 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -855.370691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.370691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.370691 (E_RNA) where: Base-Base interactions energy: -497.099 where: short stacking energy: -225.023 Base-Backbone interact. energy: -2.921 local terms energy: -238.350498 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -54.713 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -777.470247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.470247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.270247 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -199.632 Base-Backbone interact. energy: 0.305 local terms energy: -235.394780 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -812.761014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.761014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.961014 (E_RNA) where: Base-Base interactions energy: -475.505 where: short stacking energy: -228.653 Base-Backbone interact. energy: -1.399 local terms energy: -217.057164 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: -118.800 (S_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: 166 Temperature: 1.300000 Total energy: -701.457866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.457866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.857866 (E_RNA) where: Base-Base interactions energy: -393.699 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.770 local terms energy: -186.388499 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -708.869610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.869610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.269610 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -181.412 Base-Backbone interact. energy: -3.200 local terms energy: -200.609479 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1083.331509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.331509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.731509 (E_RNA) where: Base-Base interactions energy: -668.420 where: short stacking energy: -282.002 Base-Backbone interact. energy: -2.955 local terms energy: -291.356150 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -56.484 flat angles C4'-P-C4' energy: -61.016 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -79.072 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1058.785860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.785860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.185860 (E_RNA) where: Base-Base interactions energy: -653.974 where: short stacking energy: -296.051 Base-Backbone interact. energy: -0.613 local terms energy: -301.598738 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -64.379 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -90.792 Dist. restrs. and SS energy: -102.600 (S_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: 167 Temperature: 1.000000 Total energy: -1003.515611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.515611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.115611 (E_RNA) where: Base-Base interactions energy: -608.589 where: short stacking energy: -262.222 Base-Backbone interact. energy: 0.316 local terms energy: -272.841761 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -58.777 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -72.560 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -945.435779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.435779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.835779 (E_RNA) where: Base-Base interactions energy: -556.595 where: short stacking energy: -242.832 Base-Backbone interact. energy: -1.188 local terms energy: -267.053168 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -56.214 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -911.302758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.302758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.902758 (E_RNA) where: Base-Base interactions energy: -546.048 where: short stacking energy: -261.815 Base-Backbone interact. energy: -0.513 local terms energy: -242.341412 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -69.352 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -825.669116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.669116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.269116 (E_RNA) where: Base-Base interactions energy: -475.964 where: short stacking energy: -207.960 Base-Backbone interact. energy: -2.317 local terms energy: -224.988115 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -789.822391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.822391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.422391 (E_RNA) where: Base-Base interactions energy: -450.084 where: short stacking energy: -195.991 Base-Backbone interact. energy: -0.189 local terms energy: -217.149167 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -790.456894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.456894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.656894 (E_RNA) where: Base-Base interactions energy: -468.361 where: short stacking energy: -207.135 Base-Backbone interact. energy: 0.096 local terms energy: -203.391947 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: -118.800 (S_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: 167 Temperature: 1.300000 Total energy: -699.883356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.883356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.683356 (E_RNA) where: Base-Base interactions energy: -365.531 where: short stacking energy: -150.989 Base-Backbone interact. energy: -0.474 local terms energy: -218.678386 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -702.967866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.967866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.367866 (E_RNA) where: Base-Base interactions energy: -386.031 where: short stacking energy: -175.153 Base-Backbone interact. energy: 0.628 local terms energy: -196.964816 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1094.051292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.051292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.651292 (E_RNA) where: Base-Base interactions energy: -677.740 where: short stacking energy: -300.234 Base-Backbone interact. energy: -0.595 local terms energy: -293.316226 where: bonds (distance) C4'-P energy: -53.889 bonds (distance) P-C4' energy: -54.206 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -83.469 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1064.732979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.732979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.132979 (E_RNA) where: Base-Base interactions energy: -656.024 where: short stacking energy: -307.171 Base-Backbone interact. energy: -0.771 local terms energy: -305.337704 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -66.468 flat angles P-C4'-P energy: -49.989 tors. eta vs tors. theta energy: -91.004 Dist. restrs. and SS energy: -102.600 (S_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: 168 Temperature: 1.000000 Total energy: -1002.983077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.983077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.583077 (E_RNA) where: Base-Base interactions energy: -609.360 where: short stacking energy: -264.787 Base-Backbone interact. energy: -3.245 local terms energy: -267.978345 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -73.252 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -944.487165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.487165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.087165 (E_RNA) where: Base-Base interactions energy: -557.726 where: short stacking energy: -238.313 Base-Backbone interact. energy: 2.180 local terms energy: -266.541337 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -65.883 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -68.532 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -924.902855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.902855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.502855 (E_RNA) where: Base-Base interactions energy: -547.022 where: short stacking energy: -243.856 Base-Backbone interact. energy: -0.292 local terms energy: -255.189347 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -68.229 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -832.900419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.900419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.300419 (E_RNA) where: Base-Base interactions energy: -475.559 where: short stacking energy: -204.830 Base-Backbone interact. energy: -1.592 local terms energy: -235.148720 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -807.999478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.999478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.399478 (E_RNA) where: Base-Base interactions energy: -466.748 where: short stacking energy: -218.317 Base-Backbone interact. energy: -1.610 local terms energy: -219.041300 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -785.811592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.811592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.411592 (E_RNA) where: Base-Base interactions energy: -464.700 where: short stacking energy: -224.490 Base-Backbone interact. energy: -0.669 local terms energy: -198.042578 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -728.706550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.706550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.106550 (E_RNA) where: Base-Base interactions energy: -394.595 where: short stacking energy: -181.599 Base-Backbone interact. energy: -0.854 local terms energy: -212.657795 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -55.913 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -705.164891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.164891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.564891 (E_RNA) where: Base-Base interactions energy: -380.652 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.714 local terms energy: -203.199438 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1101.998181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.998181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.598181 (E_RNA) where: Base-Base interactions energy: -675.704 where: short stacking energy: -295.987 Base-Backbone interact. energy: -3.329 local terms energy: -300.565911 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -59.119 flat angles C4'-P-C4' energy: -59.896 flat angles P-C4'-P energy: -48.973 tors. eta vs tors. theta energy: -81.726 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1058.451034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.451034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.651034 (E_RNA) where: Base-Base interactions energy: -664.001 where: short stacking energy: -290.139 Base-Backbone interact. energy: 1.048 local terms energy: -294.697631 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -84.456 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1018.290622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.290622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.890622 (E_RNA) where: Base-Base interactions energy: -614.348 where: short stacking energy: -281.449 Base-Backbone interact. energy: -2.404 local terms energy: -279.138596 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -72.655 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -946.511444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.511444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.111444 (E_RNA) where: Base-Base interactions energy: -579.194 where: short stacking energy: -268.907 Base-Backbone interact. energy: -0.885 local terms energy: -244.032613 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -61.671 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -931.144353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.144353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.544353 (E_RNA) where: Base-Base interactions energy: -555.064 where: short stacking energy: -253.143 Base-Backbone interact. energy: 0.525 local terms energy: -256.005149 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -58.173 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -69.726 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -846.862251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.862251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.262251 (E_RNA) where: Base-Base interactions energy: -467.481 where: short stacking energy: -224.013 Base-Backbone interact. energy: -1.732 local terms energy: -257.049015 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -63.175 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -799.580313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.580313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.580313 (E_RNA) where: Base-Base interactions energy: -457.048 where: short stacking energy: -198.532 Base-Backbone interact. energy: -1.908 local terms energy: -223.623781 where: bonds (distance) C4'-P energy: -56.306 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: -117.000 (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: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -749.855732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.855732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.255732 (E_RNA) where: Base-Base interactions energy: -432.761 where: short stacking energy: -184.743 Base-Backbone interact. energy: -2.354 local terms energy: -203.139857 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: -111.600 (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: 169 Temperature: 1.300000 Total energy: -718.283447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.283447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.683447 (E_RNA) where: Base-Base interactions energy: -385.665 where: short stacking energy: -174.240 Base-Backbone interact. energy: -1.372 local terms energy: -210.647040 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -710.322429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.322429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.122429 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -185.376 Base-Backbone interact. energy: 0.340 local terms energy: -192.437449 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1096.709967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.709967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.909967 (E_RNA) where: Base-Base interactions energy: -691.789 where: short stacking energy: -300.605 Base-Backbone interact. energy: -1.924 local terms energy: -284.197335 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -65.797 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -79.580 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1066.855029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.855029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.455029 (E_RNA) where: Base-Base interactions energy: -670.919 where: short stacking energy: -296.465 Base-Backbone interact. energy: -1.345 local terms energy: -290.191287 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -59.790 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -82.575 Dist. restrs. and SS energy: -104.400 (S_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: 170 Temperature: 1.000000 Total energy: -965.479433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.479433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.879433 (E_RNA) where: Base-Base interactions energy: -582.751 where: short stacking energy: -261.561 Base-Backbone interact. energy: -0.046 local terms energy: -262.083324 where: bonds (distance) C4'-P energy: -54.475 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -61.606 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -993.454373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.454373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.054373 (E_RNA) where: Base-Base interactions energy: -604.217 where: short stacking energy: -278.832 Base-Backbone interact. energy: -2.917 local terms energy: -263.920136 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -73.867 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -923.373470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.373470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.573470 (E_RNA) where: Base-Base interactions energy: -549.942 where: short stacking energy: -250.307 Base-Backbone interact. energy: 0.013 local terms energy: -254.644193 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -64.304 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -800.722164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.722164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.322164 (E_RNA) where: Base-Base interactions energy: -456.368 where: short stacking energy: -204.774 Base-Backbone interact. energy: 0.400 local terms energy: -222.354445 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -790.478975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.478975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.078975 (E_RNA) where: Base-Base interactions energy: -453.825 where: short stacking energy: -189.700 Base-Backbone interact. energy: -1.709 local terms energy: -212.545735 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -725.290189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.290189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.690189 (E_RNA) where: Base-Base interactions energy: -407.510 where: short stacking energy: -178.072 Base-Backbone interact. energy: -0.977 local terms energy: -196.203108 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: -120.600 (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: 170 Temperature: 1.300000 Total energy: -740.607453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.607453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.807453 (E_RNA) where: Base-Base interactions energy: -402.025 where: short stacking energy: -185.553 Base-Backbone interact. energy: -2.110 local terms energy: -217.672756 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -685.357777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.357777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.557777 (E_RNA) where: Base-Base interactions energy: -370.990 where: short stacking energy: -153.351 Base-Backbone interact. energy: -1.136 local terms energy: -194.431781 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1114.811618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.811618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.411618 (E_RNA) where: Base-Base interactions energy: -685.528 where: short stacking energy: -304.992 Base-Backbone interact. energy: -2.764 local terms energy: -304.119198 where: bonds (distance) C4'-P energy: -59.619 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -82.290 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1058.625410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.625410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.225410 (E_RNA) where: Base-Base interactions energy: -660.555 where: short stacking energy: -307.438 Base-Backbone interact. energy: -0.542 local terms energy: -293.128197 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -61.298 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -85.773 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -966.040514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.040514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.440514 (E_RNA) where: Base-Base interactions energy: -572.924 where: short stacking energy: -251.417 Base-Backbone interact. energy: -2.212 local terms energy: -270.305284 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -64.880 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -965.722367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.722367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.122367 (E_RNA) where: Base-Base interactions energy: -585.716 where: short stacking energy: -264.815 Base-Backbone interact. energy: -1.433 local terms energy: -257.973321 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -61.376 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -925.915126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.915126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.315126 (E_RNA) where: Base-Base interactions energy: -551.344 where: short stacking energy: -249.615 Base-Backbone interact. energy: -0.718 local terms energy: -253.252840 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -67.112 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -859.337465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.337465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.537465 (E_RNA) where: Base-Base interactions energy: -502.833 where: short stacking energy: -207.165 Base-Backbone interact. energy: -0.582 local terms energy: -237.122727 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -53.831 Dist. restrs. and SS energy: -118.800 (S_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: 171 Temperature: 1.200000 Total energy: -807.172415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.172415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.572415 (E_RNA) where: Base-Base interactions energy: -470.634 where: short stacking energy: -214.460 Base-Backbone interact. energy: 6.081 local terms energy: -222.020027 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -748.412653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.412653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.012653 (E_RNA) where: Base-Base interactions energy: -404.979 where: short stacking energy: -179.680 Base-Backbone interact. energy: 1.973 local terms energy: -223.006828 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -699.256005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.256005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.856005 (E_RNA) where: Base-Base interactions energy: -392.150 where: short stacking energy: -174.213 Base-Backbone interact. energy: 0.083 local terms energy: -184.788584 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -703.867221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.867221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.467221 (E_RNA) where: Base-Base interactions energy: -378.709 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.496 local terms energy: -211.262529 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1113.845839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.845839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.445839 (E_RNA) where: Base-Base interactions energy: -691.085 where: short stacking energy: -300.175 Base-Backbone interact. energy: -3.636 local terms energy: -296.724566 where: bonds (distance) C4'-P energy: -58.248 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -60.974 flat angles P-C4'-P energy: -43.075 tors. eta vs tors. theta energy: -80.100 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1067.709237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.709237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.309237 (E_RNA) where: Base-Base interactions energy: -662.024 where: short stacking energy: -306.256 Base-Backbone interact. energy: -0.714 local terms energy: -300.570957 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -48.628 tors. eta vs tors. theta energy: -86.079 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -983.383317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.383317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.783317 (E_RNA) where: Base-Base interactions energy: -603.145 where: short stacking energy: -270.870 Base-Backbone interact. energy: 0.624 local terms energy: -260.262451 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -55.630 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -67.575 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -988.274837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.274837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.874837 (E_RNA) where: Base-Base interactions energy: -597.568 where: short stacking energy: -258.826 Base-Backbone interact. energy: -1.555 local terms energy: -266.751823 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -65.468 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -930.047166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.047166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.647166 (E_RNA) where: Base-Base interactions energy: -547.878 where: short stacking energy: -258.058 Base-Backbone interact. energy: -0.088 local terms energy: -259.681525 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -56.903 flat angles C4'-P-C4' energy: -63.780 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -65.798 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -863.200983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.200983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.600983 (E_RNA) where: Base-Base interactions energy: -494.969 where: short stacking energy: -221.424 Base-Backbone interact. energy: -1.384 local terms energy: -246.247628 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -59.696 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -54.774 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -770.501566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.501566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.701566 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -222.791 Base-Backbone interact. energy: -0.458 local terms energy: -216.042815 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -53.671 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -722.217970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.217970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.417970 (E_RNA) where: Base-Base interactions energy: -400.819 where: short stacking energy: -190.117 Base-Backbone interact. energy: 0.577 local terms energy: -203.175136 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: -118.800 (S_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: 172 Temperature: 1.300000 Total energy: -689.529345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.529345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.729345 (E_RNA) where: Base-Base interactions energy: -378.934 where: short stacking energy: -145.293 Base-Backbone interact. energy: -1.159 local terms energy: -190.635990 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -715.324113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.324113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.924113 (E_RNA) where: Base-Base interactions energy: -386.281 where: short stacking energy: -180.100 Base-Backbone interact. energy: 0.375 local terms energy: -207.018107 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1094.727595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.727595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.127595 (E_RNA) where: Base-Base interactions energy: -671.010 where: short stacking energy: -280.134 Base-Backbone interact. energy: -0.485 local terms energy: -302.632148 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -62.134 flat angles C4'-P-C4' energy: -64.387 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -81.911 Dist. restrs. and SS energy: -120.600 (S_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: 173 Temperature: 0.950000 Total energy: -1059.621778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.621778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.421778 (E_RNA) where: Base-Base interactions energy: -651.244 where: short stacking energy: -281.468 Base-Backbone interact. energy: -1.746 local terms energy: -300.431826 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -64.870 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -91.366 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -983.893795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.893795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.293795 (E_RNA) where: Base-Base interactions energy: -599.659 where: short stacking energy: -273.187 Base-Backbone interact. energy: -0.623 local terms energy: -263.011267 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -71.423 Dist. restrs. and SS energy: -120.600 (S_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: 173 Temperature: 1.050000 Total energy: -964.884432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.884432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.284432 (E_RNA) where: Base-Base interactions energy: -575.064 where: short stacking energy: -263.763 Base-Backbone interact. energy: 0.487 local terms energy: -269.707877 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -71.393 Dist. restrs. and SS energy: -120.600 (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: 173 Temperature: 1.100000 Total energy: -957.150631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.150631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.550631 (E_RNA) where: Base-Base interactions energy: -590.783 where: short stacking energy: -238.696 Base-Backbone interact. energy: 0.075 local terms energy: -245.842942 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -66.815 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -833.808182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.808182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.808182 (E_RNA) where: Base-Base interactions energy: -479.399 where: short stacking energy: -211.045 Base-Backbone interact. energy: -0.977 local terms energy: -236.431746 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -57.336 Dist. restrs. and SS energy: -117.000 (S_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: 173 Temperature: 1.200000 Total energy: -778.975019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.975019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.575019 (E_RNA) where: Base-Base interactions energy: -440.704 where: short stacking energy: -189.407 Base-Backbone interact. energy: -1.867 local terms energy: -214.003886 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -734.440788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.440788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.640788 (E_RNA) where: Base-Base interactions energy: -407.325 where: short stacking energy: -182.350 Base-Backbone interact. energy: 1.176 local terms energy: -209.492063 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: -118.800 (S_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: 173 Temperature: 1.300000 Total energy: -701.871228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.871228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.471228 (E_RNA) where: Base-Base interactions energy: -384.378 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.562 local terms energy: -203.531297 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -696.625730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.625730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.825730 (E_RNA) where: Base-Base interactions energy: -397.444 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.788 local terms energy: -179.593677 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1103.177397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.177397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.577397 (E_RNA) where: Base-Base interactions energy: -671.476 where: short stacking energy: -296.419 Base-Backbone interact. energy: -2.289 local terms energy: -308.813132 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -64.779 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -90.704 Dist. restrs. and SS energy: -120.600 (S_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: 174 Temperature: 0.950000 Total energy: -1047.601451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.601451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.001451 (E_RNA) where: Base-Base interactions energy: -661.927 where: short stacking energy: -296.406 Base-Backbone interact. energy: -2.786 local terms energy: -280.289094 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -61.417 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -86.562 Dist. restrs. and SS energy: -102.600 (S_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: 174 Temperature: 1.000000 Total energy: -984.439462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.439462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.839462 (E_RNA) where: Base-Base interactions energy: -577.712 where: short stacking energy: -248.972 Base-Backbone interact. energy: -2.425 local terms energy: -283.702349 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: -120.600 (S_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: 174 Temperature: 1.050000 Total energy: -963.269936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.269936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.869936 (E_RNA) where: Base-Base interactions energy: -580.510 where: short stacking energy: -265.926 Base-Backbone interact. energy: -0.576 local terms energy: -259.783320 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -958.167769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.167769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.567769 (E_RNA) where: Base-Base interactions energy: -575.829 where: short stacking energy: -244.163 Base-Backbone interact. energy: -0.667 local terms energy: -261.071379 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -58.667 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -60.036 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -860.060716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.060716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.660716 (E_RNA) where: Base-Base interactions energy: -503.276 where: short stacking energy: -190.110 Base-Backbone interact. energy: -2.502 local terms energy: -231.883241 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -748.355247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.355247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.555247 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -187.871 Base-Backbone interact. energy: -0.307 local terms energy: -218.104600 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -736.136922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.136922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.336922 (E_RNA) where: Base-Base interactions energy: -409.140 where: short stacking energy: -184.350 Base-Backbone interact. energy: -3.266 local terms energy: -204.930974 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: -118.800 (S_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: 174 Temperature: 1.300000 Total energy: -706.413781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.413781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.413781 (E_RNA) where: Base-Base interactions energy: -366.864 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.199 local terms energy: -222.350301 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -695.324506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.324506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.724506 (E_RNA) where: Base-Base interactions energy: -390.367 where: short stacking energy: -175.618 Base-Backbone interact. energy: 0.534 local terms energy: -184.891163 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1105.970655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.970655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.370655 (E_RNA) where: Base-Base interactions energy: -686.552 where: short stacking energy: -295.913 Base-Backbone interact. energy: -0.872 local terms energy: -297.947533 where: bonds (distance) C4'-P energy: -56.074 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -64.443 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -86.051 Dist. restrs. and SS energy: -120.600 (S_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: 175 Temperature: 0.950000 Total energy: -989.374543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.374543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.974543 (E_RNA) where: Base-Base interactions energy: -587.432 where: short stacking energy: -267.144 Base-Backbone interact. energy: -2.032 local terms energy: -277.510655 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: -122.400 (S_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: 175 Temperature: 1.000000 Total energy: -1035.411643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.411643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.811643 (E_RNA) where: Base-Base interactions energy: -643.209 where: short stacking energy: -268.687 Base-Backbone interact. energy: -0.938 local terms energy: -288.664319 where: bonds (distance) C4'-P energy: -56.781 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -59.377 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -81.124 Dist. restrs. and SS energy: -102.600 (S_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: 175 Temperature: 1.050000 Total energy: -938.250056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.250056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.850056 (E_RNA) where: Base-Base interactions energy: -566.724 where: short stacking energy: -244.299 Base-Backbone interact. energy: -0.364 local terms energy: -248.762336 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -62.495 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -962.086017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.086017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.486017 (E_RNA) where: Base-Base interactions energy: -601.082 where: short stacking energy: -267.814 Base-Backbone interact. energy: 6.640 local terms energy: -247.043851 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -65.655 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -780.138025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.138025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.138025 (E_RNA) where: Base-Base interactions energy: -428.950 where: short stacking energy: -203.126 Base-Backbone interact. energy: -1.251 local terms energy: -232.937326 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: -117.000 (S_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: 175 Temperature: 1.200000 Total energy: -814.288356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.288356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.688356 (E_RNA) where: Base-Base interactions energy: -484.629 where: short stacking energy: -214.142 Base-Backbone interact. energy: -1.667 local terms energy: -207.392568 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -751.381869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.381869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.381869 (E_RNA) where: Base-Base interactions energy: -422.364 where: short stacking energy: -193.036 Base-Backbone interact. energy: 0.280 local terms energy: -212.297369 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: -117.000 (S_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: 175 Temperature: 1.300000 Total energy: -711.265303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.265303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.465303 (E_RNA) where: Base-Base interactions energy: -394.746 where: short stacking energy: -180.001 Base-Backbone interact. energy: -2.003 local terms energy: -195.716617 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -689.893103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.893103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493103 (E_RNA) where: Base-Base interactions energy: -373.328 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.706 local terms energy: -193.459291 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -24.437 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1100.561042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.561042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.161042 (E_RNA) where: Base-Base interactions energy: -686.644 where: short stacking energy: -297.489 Base-Backbone interact. energy: -1.609 local terms energy: -289.908176 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -60.665 flat angles C4'-P-C4' energy: -65.171 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -81.562 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -997.632837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.632837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.232837 (E_RNA) where: Base-Base interactions energy: -591.675 where: short stacking energy: -272.854 Base-Backbone interact. energy: -2.008 local terms energy: -281.549725 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -59.756 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -75.256 Dist. restrs. and SS energy: -122.400 (S_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: 176 Temperature: 1.000000 Total energy: -1045.076910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.076910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.076910 (E_RNA) where: Base-Base interactions energy: -670.848 where: short stacking energy: -285.541 Base-Backbone interact. energy: -2.372 local terms energy: -272.857178 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -76.377 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -969.685349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.685349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.085349 (E_RNA) where: Base-Base interactions energy: -590.132 where: short stacking energy: -252.728 Base-Backbone interact. energy: -2.487 local terms energy: -256.466733 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -60.832 Dist. restrs. and SS energy: -120.600 (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: 176 Temperature: 1.100000 Total energy: -982.764125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.764125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.364125 (E_RNA) where: Base-Base interactions energy: -602.822 where: short stacking energy: -253.822 Base-Backbone interact. energy: -2.675 local terms energy: -254.867290 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -70.341 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -786.444344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.444344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.244344 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -202.949 Base-Backbone interact. energy: -0.633 local terms energy: -244.389299 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -59.798 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -773.736630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.736630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.936630 (E_RNA) where: Base-Base interactions energy: -462.710 where: short stacking energy: -207.142 Base-Backbone interact. energy: -1.259 local terms energy: -190.967523 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -735.136116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.136116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.536116 (E_RNA) where: Base-Base interactions energy: -397.747 where: short stacking energy: -178.350 Base-Backbone interact. energy: -1.419 local terms energy: -215.369469 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: -120.600 (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: 176 Temperature: 1.300000 Total energy: -724.127866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.127866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.127866 (E_RNA) where: Base-Base interactions energy: -396.922 where: short stacking energy: -174.359 Base-Backbone interact. energy: -1.511 local terms energy: -208.695537 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -707.834788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.834788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.234788 (E_RNA) where: Base-Base interactions energy: -382.997 where: short stacking energy: -168.933 Base-Backbone interact. energy: -2.859 local terms energy: -201.378498 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1109.216977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.216977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.816977 (E_RNA) where: Base-Base interactions energy: -678.552 where: short stacking energy: -301.576 Base-Backbone interact. energy: -1.643 local terms energy: -306.622633 where: bonds (distance) C4'-P energy: -60.285 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -63.038 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -89.672 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1060.350293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.350293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.150293 (E_RNA) where: Base-Base interactions energy: -670.924 where: short stacking energy: -290.215 Base-Backbone interact. energy: -1.925 local terms energy: -281.301590 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -41.589 tors. eta vs tors. theta energy: -82.552 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -971.857787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.857787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.457787 (E_RNA) where: Base-Base interactions energy: -573.196 where: short stacking energy: -269.315 Base-Backbone interact. energy: -1.671 local terms energy: -274.591362 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -68.851 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1007.891174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.891174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.491174 (E_RNA) where: Base-Base interactions energy: -599.440 where: short stacking energy: -262.151 Base-Backbone interact. energy: 0.367 local terms energy: -286.418058 where: bonds (distance) C4'-P energy: -54.864 bonds (distance) P-C4' energy: -58.474 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -75.740 Dist. restrs. and SS energy: -122.400 (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: 177 Temperature: 1.100000 Total energy: -1003.278060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.278060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.878060 (E_RNA) where: Base-Base interactions energy: -622.236 where: short stacking energy: -256.835 Base-Backbone interact. energy: -1.504 local terms energy: -257.137359 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -65.777 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -826.828041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.828041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.028041 (E_RNA) where: Base-Base interactions energy: -477.419 where: short stacking energy: -212.757 Base-Backbone interact. energy: 0.683 local terms energy: -231.292261 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: -118.800 (S_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: 177 Temperature: 1.200000 Total energy: -749.055676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.055676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.655676 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -186.649 Base-Backbone interact. energy: -1.992 local terms energy: -204.996416 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -741.923862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.923862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.123862 (E_RNA) where: Base-Base interactions energy: -406.971 where: short stacking energy: -189.687 Base-Backbone interact. energy: -0.551 local terms energy: -215.601945 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: -118.800 (S_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: 177 Temperature: 1.300000 Total energy: -705.570545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.570545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.570545 (E_RNA) where: Base-Base interactions energy: -388.913 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.219 local terms energy: -199.439062 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -704.614976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.614976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.014976 (E_RNA) where: Base-Base interactions energy: -388.821 where: short stacking energy: -171.615 Base-Backbone interact. energy: -1.182 local terms energy: -194.011176 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1106.497471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.497471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.897471 (E_RNA) where: Base-Base interactions energy: -688.652 where: short stacking energy: -315.759 Base-Backbone interact. energy: 0.835 local terms energy: -298.080811 where: bonds (distance) C4'-P energy: -63.484 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -86.816 Dist. restrs. and SS energy: -120.600 (S_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: 178 Temperature: 0.950000 Total energy: -1047.933409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.933409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.333409 (E_RNA) where: Base-Base interactions energy: -655.422 where: short stacking energy: -295.016 Base-Backbone interact. energy: -2.545 local terms energy: -287.366691 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -85.649 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -970.290929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.290929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.490929 (E_RNA) where: Base-Base interactions energy: -577.061 where: short stacking energy: -257.449 Base-Backbone interact. energy: -0.446 local terms energy: -273.983953 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -71.847 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -985.999447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.999447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.599447 (E_RNA) where: Base-Base interactions energy: -578.355 where: short stacking energy: -256.750 Base-Backbone interact. energy: -2.250 local terms energy: -282.994016 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -62.611 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -74.173 Dist. restrs. and SS energy: -122.400 (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: 178 Temperature: 1.100000 Total energy: -963.135287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.135287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.535287 (E_RNA) where: Base-Base interactions energy: -595.695 where: short stacking energy: -239.528 Base-Backbone interact. energy: 0.825 local terms energy: -247.664722 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -60.606 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -829.863861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.863861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.063861 (E_RNA) where: Base-Base interactions energy: -462.883 where: short stacking energy: -200.874 Base-Backbone interact. energy: -0.771 local terms energy: -247.410179 where: bonds (distance) C4'-P energy: -58.519 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: -118.800 (S_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: 178 Temperature: 1.200000 Total energy: -769.388256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.388256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.988256 (E_RNA) where: Base-Base interactions energy: -431.649 where: short stacking energy: -215.452 Base-Backbone interact. energy: 1.499 local terms energy: -216.839179 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -721.152438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.152438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.552438 (E_RNA) where: Base-Base interactions energy: -395.182 where: short stacking energy: -180.162 Base-Backbone interact. energy: -1.260 local terms energy: -204.111348 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -719.614054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.614054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.214054 (E_RNA) where: Base-Base interactions energy: -411.285 where: short stacking energy: -194.432 Base-Backbone interact. energy: -0.367 local terms energy: -185.562524 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -688.105948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.105948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.305948 (E_RNA) where: Base-Base interactions energy: -372.759 where: short stacking energy: -160.314 Base-Backbone interact. energy: 1.216 local terms energy: -197.763255 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1099.092075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.092075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.692075 (E_RNA) where: Base-Base interactions energy: -669.400 where: short stacking energy: -294.674 Base-Backbone interact. energy: -4.259 local terms energy: -303.032740 where: bonds (distance) C4'-P energy: -57.863 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -84.466 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1061.621746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.621746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.221746 (E_RNA) where: Base-Base interactions energy: -653.685 where: short stacking energy: -299.640 Base-Backbone interact. energy: -1.539 local terms energy: -301.997977 where: bonds (distance) C4'-P energy: -57.470 bonds (distance) P-C4' energy: -59.501 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -88.810 Dist. restrs. and SS energy: -104.400 (S_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: 179 Temperature: 1.000000 Total energy: -974.693319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.693319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.093319 (E_RNA) where: Base-Base interactions energy: -584.218 where: short stacking energy: -267.952 Base-Backbone interact. energy: -0.871 local terms energy: -269.004703 where: bonds (distance) C4'-P energy: -60.930 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: -120.600 (S_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: 179 Temperature: 1.050000 Total energy: -990.710848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.710848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.110848 (E_RNA) where: Base-Base interactions energy: -598.199 where: short stacking energy: -270.002 Base-Backbone interact. energy: -1.544 local terms energy: -270.367409 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -56.586 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -69.761 Dist. restrs. and SS energy: -120.600 (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: 179 Temperature: 1.100000 Total energy: -946.075535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.075535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.675535 (E_RNA) where: Base-Base interactions energy: -570.681 where: short stacking energy: -252.424 Base-Backbone interact. energy: -1.686 local terms energy: -251.309037 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -62.009 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -834.261230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.261230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.661230 (E_RNA) where: Base-Base interactions energy: -477.572 where: short stacking energy: -204.315 Base-Backbone interact. energy: 0.968 local terms energy: -237.056859 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -769.082253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.082253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.482253 (E_RNA) where: Base-Base interactions energy: -417.897 where: short stacking energy: -192.510 Base-Backbone interact. energy: -1.680 local terms energy: -228.904926 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -712.900016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.900016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.300016 (E_RNA) where: Base-Base interactions energy: -392.557 where: short stacking energy: -174.666 Base-Backbone interact. energy: -1.511 local terms energy: -198.232240 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -742.485499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.485499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.685499 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -192.120 Base-Backbone interact. energy: -0.283 local terms energy: -204.220135 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -687.656320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.656320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656320 (E_RNA) where: Base-Base interactions energy: -383.896 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.163 local terms energy: -186.597151 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1094.638518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.638518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.238518 (E_RNA) where: Base-Base interactions energy: -666.925 where: short stacking energy: -286.957 Base-Backbone interact. energy: -2.417 local terms energy: -302.896636 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -65.114 flat angles P-C4'-P energy: -47.043 tors. eta vs tors. theta energy: -82.794 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1064.924484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.924484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.524484 (E_RNA) where: Base-Base interactions energy: -659.506 where: short stacking energy: -300.334 Base-Backbone interact. energy: -2.440 local terms energy: -298.579000 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -59.811 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -83.016 Dist. restrs. and SS energy: -104.400 (S_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: 180 Temperature: 1.000000 Total energy: -994.106974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.106974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.706974 (E_RNA) where: Base-Base interactions energy: -598.346 where: short stacking energy: -261.995 Base-Backbone interact. energy: -1.556 local terms energy: -271.804873 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -949.983057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.983057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.583057 (E_RNA) where: Base-Base interactions energy: -578.931 where: short stacking energy: -260.692 Base-Backbone interact. energy: -0.297 local terms energy: -248.355640 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -62.008 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -947.859193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.859193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.459193 (E_RNA) where: Base-Base interactions energy: -577.622 where: short stacking energy: -264.230 Base-Backbone interact. energy: -1.006 local terms energy: -246.831161 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -68.150 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -829.130123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.130123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.730123 (E_RNA) where: Base-Base interactions energy: -476.622 where: short stacking energy: -203.366 Base-Backbone interact. energy: -1.717 local terms energy: -228.391629 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -789.456410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.456410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.656410 (E_RNA) where: Base-Base interactions energy: -456.388 where: short stacking energy: -207.815 Base-Backbone interact. energy: -1.011 local terms energy: -213.258001 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -747.946932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.946932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.546932 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -190.238 Base-Backbone interact. energy: -0.542 local terms energy: -196.356824 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -719.113997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.113997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.513997 (E_RNA) where: Base-Base interactions energy: -384.429 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.254 local terms energy: -213.831174 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -709.490639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.490639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.890639 (E_RNA) where: Base-Base interactions energy: -385.290 where: short stacking energy: -171.829 Base-Backbone interact. energy: -1.822 local terms energy: -201.779458 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1108.159374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.159374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.559374 (E_RNA) where: Base-Base interactions energy: -699.678 where: short stacking energy: -294.741 Base-Backbone interact. energy: -1.277 local terms energy: -286.604245 where: bonds (distance) C4'-P energy: -59.467 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -80.908 Dist. restrs. and SS energy: -120.600 (S_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: 181 Temperature: 0.950000 Total energy: -1049.178629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.178629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.778629 (E_RNA) where: Base-Base interactions energy: -653.018 where: short stacking energy: -298.500 Base-Backbone interact. energy: -1.516 local terms energy: -290.244471 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -65.799 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -87.238 Dist. restrs. and SS energy: -104.400 (S_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: 181 Temperature: 1.000000 Total energy: -1008.995393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.995393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.595393 (E_RNA) where: Base-Base interactions energy: -600.777 where: short stacking energy: -267.687 Base-Backbone interact. energy: -1.984 local terms energy: -283.834169 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -61.529 flat angles C4'-P-C4' energy: -61.342 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -67.632 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -951.429169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.429169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.829169 (E_RNA) where: Base-Base interactions energy: -562.645 where: short stacking energy: -248.713 Base-Backbone interact. energy: 3.872 local terms energy: -272.056233 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -70.161 Dist. restrs. and SS energy: -120.600 (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: 181 Temperature: 1.100000 Total energy: -939.106823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.106823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.506823 (E_RNA) where: Base-Base interactions energy: -551.121 where: short stacking energy: -243.371 Base-Backbone interact. energy: -2.295 local terms energy: -265.090538 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -69.235 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -824.129653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.129653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.329653 (E_RNA) where: Base-Base interactions energy: -480.217 where: short stacking energy: -210.524 Base-Backbone interact. energy: -1.295 local terms energy: -223.817501 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -787.857646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.857646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.857646 (E_RNA) where: Base-Base interactions energy: -436.819 where: short stacking energy: -186.299 Base-Backbone interact. energy: 1.637 local terms energy: -235.675094 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -43.751 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -723.259724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.259724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.659724 (E_RNA) where: Base-Base interactions energy: -402.390 where: short stacking energy: -172.699 Base-Backbone interact. energy: -0.041 local terms energy: -200.228288 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -719.040251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.040251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.040251 (E_RNA) where: Base-Base interactions energy: -403.212 where: short stacking energy: -177.441 Base-Backbone interact. energy: 3.068 local terms energy: -201.896623 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -700.729508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.729508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.929508 (E_RNA) where: Base-Base interactions energy: -383.818 where: short stacking energy: -168.336 Base-Backbone interact. energy: 0.899 local terms energy: -199.010746 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1098.998819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.998819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.598819 (E_RNA) where: Base-Base interactions energy: -674.943 where: short stacking energy: -282.305 Base-Backbone interact. energy: -1.758 local terms energy: -299.897724 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -83.039 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1060.540646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.540646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.340646 (E_RNA) where: Base-Base interactions energy: -665.386 where: short stacking energy: -294.841 Base-Backbone interact. energy: -1.751 local terms energy: -287.203407 where: bonds (distance) C4'-P energy: -57.491 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -82.828 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -971.039170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.039170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.239170 (E_RNA) where: Base-Base interactions energy: -588.602 where: short stacking energy: -273.419 Base-Backbone interact. energy: -2.801 local terms energy: -260.836021 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -67.899 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -985.547256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.547256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.147256 (E_RNA) where: Base-Base interactions energy: -598.705 where: short stacking energy: -267.772 Base-Backbone interact. energy: -2.540 local terms energy: -261.902654 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -59.966 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -67.952 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -947.427971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.427971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.027971 (E_RNA) where: Base-Base interactions energy: -561.391 where: short stacking energy: -256.355 Base-Backbone interact. energy: -2.721 local terms energy: -260.916448 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -74.374 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -843.692496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.692496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.092496 (E_RNA) where: Base-Base interactions energy: -495.848 where: short stacking energy: -229.509 Base-Backbone interact. energy: 3.544 local terms energy: -230.788349 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -58.215 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -793.009806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.009806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.409806 (E_RNA) where: Base-Base interactions energy: -450.547 where: short stacking energy: -211.183 Base-Backbone interact. energy: 0.153 local terms energy: -222.015012 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -753.892142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.892142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.892142 (E_RNA) where: Base-Base interactions energy: -425.478 where: short stacking energy: -201.676 Base-Backbone interact. energy: 1.788 local terms energy: -213.202571 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: -117.000 (S_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: 182 Temperature: 1.300000 Total energy: -729.161072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.161072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.761072 (E_RNA) where: Base-Base interactions energy: -419.921 where: short stacking energy: -187.543 Base-Backbone interact. energy: 0.128 local terms energy: -186.967827 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -686.588400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.588400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.188400 (E_RNA) where: Base-Base interactions energy: -378.822 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.973 local terms energy: -193.392672 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1093.507329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.507329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.107329 (E_RNA) where: Base-Base interactions energy: -674.538 where: short stacking energy: -270.849 Base-Backbone interact. energy: -1.264 local terms energy: -295.305729 where: bonds (distance) C4'-P energy: -55.138 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -77.861 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1067.876398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.876398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.076398 (E_RNA) where: Base-Base interactions energy: -674.392 where: short stacking energy: -303.634 Base-Backbone interact. energy: -1.138 local terms energy: -291.546807 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -84.409 Dist. restrs. and SS energy: -100.800 (S_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: 183 Temperature: 1.000000 Total energy: -955.582220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.582220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.182220 (E_RNA) where: Base-Base interactions energy: -579.558 where: short stacking energy: -277.969 Base-Backbone interact. energy: 4.971 local terms energy: -258.595340 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -73.405 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -975.651173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.651173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.251173 (E_RNA) where: Base-Base interactions energy: -605.161 where: short stacking energy: -250.989 Base-Backbone interact. energy: -2.759 local terms energy: -245.330677 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -61.514 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -917.563664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.563664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.963664 (E_RNA) where: Base-Base interactions energy: -553.368 where: short stacking energy: -233.741 Base-Backbone interact. energy: -1.123 local terms energy: -242.473294 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -60.789 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -833.208220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.208220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.608220 (E_RNA) where: Base-Base interactions energy: -490.167 where: short stacking energy: -225.743 Base-Backbone interact. energy: 2.147 local terms energy: -224.588218 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -746.768241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.768241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.168241 (E_RNA) where: Base-Base interactions energy: -406.668 where: short stacking energy: -185.318 Base-Backbone interact. energy: -1.309 local terms energy: -218.191281 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -753.251932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.251932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.651932 (E_RNA) where: Base-Base interactions energy: -420.391 where: short stacking energy: -193.097 Base-Backbone interact. energy: -0.933 local terms energy: -211.328679 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -736.018684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.018684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.018684 (E_RNA) where: Base-Base interactions energy: -409.180 where: short stacking energy: -206.888 Base-Backbone interact. energy: -1.248 local terms energy: -208.590898 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: -117.000 (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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -709.787513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.787513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.987513 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -185.412 Base-Backbone interact. energy: -0.656 local terms energy: -195.331306 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -56.449 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1099.863943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.863943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.463943 (E_RNA) where: Base-Base interactions energy: -682.082 where: short stacking energy: -291.553 Base-Backbone interact. energy: -1.294 local terms energy: -294.088241 where: bonds (distance) C4'-P energy: -56.995 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -60.926 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -78.921 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1041.813435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.813435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.613435 (E_RNA) where: Base-Base interactions energy: -637.458 where: short stacking energy: -287.640 Base-Backbone interact. energy: -2.335 local terms energy: -304.820605 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -87.381 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -997.038546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.038546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.638546 (E_RNA) where: Base-Base interactions energy: -617.044 where: short stacking energy: -274.507 Base-Backbone interact. energy: 3.204 local terms energy: -260.798851 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -64.033 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -67.933 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -961.492699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.492699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.092699 (E_RNA) where: Base-Base interactions energy: -569.318 where: short stacking energy: -252.831 Base-Backbone interact. energy: -1.524 local terms energy: -268.250097 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -65.041 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -916.931389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.931389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.131389 (E_RNA) where: Base-Base interactions energy: -549.664 where: short stacking energy: -231.499 Base-Backbone interact. energy: -0.439 local terms energy: -248.028704 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -55.204 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -801.690160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.690160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.890160 (E_RNA) where: Base-Base interactions energy: -449.974 where: short stacking energy: -200.008 Base-Backbone interact. energy: -1.097 local terms energy: -231.819605 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: -118.800 (S_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: 184 Temperature: 1.200000 Total energy: -747.723036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.723036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.723036 (E_RNA) where: Base-Base interactions energy: -422.566 where: short stacking energy: -188.276 Base-Backbone interact. energy: 0.801 local terms energy: -208.958200 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -726.633740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.633740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.033740 (E_RNA) where: Base-Base interactions energy: -401.076 where: short stacking energy: -176.494 Base-Backbone interact. energy: -0.812 local terms energy: -204.145148 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -710.450379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.450379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.050379 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -182.750 Base-Backbone interact. energy: -1.333 local terms energy: -197.693783 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -703.804989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.804989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.204989 (E_RNA) where: Base-Base interactions energy: -394.511 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.907 local terms energy: -187.787391 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1099.916705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.916705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.316705 (E_RNA) where: Base-Base interactions energy: -685.206 where: short stacking energy: -299.810 Base-Backbone interact. energy: -1.142 local terms energy: -292.968712 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -45.809 tors. eta vs tors. theta energy: -78.960 Dist. restrs. and SS energy: -120.600 (S_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: 185 Temperature: 0.950000 Total energy: -1045.050105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.050105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.450105 (E_RNA) where: Base-Base interactions energy: -652.299 where: short stacking energy: -295.491 Base-Backbone interact. energy: -1.726 local terms energy: -288.424942 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -87.084 Dist. restrs. and SS energy: -102.600 (S_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: 185 Temperature: 1.000000 Total energy: -1000.663952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.663952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.263952 (E_RNA) where: Base-Base interactions energy: -599.619 where: short stacking energy: -263.986 Base-Backbone interact. energy: -2.998 local terms energy: -275.647013 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -67.416 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -953.472835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.472835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.072835 (E_RNA) where: Base-Base interactions energy: -560.689 where: short stacking energy: -262.996 Base-Backbone interact. energy: -0.426 local terms energy: -269.957479 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -68.320 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -931.757348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.757348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.157348 (E_RNA) where: Base-Base interactions energy: -541.444 where: short stacking energy: -239.892 Base-Backbone interact. energy: -2.301 local terms energy: -267.412632 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -62.110 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -842.751093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.751093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.951093 (E_RNA) where: Base-Base interactions energy: -492.014 where: short stacking energy: -200.502 Base-Backbone interact. energy: 1.036 local terms energy: -232.972860 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: -118.800 (S_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: 185 Temperature: 1.200000 Total energy: -817.907093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.907093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.507093 (E_RNA) where: Base-Base interactions energy: -459.177 where: short stacking energy: -201.274 Base-Backbone interact. energy: 0.844 local terms energy: -237.173562 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -747.071436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.071436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.671436 (E_RNA) where: Base-Base interactions energy: -405.745 where: short stacking energy: -181.963 Base-Backbone interact. energy: -0.968 local terms energy: -217.958692 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -714.510238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.510238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.910238 (E_RNA) where: Base-Base interactions energy: -399.631 where: short stacking energy: -185.652 Base-Backbone interact. energy: -1.111 local terms energy: -193.168219 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -57.031 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -716.843503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.843503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.843503 (E_RNA) where: Base-Base interactions energy: -399.013 where: short stacking energy: -192.470 Base-Backbone interact. energy: 0.319 local terms energy: -201.148869 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1112.269397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.269397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.869397 (E_RNA) where: Base-Base interactions energy: -688.620 where: short stacking energy: -293.977 Base-Backbone interact. energy: -0.799 local terms energy: -300.450817 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -65.612 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -80.482 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1034.645201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.645201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.845201 (E_RNA) where: Base-Base interactions energy: -637.262 where: short stacking energy: -285.429 Base-Backbone interact. energy: -1.017 local terms energy: -295.565842 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -84.999 Dist. restrs. and SS energy: -100.800 (S_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: 186 Temperature: 1.000000 Total energy: -1016.036740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.036740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.636740 (E_RNA) where: Base-Base interactions energy: -612.228 where: short stacking energy: -271.049 Base-Backbone interact. energy: -1.499 local terms energy: -279.909809 where: bonds (distance) C4'-P energy: -56.569 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -66.801 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -958.764875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.764875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.164875 (E_RNA) where: Base-Base interactions energy: -566.715 where: short stacking energy: -270.942 Base-Backbone interact. energy: -0.493 local terms energy: -270.956517 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -71.861 Dist. restrs. and SS energy: -120.600 (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: 186 Temperature: 1.100000 Total energy: -930.160292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.160292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.160292 (E_RNA) where: Base-Base interactions energy: -558.621 where: short stacking energy: -247.263 Base-Backbone interact. energy: 0.427 local terms energy: -254.966318 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -64.364 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -823.184251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.184251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.384251 (E_RNA) where: Base-Base interactions energy: -468.750 where: short stacking energy: -215.074 Base-Backbone interact. energy: -0.477 local terms energy: -235.157329 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -57.244 Dist. restrs. and SS energy: -118.800 (S_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: 186 Temperature: 1.200000 Total energy: -797.815163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.815163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.615163 (E_RNA) where: Base-Base interactions energy: -467.068 where: short stacking energy: -202.770 Base-Backbone interact. energy: -3.437 local terms energy: -212.110819 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: -115.200 (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: 186 Temperature: 1.250000 Total energy: -789.592875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.592875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.792875 (E_RNA) where: Base-Base interactions energy: -468.228 where: short stacking energy: -209.131 Base-Backbone interact. energy: -1.097 local terms energy: -201.467650 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -737.115298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.115298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.515298 (E_RNA) where: Base-Base interactions energy: -403.413 where: short stacking energy: -183.634 Base-Backbone interact. energy: -2.669 local terms energy: -210.433439 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -685.793717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.793717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.793717 (E_RNA) where: Base-Base interactions energy: -357.136 where: short stacking energy: -159.867 Base-Backbone interact. energy: -3.105 local terms energy: -208.552437 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -57.840 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1101.486232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.486232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.086232 (E_RNA) where: Base-Base interactions energy: -673.413 where: short stacking energy: -283.445 Base-Backbone interact. energy: -1.983 local terms energy: -303.690229 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -62.181 flat angles C4'-P-C4' energy: -67.102 flat angles P-C4'-P energy: -47.844 tors. eta vs tors. theta energy: -73.708 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1074.519257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.519257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.719257 (E_RNA) where: Base-Base interactions energy: -667.435 where: short stacking energy: -301.836 Base-Backbone interact. energy: -1.412 local terms energy: -304.872954 where: bonds (distance) C4'-P energy: -54.508 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -45.687 tors. eta vs tors. theta energy: -87.040 Dist. restrs. and SS energy: -100.800 (S_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: 187 Temperature: 1.000000 Total energy: -999.931908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.931908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.531908 (E_RNA) where: Base-Base interactions energy: -618.154 where: short stacking energy: -258.692 Base-Backbone interact. energy: -0.679 local terms energy: -258.698424 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -70.004 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -945.487447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.487447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.887447 (E_RNA) where: Base-Base interactions energy: -567.630 where: short stacking energy: -249.770 Base-Backbone interact. energy: -0.859 local terms energy: -256.399072 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -65.715 Dist. restrs. and SS energy: -120.600 (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: 187 Temperature: 1.100000 Total energy: -942.444700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.444700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.044700 (E_RNA) where: Base-Base interactions energy: -556.335 where: short stacking energy: -245.366 Base-Backbone interact. energy: -1.283 local terms energy: -262.427167 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -66.202 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -818.409861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.409861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.409861 (E_RNA) where: Base-Base interactions energy: -452.633 where: short stacking energy: -190.728 Base-Backbone interact. energy: -2.710 local terms energy: -246.066553 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: -117.000 (S_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: 187 Temperature: 1.200000 Total energy: -802.584584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.584584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.984584 (E_RNA) where: Base-Base interactions energy: -455.842 where: short stacking energy: -206.081 Base-Backbone interact. energy: -1.041 local terms energy: -225.101450 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -53.544 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -793.168236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.168236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.368236 (E_RNA) where: Base-Base interactions energy: -457.798 where: short stacking energy: -206.511 Base-Backbone interact. energy: -1.212 local terms energy: -215.357816 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: -118.800 (S_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: 187 Temperature: 1.300000 Total energy: -758.577229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.577229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.977229 (E_RNA) where: Base-Base interactions energy: -425.798 where: short stacking energy: -206.075 Base-Backbone interact. energy: -0.132 local terms energy: -212.047591 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -718.421508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.421508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.421508 (E_RNA) where: Base-Base interactions energy: -394.006 where: short stacking energy: -186.310 Base-Backbone interact. energy: 4.073 local terms energy: -211.488876 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1114.026555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.026555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.426555 (E_RNA) where: Base-Base interactions energy: -692.549 where: short stacking energy: -305.668 Base-Backbone interact. energy: -1.006 local terms energy: -299.871976 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -60.852 flat angles P-C4'-P energy: -50.443 tors. eta vs tors. theta energy: -79.828 Dist. restrs. and SS energy: -120.600 (S_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: 188 Temperature: 0.950000 Total energy: -1072.043988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.043988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.243988 (E_RNA) where: Base-Base interactions energy: -661.232 where: short stacking energy: -301.372 Base-Backbone interact. energy: -1.450 local terms energy: -308.561967 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -95.349 Dist. restrs. and SS energy: -100.800 (S_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: 188 Temperature: 1.000000 Total energy: -1001.236270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.236270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.636270 (E_RNA) where: Base-Base interactions energy: -597.336 where: short stacking energy: -256.852 Base-Backbone interact. energy: -1.673 local terms energy: -281.627093 where: bonds (distance) C4'-P energy: -57.927 bonds (distance) P-C4' energy: -57.132 flat angles C4'-P-C4' energy: -63.994 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -959.209054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.209054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.609054 (E_RNA) where: Base-Base interactions energy: -578.640 where: short stacking energy: -283.817 Base-Backbone interact. energy: -0.281 local terms energy: -259.687327 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -63.999 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -78.928 Dist. restrs. and SS energy: -120.600 (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: 188 Temperature: 1.100000 Total energy: -918.815946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.815946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.415946 (E_RNA) where: Base-Base interactions energy: -541.553 where: short stacking energy: -241.153 Base-Backbone interact. energy: -0.464 local terms energy: -254.398773 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -43.268 tors. eta vs tors. theta energy: -64.798 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -835.369964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.369964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.369964 (E_RNA) where: Base-Base interactions energy: -478.046 where: short stacking energy: -219.278 Base-Backbone interact. energy: -1.243 local terms energy: -239.080564 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: -117.000 (S_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: 188 Temperature: 1.200000 Total energy: -802.801776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.801776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.801776 (E_RNA) where: Base-Base interactions energy: -460.409 where: short stacking energy: -205.955 Base-Backbone interact. energy: 0.000 local terms energy: -225.393624 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -749.022735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.022735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.222735 (E_RNA) where: Base-Base interactions energy: -417.022 where: short stacking energy: -183.533 Base-Backbone interact. energy: -0.763 local terms energy: -212.437725 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -56.863 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -730.109412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.109412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.709412 (E_RNA) where: Base-Base interactions energy: -401.327 where: short stacking energy: -181.073 Base-Backbone interact. energy: -0.046 local terms energy: -206.336345 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -723.995676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.995676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.795676 (E_RNA) where: Base-Base interactions energy: -391.743 where: short stacking energy: -175.024 Base-Backbone interact. energy: -1.520 local terms energy: -215.532535 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1110.341412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.341412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.941412 (E_RNA) where: Base-Base interactions energy: -687.292 where: short stacking energy: -308.055 Base-Backbone interact. energy: 1.511 local terms energy: -302.159800 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -60.815 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -86.350 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1075.624119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.624119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.024119 (E_RNA) where: Base-Base interactions energy: -663.120 where: short stacking energy: -298.862 Base-Backbone interact. energy: -2.946 local terms energy: -306.958250 where: bonds (distance) C4'-P energy: -58.347 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -64.622 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -91.249 Dist. restrs. and SS energy: -102.600 (S_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: 189 Temperature: 1.000000 Total energy: -1007.280991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.280991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.680991 (E_RNA) where: Base-Base interactions energy: -616.101 where: short stacking energy: -270.484 Base-Backbone interact. energy: 1.881 local terms energy: -272.461373 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -62.899 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -69.712 Dist. restrs. and SS energy: -120.600 (S_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: 189 Temperature: 1.050000 Total energy: -935.712613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.712613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.312613 (E_RNA) where: Base-Base interactions energy: -546.661 where: short stacking energy: -252.845 Base-Backbone interact. energy: -1.074 local terms energy: -265.578376 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -61.049 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -74.007 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -922.493219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.493219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.893219 (E_RNA) where: Base-Base interactions energy: -540.840 where: short stacking energy: -246.547 Base-Backbone interact. energy: -0.468 local terms energy: -260.584676 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -64.202 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -832.866972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.866972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.266972 (E_RNA) where: Base-Base interactions energy: -489.991 where: short stacking energy: -227.323 Base-Backbone interact. energy: -1.015 local terms energy: -221.260413 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -815.378875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.378875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.778875 (E_RNA) where: Base-Base interactions energy: -460.323 where: short stacking energy: -202.734 Base-Backbone interact. energy: 0.159 local terms energy: -234.615332 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -730.979211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.979211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.379211 (E_RNA) where: Base-Base interactions energy: -405.550 where: short stacking energy: -176.950 Base-Backbone interact. energy: -0.576 local terms energy: -204.252775 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: -120.600 (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: 189 Temperature: 1.300000 Total energy: -734.555596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.555596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.155596 (E_RNA) where: Base-Base interactions energy: -423.267 where: short stacking energy: -190.770 Base-Backbone interact. energy: -0.942 local terms energy: -187.947055 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -697.808953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.808953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.208953 (E_RNA) where: Base-Base interactions energy: -382.563 where: short stacking energy: -166.118 Base-Backbone interact. energy: 0.857 local terms energy: -195.503439 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -60.815 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1104.793045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.793045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.393045 (E_RNA) where: Base-Base interactions energy: -680.218 where: short stacking energy: -286.516 Base-Backbone interact. energy: -2.238 local terms energy: -299.937292 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -66.351 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -86.881 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1066.400144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.400144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.800144 (E_RNA) where: Base-Base interactions energy: -678.721 where: short stacking energy: -311.510 Base-Backbone interact. energy: -1.607 local terms energy: -283.472238 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -86.978 Dist. restrs. and SS energy: -102.600 (S_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: 190 Temperature: 1.000000 Total energy: -999.003696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.003696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.403696 (E_RNA) where: Base-Base interactions energy: -590.917 where: short stacking energy: -270.508 Base-Backbone interact. energy: -2.204 local terms energy: -285.282094 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -44.539 tors. eta vs tors. theta energy: -72.661 Dist. restrs. and SS energy: -120.600 (S_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: 190 Temperature: 1.050000 Total energy: -931.187403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.187403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.387403 (E_RNA) where: Base-Base interactions energy: -547.635 where: short stacking energy: -247.427 Base-Backbone interact. energy: 0.090 local terms energy: -264.842231 where: bonds (distance) C4'-P energy: -54.604 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -65.540 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -922.170919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.170919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.570919 (E_RNA) where: Base-Base interactions energy: -547.650 where: short stacking energy: -226.934 Base-Backbone interact. energy: -1.804 local terms energy: -252.116845 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -63.948 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -763.405321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.405321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.805321 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -199.523 Base-Backbone interact. energy: -1.476 local terms energy: -209.754214 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -777.010580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.010580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.410580 (E_RNA) where: Base-Base interactions energy: -442.603 where: short stacking energy: -188.375 Base-Backbone interact. energy: -0.368 local terms energy: -213.439761 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -746.204433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.204433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.404433 (E_RNA) where: Base-Base interactions energy: -424.160 where: short stacking energy: -196.825 Base-Backbone interact. energy: -1.502 local terms energy: -201.743239 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: -118.800 (S_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: 190 Temperature: 1.300000 Total energy: -727.356642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.356642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.356642 (E_RNA) where: Base-Base interactions energy: -389.084 where: short stacking energy: -186.472 Base-Backbone interact. energy: -0.693 local terms energy: -220.579660 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -696.381864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.381864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.781864 (E_RNA) where: Base-Base interactions energy: -388.284 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.362 local terms energy: -187.135291 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1107.496760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.496760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.096760 (E_RNA) where: Base-Base interactions energy: -685.554 where: short stacking energy: -302.026 Base-Backbone interact. energy: -2.884 local terms energy: -296.658790 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -61.680 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -87.329 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1052.214274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.214274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.814274 (E_RNA) where: Base-Base interactions energy: -667.614 where: short stacking energy: -303.141 Base-Backbone interact. energy: -0.901 local terms energy: -279.299234 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -84.698 Dist. restrs. and SS energy: -104.400 (S_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: 191 Temperature: 1.000000 Total energy: -992.963337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.963337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.563337 (E_RNA) where: Base-Base interactions energy: -611.472 where: short stacking energy: -269.394 Base-Backbone interact. energy: -0.546 local terms energy: -258.544928 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -61.956 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -942.328322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.328322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.728322 (E_RNA) where: Base-Base interactions energy: -558.934 where: short stacking energy: -252.758 Base-Backbone interact. energy: -0.681 local terms energy: -262.113095 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -61.373 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -66.013 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -923.224204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.224204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.624204 (E_RNA) where: Base-Base interactions energy: -556.162 where: short stacking energy: -253.578 Base-Backbone interact. energy: 2.217 local terms energy: -248.678976 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -63.302 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -786.382268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.382268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.782268 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -213.890 Base-Backbone interact. energy: -0.786 local terms energy: -229.805095 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -54.425 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -768.237536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.237536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.037536 (E_RNA) where: Base-Base interactions energy: -426.374 where: short stacking energy: -217.489 Base-Backbone interact. energy: -1.742 local terms energy: -224.921174 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -751.003220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.003220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.403220 (E_RNA) where: Base-Base interactions energy: -409.623 where: short stacking energy: -182.756 Base-Backbone interact. energy: -0.479 local terms energy: -220.301261 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -744.449040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.449040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.849040 (E_RNA) where: Base-Base interactions energy: -402.385 where: short stacking energy: -180.966 Base-Backbone interact. energy: -0.527 local terms energy: -220.937479 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -673.186456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.186456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.186456 (E_RNA) where: Base-Base interactions energy: -352.527 where: short stacking energy: -143.690 Base-Backbone interact. energy: -1.028 local terms energy: -202.631550 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1096.538393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.538393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.938393 (E_RNA) where: Base-Base interactions energy: -668.783 where: short stacking energy: -289.739 Base-Backbone interact. energy: -2.065 local terms energy: -305.090310 where: bonds (distance) C4'-P energy: -61.721 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -65.647 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -79.221 Dist. restrs. and SS energy: -120.600 (S_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: 192 Temperature: 0.950000 Total energy: -1052.462739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.462739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.262739 (E_RNA) where: Base-Base interactions energy: -633.087 where: short stacking energy: -295.286 Base-Backbone interact. energy: -2.037 local terms energy: -311.138726 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -66.913 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -86.700 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -994.545974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.545974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.145974 (E_RNA) where: Base-Base interactions energy: -589.831 where: short stacking energy: -256.050 Base-Backbone interact. energy: -2.145 local terms energy: -280.170008 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -61.195 flat angles P-C4'-P energy: -44.966 tors. eta vs tors. theta energy: -69.716 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -945.646588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.646588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.046588 (E_RNA) where: Base-Base interactions energy: -569.217 where: short stacking energy: -256.425 Base-Backbone interact. energy: -0.617 local terms energy: -255.212508 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -63.124 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -930.926344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.926344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.326344 (E_RNA) where: Base-Base interactions energy: -537.420 where: short stacking energy: -222.179 Base-Backbone interact. energy: -0.667 local terms energy: -272.238835 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -49.320 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -767.184590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.184590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.584590 (E_RNA) where: Base-Base interactions energy: -411.609 where: short stacking energy: -188.107 Base-Backbone interact. energy: -0.871 local terms energy: -234.104181 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -763.154276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.154276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.354276 (E_RNA) where: Base-Base interactions energy: -414.198 where: short stacking energy: -189.215 Base-Backbone interact. energy: -0.989 local terms energy: -229.167290 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -734.721251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.721251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.121251 (E_RNA) where: Base-Base interactions energy: -402.186 where: short stacking energy: -192.149 Base-Backbone interact. energy: -0.488 local terms energy: -211.446576 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -724.304998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.304998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.504998 (E_RNA) where: Base-Base interactions energy: -392.180 where: short stacking energy: -173.251 Base-Backbone interact. energy: -0.625 local terms energy: -212.700052 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -703.120258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.120258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.320258 (E_RNA) where: Base-Base interactions energy: -385.138 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.250 local terms energy: -207.932436 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1108.351416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.351416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.951416 (E_RNA) where: Base-Base interactions energy: -695.334 where: short stacking energy: -290.835 Base-Backbone interact. energy: -3.191 local terms energy: -287.427187 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -58.022 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -81.329 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1047.528683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.528683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.928683 (E_RNA) where: Base-Base interactions energy: -661.694 where: short stacking energy: -306.586 Base-Backbone interact. energy: -1.915 local terms energy: -281.318937 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -92.181 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -995.821558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.821558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.021558 (E_RNA) where: Base-Base interactions energy: -603.144 where: short stacking energy: -264.780 Base-Backbone interact. energy: -0.295 local terms energy: -273.582180 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -58.708 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -69.771 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -954.424687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.424687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.024687 (E_RNA) where: Base-Base interactions energy: -568.276 where: short stacking energy: -256.701 Base-Backbone interact. energy: -1.689 local terms energy: -262.060516 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -64.955 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -925.870554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.870554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.470554 (E_RNA) where: Base-Base interactions energy: -569.019 where: short stacking energy: -245.227 Base-Backbone interact. energy: -1.362 local terms energy: -233.088869 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -56.253 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -791.416104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.416104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.816104 (E_RNA) where: Base-Base interactions energy: -441.097 where: short stacking energy: -210.263 Base-Backbone interact. energy: -0.286 local terms energy: -229.432491 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -759.168292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.168292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.968292 (E_RNA) where: Base-Base interactions energy: -419.175 where: short stacking energy: -203.492 Base-Backbone interact. energy: -0.704 local terms energy: -224.089235 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -772.831560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.831560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.031560 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -203.098 Base-Backbone interact. energy: 2.989 local terms energy: -219.477385 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: -118.800 (S_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: 193 Temperature: 1.300000 Total energy: -706.630840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.630840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.830840 (E_RNA) where: Base-Base interactions energy: -380.793 where: short stacking energy: -174.125 Base-Backbone interact. energy: -0.843 local terms energy: -215.194121 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: -109.800 (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: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -703.684245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.684245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.284245 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -180.738 Base-Backbone interact. energy: 4.278 local terms energy: -198.932225 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1099.306776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.306776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.906776 (E_RNA) where: Base-Base interactions energy: -690.721 where: short stacking energy: -293.192 Base-Backbone interact. energy: -3.275 local terms energy: -282.910745 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -80.758 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1061.409370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.409370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.009370 (E_RNA) where: Base-Base interactions energy: -658.525 where: short stacking energy: -295.644 Base-Backbone interact. energy: -1.320 local terms energy: -297.164321 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -58.780 flat angles C4'-P-C4' energy: -64.493 flat angles P-C4'-P energy: -47.761 tors. eta vs tors. theta energy: -78.375 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -974.866594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.866594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.266594 (E_RNA) where: Base-Base interactions energy: -587.982 where: short stacking energy: -264.541 Base-Backbone interact. energy: -5.327 local terms energy: -260.957779 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -69.725 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -943.689700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.689700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.889700 (E_RNA) where: Base-Base interactions energy: -574.570 where: short stacking energy: -277.661 Base-Backbone interact. energy: -1.068 local terms energy: -249.251534 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: -118.800 (S_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: 194 Temperature: 1.100000 Total energy: -919.932505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.932505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.532505 (E_RNA) where: Base-Base interactions energy: -533.230 where: short stacking energy: -241.312 Base-Backbone interact. energy: -2.024 local terms energy: -262.278821 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -68.297 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -799.977134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.977134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.577134 (E_RNA) where: Base-Base interactions energy: -451.129 where: short stacking energy: -212.894 Base-Backbone interact. energy: -2.851 local terms energy: -223.597029 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -763.714327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.714327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.914327 (E_RNA) where: Base-Base interactions energy: -405.908 where: short stacking energy: -203.547 Base-Backbone interact. energy: -0.879 local terms energy: -238.127397 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -732.841162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.841162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.441162 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.360 local terms energy: -212.772583 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -713.353616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.353616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.753616 (E_RNA) where: Base-Base interactions energy: -397.771 where: short stacking energy: -186.731 Base-Backbone interact. energy: -2.348 local terms energy: -192.634528 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -691.923383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.923383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.323383 (E_RNA) where: Base-Base interactions energy: -378.588 where: short stacking energy: -161.107 Base-Backbone interact. energy: 1.391 local terms energy: -194.126951 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1115.846896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.846896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.446896 (E_RNA) where: Base-Base interactions energy: -707.263 where: short stacking energy: -294.379 Base-Backbone interact. energy: -3.091 local terms energy: -283.092612 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -62.387 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -77.012 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1055.853484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.853484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.453484 (E_RNA) where: Base-Base interactions energy: -656.217 where: short stacking energy: -293.400 Base-Backbone interact. energy: -0.894 local terms energy: -294.342666 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -81.027 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -991.887501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.887501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.487501 (E_RNA) where: Base-Base interactions energy: -602.872 where: short stacking energy: -261.042 Base-Backbone interact. energy: -1.867 local terms energy: -264.748802 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -61.255 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -943.380155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.380155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.580155 (E_RNA) where: Base-Base interactions energy: -550.428 where: short stacking energy: -255.669 Base-Backbone interact. energy: -0.007 local terms energy: -274.145179 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -63.637 Dist. restrs. and SS energy: -118.800 (S_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: 195 Temperature: 1.100000 Total energy: -938.852120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.852120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.252120 (E_RNA) where: Base-Base interactions energy: -547.089 where: short stacking energy: -250.361 Base-Backbone interact. energy: -0.246 local terms energy: -270.917047 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -61.979 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -72.568 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -786.810677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.810677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.410677 (E_RNA) where: Base-Base interactions energy: -435.140 where: short stacking energy: -212.629 Base-Backbone interact. energy: -1.218 local terms energy: -228.052482 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -760.301258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.301258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.701258 (E_RNA) where: Base-Base interactions energy: -421.091 where: short stacking energy: -184.780 Base-Backbone interact. energy: -0.426 local terms energy: -218.184289 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -751.278117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.278117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.478117 (E_RNA) where: Base-Base interactions energy: -409.228 where: short stacking energy: -189.002 Base-Backbone interact. energy: 2.734 local terms energy: -225.983912 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -738.826556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.826556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.226556 (E_RNA) where: Base-Base interactions energy: -414.912 where: short stacking energy: -187.892 Base-Backbone interact. energy: -0.537 local terms energy: -202.776753 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -711.640907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.640907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.640907 (E_RNA) where: Base-Base interactions energy: -390.587 where: short stacking energy: -188.255 Base-Backbone interact. energy: -1.648 local terms energy: -202.406048 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1120.861434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.861434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.461434 (E_RNA) where: Base-Base interactions energy: -698.431 where: short stacking energy: -300.492 Base-Backbone interact. energy: -3.574 local terms energy: -296.456641 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -64.280 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -79.236 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1062.319830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.319830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.719830 (E_RNA) where: Base-Base interactions energy: -661.342 where: short stacking energy: -302.935 Base-Backbone interact. energy: -1.235 local terms energy: -297.142380 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -58.601 flat angles C4'-P-C4' energy: -65.249 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -86.322 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -973.477158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.477158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.077158 (E_RNA) where: Base-Base interactions energy: -582.893 where: short stacking energy: -254.731 Base-Backbone interact. energy: -5.970 local terms energy: -262.214636 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -63.752 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -961.728713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.728713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.328713 (E_RNA) where: Base-Base interactions energy: -561.607 where: short stacking energy: -270.300 Base-Backbone interact. energy: -1.347 local terms energy: -276.374816 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -62.220 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -70.568 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -927.620736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.620736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.020736 (E_RNA) where: Base-Base interactions energy: -541.829 where: short stacking energy: -244.122 Base-Backbone interact. energy: -1.258 local terms energy: -263.934332 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -67.050 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -760.347848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.347848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.947848 (E_RNA) where: Base-Base interactions energy: -421.518 where: short stacking energy: -194.516 Base-Backbone interact. energy: -1.640 local terms energy: -214.789982 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -738.833030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.833030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.033030 (E_RNA) where: Base-Base interactions energy: -415.204 where: short stacking energy: -177.330 Base-Backbone interact. energy: 0.009 local terms energy: -204.838016 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -744.563331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.563331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.763331 (E_RNA) where: Base-Base interactions energy: -408.773 where: short stacking energy: -187.464 Base-Backbone interact. energy: -0.836 local terms energy: -216.154697 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -698.903161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.903161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.303161 (E_RNA) where: Base-Base interactions energy: -376.316 where: short stacking energy: -156.866 Base-Backbone interact. energy: -1.274 local terms energy: -200.713922 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -702.008183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.008183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408183 (E_RNA) where: Base-Base interactions energy: -379.588 where: short stacking energy: -172.858 Base-Backbone interact. energy: -1.644 local terms energy: -200.176124 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1121.095551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.095551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.495551 (E_RNA) where: Base-Base interactions energy: -693.155 where: short stacking energy: -303.528 Base-Backbone interact. energy: -2.041 local terms energy: -305.299327 where: bonds (distance) C4'-P energy: -63.514 bonds (distance) P-C4' energy: -61.846 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -82.344 Dist. restrs. and SS energy: -120.600 (S_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: 197 Temperature: 0.950000 Total energy: -1052.894288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.894288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.694288 (E_RNA) where: Base-Base interactions energy: -649.022 where: short stacking energy: -292.032 Base-Backbone interact. energy: -0.742 local terms energy: -296.930559 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -63.018 flat angles P-C4'-P energy: -46.844 tors. eta vs tors. theta energy: -87.935 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1005.979096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.979096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.579096 (E_RNA) where: Base-Base interactions energy: -600.487 where: short stacking energy: -274.273 Base-Backbone interact. energy: -2.016 local terms energy: -281.075783 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -48.406 tors. eta vs tors. theta energy: -74.005 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -948.307609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.307609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.707609 (E_RNA) where: Base-Base interactions energy: -566.525 where: short stacking energy: -258.783 Base-Backbone interact. energy: -1.470 local terms energy: -259.712623 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -56.021 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -65.845 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -935.154328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.154328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.754328 (E_RNA) where: Base-Base interactions energy: -561.531 where: short stacking energy: -250.669 Base-Backbone interact. energy: -0.602 local terms energy: -250.621595 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -68.747 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -808.641685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.641685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.841685 (E_RNA) where: Base-Base interactions energy: -455.929 where: short stacking energy: -203.862 Base-Backbone interact. energy: 0.742 local terms energy: -234.654309 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: -118.800 (S_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: 197 Temperature: 1.200000 Total energy: -768.369458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.369458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.169458 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -202.597 Base-Backbone interact. energy: -0.002 local terms energy: -225.677676 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -737.215050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.215050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.815050 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -185.611 Base-Backbone interact. energy: 2.323 local terms energy: -210.973284 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -725.566107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.566107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.966107 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -172.659 Base-Backbone interact. energy: -0.859 local terms energy: -207.940463 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -710.920435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.920435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.720435 (E_RNA) where: Base-Base interactions energy: -386.606 where: short stacking energy: -166.557 Base-Backbone interact. energy: -1.169 local terms energy: -207.945706 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1115.013387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.013387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.613387 (E_RNA) where: Base-Base interactions energy: -691.242 where: short stacking energy: -297.474 Base-Backbone interact. energy: -1.825 local terms energy: -299.546057 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -66.968 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -84.249 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1065.209240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.209240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.809240 (E_RNA) where: Base-Base interactions energy: -657.904 where: short stacking energy: -296.427 Base-Backbone interact. energy: 0.831 local terms energy: -303.736099 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -93.696 Dist. restrs. and SS energy: -104.400 (S_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: 198 Temperature: 1.000000 Total energy: -1023.391556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.391556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.791556 (E_RNA) where: Base-Base interactions energy: -612.863 where: short stacking energy: -274.451 Base-Backbone interact. energy: 1.766 local terms energy: -291.694091 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -62.294 flat angles C4'-P-C4' energy: -68.219 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -72.049 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -958.807169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.807169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.407169 (E_RNA) where: Base-Base interactions energy: -565.090 where: short stacking energy: -263.585 Base-Backbone interact. energy: 1.715 local terms energy: -273.032202 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -71.289 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -933.232531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.232531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.432531 (E_RNA) where: Base-Base interactions energy: -559.688 where: short stacking energy: -239.777 Base-Backbone interact. energy: -1.162 local terms energy: -253.582124 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -62.981 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -813.768653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.768653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.968653 (E_RNA) where: Base-Base interactions energy: -467.629 where: short stacking energy: -198.859 Base-Backbone interact. energy: -0.861 local terms energy: -226.478460 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: -118.800 (S_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: 198 Temperature: 1.200000 Total energy: -768.556936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.556936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.156936 (E_RNA) where: Base-Base interactions energy: -422.790 where: short stacking energy: -206.491 Base-Backbone interact. energy: 1.785 local terms energy: -225.151880 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -746.661769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.661769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.261769 (E_RNA) where: Base-Base interactions energy: -402.139 where: short stacking energy: -186.026 Base-Backbone interact. energy: 1.028 local terms energy: -223.150341 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -722.655278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.655278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.855278 (E_RNA) where: Base-Base interactions energy: -398.851 where: short stacking energy: -174.689 Base-Backbone interact. energy: 2.382 local terms energy: -207.386679 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -716.744296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.744296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.344296 (E_RNA) where: Base-Base interactions energy: -383.878 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.315 local terms energy: -210.151398 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1101.560900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.560900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.960900 (E_RNA) where: Base-Base interactions energy: -687.633 where: short stacking energy: -301.135 Base-Backbone interact. energy: -1.732 local terms energy: -291.595395 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -79.977 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1013.257737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.257737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.657737 (E_RNA) where: Base-Base interactions energy: -622.595 where: short stacking energy: -269.125 Base-Backbone interact. energy: -0.267 local terms energy: -269.795765 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -65.249 Dist. restrs. and SS energy: -120.600 (S_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: 199 Temperature: 1.000000 Total energy: -1049.199115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.199115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.999115 (E_RNA) where: Base-Base interactions energy: -634.430 where: short stacking energy: -280.248 Base-Backbone interact. energy: -0.661 local terms energy: -307.908060 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -57.736 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -87.424 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -959.964400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.964400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.364400 (E_RNA) where: Base-Base interactions energy: -580.430 where: short stacking energy: -264.141 Base-Backbone interact. energy: -1.473 local terms energy: -257.460998 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -76.005 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -924.129687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.129687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.529687 (E_RNA) where: Base-Base interactions energy: -546.978 where: short stacking energy: -241.431 Base-Backbone interact. energy: -1.217 local terms energy: -255.335032 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -64.110 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -851.752947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.752947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.352947 (E_RNA) where: Base-Base interactions energy: -486.230 where: short stacking energy: -219.554 Base-Backbone interact. energy: -1.309 local terms energy: -241.813931 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -55.010 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -769.934720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.934720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.334720 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -191.019 Base-Backbone interact. energy: 1.192 local terms energy: -219.658347 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -748.095386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.095386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.695386 (E_RNA) where: Base-Base interactions energy: -399.118 where: short stacking energy: -184.797 Base-Backbone interact. energy: -1.016 local terms energy: -225.561279 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -734.493726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.493726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.093726 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -170.319 Base-Backbone interact. energy: -0.871 local terms energy: -220.691375 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -722.166653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.166653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.566653 (E_RNA) where: Base-Base interactions energy: -405.206 where: short stacking energy: -180.030 Base-Backbone interact. energy: 0.328 local terms energy: -196.688550 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1093.065945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.065945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.465945 (E_RNA) where: Base-Base interactions energy: -682.418 where: short stacking energy: -301.263 Base-Backbone interact. energy: -2.458 local terms energy: -287.590228 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -65.982 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -81.876 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1036.060029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.060029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.660029 (E_RNA) where: Base-Base interactions energy: -641.492 where: short stacking energy: -279.640 Base-Backbone interact. energy: -2.445 local terms energy: -269.723152 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -71.616 Dist. restrs. and SS energy: -122.400 (S_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: 200 Temperature: 1.000000 Total energy: -978.866707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.866707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.266707 (E_RNA) where: Base-Base interactions energy: -591.185 where: short stacking energy: -255.813 Base-Backbone interact. energy: -1.410 local terms energy: -265.671661 where: bonds (distance) C4'-P energy: -55.139 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -70.597 Dist. restrs. and SS energy: -120.600 (S_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: 200 Temperature: 1.050000 Total energy: -1023.431475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.431475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.031475 (E_RNA) where: Base-Base interactions energy: -633.941 where: short stacking energy: -289.847 Base-Backbone interact. energy: 0.068 local terms energy: -285.158195 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -86.656 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -920.643507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.643507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.843507 (E_RNA) where: Base-Base interactions energy: -542.844 where: short stacking energy: -242.441 Base-Backbone interact. energy: -0.648 local terms energy: -258.351007 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -59.940 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -859.104021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.104021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.504021 (E_RNA) where: Base-Base interactions energy: -496.744 where: short stacking energy: -232.712 Base-Backbone interact. energy: -3.253 local terms energy: -238.507627 where: bonds (distance) C4'-P energy: -55.181 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -739.042952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.042952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.442952 (E_RNA) where: Base-Base interactions energy: -396.066 where: short stacking energy: -171.453 Base-Backbone interact. energy: 6.313 local terms energy: -228.689653 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -756.484698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.484698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.884698 (E_RNA) where: Base-Base interactions energy: -437.503 where: short stacking energy: -194.420 Base-Backbone interact. energy: 0.789 local terms energy: -199.170916 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -57.168 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: -120.600 (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: 200 Temperature: 1.300000 Total energy: -721.239605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.239605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.839605 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -175.865 Base-Backbone interact. energy: -1.478 local terms energy: -197.093771 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -685.824935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.824935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.824935 (E_RNA) where: Base-Base interactions energy: -381.025 where: short stacking energy: -181.478 Base-Backbone interact. energy: -1.664 local terms energy: -186.135234 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1082.633510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.633510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.033510 (E_RNA) where: Base-Base interactions energy: -670.031 where: short stacking energy: -289.322 Base-Backbone interact. energy: -0.657 local terms energy: -291.345741 where: bonds (distance) C4'-P energy: -54.101 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -64.290 flat angles P-C4'-P energy: -47.428 tors. eta vs tors. theta energy: -80.505 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1042.995383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.995383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.395383 (E_RNA) where: Base-Base interactions energy: -651.519 where: short stacking energy: -288.030 Base-Backbone interact. energy: 0.817 local terms energy: -271.693220 where: bonds (distance) C4'-P energy: -56.013 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -75.162 Dist. restrs. and SS energy: -120.600 (S_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: 201 Temperature: 1.000000 Total energy: -990.717017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.717017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.117017 (E_RNA) where: Base-Base interactions energy: -576.261 where: short stacking energy: -268.682 Base-Backbone interact. energy: -1.298 local terms energy: -292.557967 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -75.194 Dist. restrs. and SS energy: -120.600 (S_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: 201 Temperature: 1.050000 Total energy: -1021.491628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.491628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.491628 (E_RNA) where: Base-Base interactions energy: -638.872 where: short stacking energy: -293.193 Base-Backbone interact. energy: -0.797 local terms energy: -282.822455 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -48.878 tors. eta vs tors. theta energy: -78.030 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -909.309519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.309519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.709519 (E_RNA) where: Base-Base interactions energy: -538.470 where: short stacking energy: -243.963 Base-Backbone interact. energy: -0.905 local terms energy: -249.334907 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -63.451 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -58.731 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -832.236280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.236280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.436280 (E_RNA) where: Base-Base interactions energy: -469.876 where: short stacking energy: -206.834 Base-Backbone interact. energy: -1.019 local terms energy: -242.540664 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: -118.800 (S_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: 201 Temperature: 1.200000 Total energy: -758.001957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.001957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.401957 (E_RNA) where: Base-Base interactions energy: -416.633 where: short stacking energy: -194.126 Base-Backbone interact. energy: 1.772 local terms energy: -222.541196 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -737.446910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.446910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.846910 (E_RNA) where: Base-Base interactions energy: -408.386 where: short stacking energy: -171.858 Base-Backbone interact. energy: 1.046 local terms energy: -209.507279 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: -120.600 (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: 201 Temperature: 1.300000 Total energy: -702.045953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.045953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.845953 (E_RNA) where: Base-Base interactions energy: -375.433 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.358 local terms energy: -211.053983 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -700.073815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.073815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.273815 (E_RNA) where: Base-Base interactions energy: -392.081 where: short stacking energy: -173.729 Base-Backbone interact. energy: 2.936 local terms energy: -192.128705 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1103.207911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.207911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.807911 (E_RNA) where: Base-Base interactions energy: -686.034 where: short stacking energy: -288.766 Base-Backbone interact. energy: -1.029 local terms energy: -293.744472 where: bonds (distance) C4'-P energy: -56.383 bonds (distance) P-C4' energy: -59.913 flat angles C4'-P-C4' energy: -63.770 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -78.981 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1022.513726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.513726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.113726 (E_RNA) where: Base-Base interactions energy: -628.755 where: short stacking energy: -280.323 Base-Backbone interact. energy: -1.786 local terms energy: -269.572662 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -65.141 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: -122.400 (S_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: 202 Temperature: 1.000000 Total energy: -1027.820974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.820974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.220974 (E_RNA) where: Base-Base interactions energy: -636.633 where: short stacking energy: -287.244 Base-Backbone interact. energy: -1.018 local terms energy: -287.570161 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -67.476 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -79.693 Dist. restrs. and SS energy: -102.600 (S_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: 202 Temperature: 1.050000 Total energy: -952.048296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.048296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.448296 (E_RNA) where: Base-Base interactions energy: -564.874 where: short stacking energy: -237.846 Base-Backbone interact. energy: -0.739 local terms energy: -265.835254 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -61.059 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -63.737 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -913.648764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.648764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.248764 (E_RNA) where: Base-Base interactions energy: -531.394 where: short stacking energy: -245.364 Base-Backbone interact. energy: -0.347 local terms energy: -259.507752 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -64.109 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -826.220558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.220558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.620558 (E_RNA) where: Base-Base interactions energy: -469.459 where: short stacking energy: -211.209 Base-Backbone interact. energy: -0.800 local terms energy: -235.361116 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -54.372 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -765.376258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.376258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.176258 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -203.017 Base-Backbone interact. energy: -0.661 local terms energy: -221.154309 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -734.648455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.648455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.648455 (E_RNA) where: Base-Base interactions energy: -391.019 where: short stacking energy: -178.783 Base-Backbone interact. energy: -3.796 local terms energy: -222.832985 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -715.493739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.493739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.493739 (E_RNA) where: Base-Base interactions energy: -400.886 where: short stacking energy: -189.411 Base-Backbone interact. energy: -0.893 local terms energy: -196.714961 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -702.415765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.415765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.215765 (E_RNA) where: Base-Base interactions energy: -389.358 where: short stacking energy: -168.034 Base-Backbone interact. energy: 1.180 local terms energy: -199.038190 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -58.053 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1127.558287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.558287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.158287 (E_RNA) where: Base-Base interactions energy: -718.121 where: short stacking energy: -309.234 Base-Backbone interact. energy: 2.201 local terms energy: -289.237756 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -64.080 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -81.894 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1047.458537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.458537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.858537 (E_RNA) where: Base-Base interactions energy: -640.966 where: short stacking energy: -286.458 Base-Backbone interact. energy: -0.918 local terms energy: -302.975311 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -64.324 flat angles P-C4'-P energy: -47.099 tors. eta vs tors. theta energy: -86.189 Dist. restrs. and SS energy: -102.600 (S_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: 203 Temperature: 1.000000 Total energy: -1011.428518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.428518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.028518 (E_RNA) where: Base-Base interactions energy: -626.312 where: short stacking energy: -278.405 Base-Backbone interact. energy: -1.195 local terms energy: -261.521821 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -68.920 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -950.112204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.112204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.312204 (E_RNA) where: Base-Base interactions energy: -571.419 where: short stacking energy: -270.260 Base-Backbone interact. energy: -1.220 local terms energy: -258.673151 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -72.074 Dist. restrs. and SS energy: -118.800 (S_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: 203 Temperature: 1.100000 Total energy: -937.124219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.124219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.724219 (E_RNA) where: Base-Base interactions energy: -561.338 where: short stacking energy: -248.830 Base-Backbone interact. energy: -0.685 local terms energy: -252.700946 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -69.124 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -852.348547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.348547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.948547 (E_RNA) where: Base-Base interactions energy: -473.110 where: short stacking energy: -230.561 Base-Backbone interact. energy: -0.845 local terms energy: -255.993764 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -768.589165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.589165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.189165 (E_RNA) where: Base-Base interactions energy: -457.600 where: short stacking energy: -211.853 Base-Backbone interact. energy: -0.288 local terms energy: -188.300587 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -735.595549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.595549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.595549 (E_RNA) where: Base-Base interactions energy: -402.077 where: short stacking energy: -186.744 Base-Backbone interact. energy: -1.116 local terms energy: -215.402699 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -697.947349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.947349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.947349 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -161.347 Base-Backbone interact. energy: -1.710 local terms energy: -195.957241 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -701.850416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.850416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.250416 (E_RNA) where: Base-Base interactions energy: -391.125 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.655 local terms energy: -189.469524 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1123.060317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.060317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.660317 (E_RNA) where: Base-Base interactions energy: -696.966 where: short stacking energy: -291.445 Base-Backbone interact. energy: -1.788 local terms energy: -301.905567 where: bonds (distance) C4'-P energy: -59.807 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -80.135 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1049.013791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.013791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.613791 (E_RNA) where: Base-Base interactions energy: -659.141 where: short stacking energy: -271.921 Base-Backbone interact. energy: -3.411 local terms energy: -282.061871 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -58.692 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -85.261 Dist. restrs. and SS energy: -104.400 (S_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: 204 Temperature: 1.000000 Total energy: -975.269351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.269351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.469351 (E_RNA) where: Base-Base interactions energy: -584.319 where: short stacking energy: -258.280 Base-Backbone interact. energy: -0.842 local terms energy: -271.308437 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -41.354 tors. eta vs tors. theta energy: -63.304 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -967.887583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.887583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.287583 (E_RNA) where: Base-Base interactions energy: -585.534 where: short stacking energy: -277.359 Base-Backbone interact. energy: -2.433 local terms energy: -259.320656 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -57.465 flat angles P-C4'-P energy: -42.829 tors. eta vs tors. theta energy: -74.546 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -956.346388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.346388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.746388 (E_RNA) where: Base-Base interactions energy: -569.347 where: short stacking energy: -276.500 Base-Backbone interact. energy: -1.524 local terms energy: -264.875537 where: bonds (distance) C4'-P energy: -54.679 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -73.995 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -833.763663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.763663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.163663 (E_RNA) where: Base-Base interactions energy: -484.734 where: short stacking energy: -204.957 Base-Backbone interact. energy: -1.668 local terms energy: -226.760973 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -57.626 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -772.591118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.591118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.991118 (E_RNA) where: Base-Base interactions energy: -434.229 where: short stacking energy: -201.277 Base-Backbone interact. energy: 0.500 local terms energy: -218.262578 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -738.523619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.523619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.923619 (E_RNA) where: Base-Base interactions energy: -402.256 where: short stacking energy: -181.355 Base-Backbone interact. energy: -1.208 local terms energy: -214.459320 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: -120.600 (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: 204 Temperature: 1.300000 Total energy: -713.456566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.456566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.656566 (E_RNA) where: Base-Base interactions energy: -393.907 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.460 local terms energy: -200.290180 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -697.852701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.852701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.052701 (E_RNA) where: Base-Base interactions energy: -368.349 where: short stacking energy: -154.721 Base-Backbone interact. energy: -1.578 local terms energy: -209.125590 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1111.629717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.629717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.229717 (E_RNA) where: Base-Base interactions energy: -685.039 where: short stacking energy: -294.719 Base-Backbone interact. energy: -3.185 local terms energy: -301.006636 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -60.573 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -84.544 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1035.324609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.324609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.924609 (E_RNA) where: Base-Base interactions energy: -648.144 where: short stacking energy: -281.633 Base-Backbone interact. energy: -0.552 local terms energy: -282.228598 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -54.366 flat angles C4'-P-C4' energy: -62.364 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -80.277 Dist. restrs. and SS energy: -104.400 (S_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: 205 Temperature: 1.000000 Total energy: -994.637609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.637609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.237609 (E_RNA) where: Base-Base interactions energy: -584.485 where: short stacking energy: -253.084 Base-Backbone interact. energy: 0.576 local terms energy: -288.328449 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -59.711 flat angles C4'-P-C4' energy: -63.674 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -69.203 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -956.541866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.541866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.941866 (E_RNA) where: Base-Base interactions energy: -561.986 where: short stacking energy: -267.723 Base-Backbone interact. energy: -0.056 local terms energy: -273.899832 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -69.221 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -954.895625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.895625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.495625 (E_RNA) where: Base-Base interactions energy: -582.767 where: short stacking energy: -260.654 Base-Backbone interact. energy: -2.722 local terms energy: -247.007209 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -65.723 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -846.675194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.675194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.875194 (E_RNA) where: Base-Base interactions energy: -470.579 where: short stacking energy: -210.358 Base-Backbone interact. energy: 0.983 local terms energy: -258.279199 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -59.365 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: -118.800 (S_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: 205 Temperature: 1.200000 Total energy: -767.721862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.721862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.921862 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -192.320 Base-Backbone interact. energy: -0.946 local terms energy: -226.304616 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -727.502710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.502710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.702710 (E_RNA) where: Base-Base interactions energy: -402.512 where: short stacking energy: -189.882 Base-Backbone interact. energy: -1.211 local terms energy: -204.979707 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: -118.800 (S_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: -691.886583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.886583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.886583 (E_RNA) where: Base-Base interactions energy: -377.876 where: short stacking energy: -161.154 Base-Backbone interact. energy: -2.095 local terms energy: -194.916136 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: -117.000 (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: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -686.264040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.264040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.264040 (E_RNA) where: Base-Base interactions energy: -366.504 where: short stacking energy: -153.502 Base-Backbone interact. energy: -3.578 local terms energy: -199.182585 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1100.642149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.642149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.042149 (E_RNA) where: Base-Base interactions energy: -686.130 where: short stacking energy: -286.738 Base-Backbone interact. energy: -2.152 local terms energy: -291.760565 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -86.098 Dist. restrs. and SS energy: -120.600 (S_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: 206 Temperature: 0.950000 Total energy: -1067.227605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.227605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.027605 (E_RNA) where: Base-Base interactions energy: -663.082 where: short stacking energy: -290.804 Base-Backbone interact. energy: -0.672 local terms energy: -297.274037 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -88.241 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -988.151281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.151281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.551281 (E_RNA) where: Base-Base interactions energy: -596.761 where: short stacking energy: -283.274 Base-Backbone interact. energy: -0.378 local terms energy: -270.412564 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -76.605 Dist. restrs. and SS energy: -120.600 (S_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: 206 Temperature: 1.050000 Total energy: -979.292185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.292185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.492185 (E_RNA) where: Base-Base interactions energy: -589.997 where: short stacking energy: -252.094 Base-Backbone interact. energy: -1.464 local terms energy: -269.030937 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -63.815 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -64.649 Dist. restrs. and SS energy: -118.800 (S_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: 206 Temperature: 1.100000 Total energy: -962.370179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.370179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.770179 (E_RNA) where: Base-Base interactions energy: -582.056 where: short stacking energy: -256.925 Base-Backbone interact. energy: -0.460 local terms energy: -259.254082 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -65.874 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -853.717068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.717068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.117068 (E_RNA) where: Base-Base interactions energy: -492.804 where: short stacking energy: -226.366 Base-Backbone interact. energy: -0.293 local terms energy: -240.020529 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -57.223 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -767.507441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.507441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.107441 (E_RNA) where: Base-Base interactions energy: -444.189 where: short stacking energy: -220.940 Base-Backbone interact. energy: 0.078 local terms energy: -200.996920 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -726.354135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.354135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.754135 (E_RNA) where: Base-Base interactions energy: -400.322 where: short stacking energy: -179.105 Base-Backbone interact. energy: 2.394 local terms energy: -207.826038 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: -120.600 (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: 206 Temperature: 1.300000 Total energy: -685.730720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.730720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130720 (E_RNA) where: Base-Base interactions energy: -383.877 where: short stacking energy: -169.302 Base-Backbone interact. energy: -2.451 local terms energy: -187.803007 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -701.436036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.436036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.036036 (E_RNA) where: Base-Base interactions energy: -387.373 where: short stacking energy: -165.173 Base-Backbone interact. energy: 0.676 local terms energy: -192.338788 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1102.999318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.999318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.599318 (E_RNA) where: Base-Base interactions energy: -693.799 where: short stacking energy: -290.585 Base-Backbone interact. energy: 0.217 local terms energy: -287.017425 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -82.344 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1055.994697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.994697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.794697 (E_RNA) where: Base-Base interactions energy: -653.602 where: short stacking energy: -300.068 Base-Backbone interact. energy: -1.429 local terms energy: -294.763650 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -60.597 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -83.038 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -982.901581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.901581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.501581 (E_RNA) where: Base-Base interactions energy: -592.756 where: short stacking energy: -259.772 Base-Backbone interact. energy: -0.632 local terms energy: -267.114343 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -69.553 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -960.518637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.518637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.718637 (E_RNA) where: Base-Base interactions energy: -592.169 where: short stacking energy: -255.093 Base-Backbone interact. energy: -0.725 local terms energy: -248.824438 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -63.614 Dist. restrs. and SS energy: -118.800 (S_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: 207 Temperature: 1.100000 Total energy: -951.142046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.142046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.742046 (E_RNA) where: Base-Base interactions energy: -578.643 where: short stacking energy: -266.340 Base-Backbone interact. energy: -0.702 local terms energy: -249.396998 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -69.107 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -843.615764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.615764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.015764 (E_RNA) where: Base-Base interactions energy: -490.507 where: short stacking energy: -230.255 Base-Backbone interact. energy: -0.316 local terms energy: -232.193013 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -56.876 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -764.288107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.288107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.688107 (E_RNA) where: Base-Base interactions energy: -419.112 where: short stacking energy: -199.806 Base-Backbone interact. energy: 2.255 local terms energy: -226.831083 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -53.352 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -733.412491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.412491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.412491 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -169.718 Base-Backbone interact. energy: 3.048 local terms energy: -214.242348 where: bonds (distance) C4'-P energy: -52.523 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -730.930164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.930164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.330164 (E_RNA) where: Base-Base interactions energy: -400.262 where: short stacking energy: -180.276 Base-Backbone interact. energy: -1.497 local terms energy: -208.571781 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -702.845236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.845236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.045236 (E_RNA) where: Base-Base interactions energy: -375.658 where: short stacking energy: -168.579 Base-Backbone interact. energy: -2.142 local terms energy: -206.245347 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1092.063060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.063060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.663060 (E_RNA) where: Base-Base interactions energy: -676.108 where: short stacking energy: -278.532 Base-Backbone interact. energy: -0.709 local terms energy: -292.846950 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -56.409 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -82.083 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1066.515391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.515391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.115391 (E_RNA) where: Base-Base interactions energy: -665.150 where: short stacking energy: -300.247 Base-Backbone interact. energy: -0.619 local terms energy: -296.345973 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -56.742 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -82.906 Dist. restrs. and SS energy: -104.400 (S_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: 208 Temperature: 1.000000 Total energy: -985.726840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.726840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.326840 (E_RNA) where: Base-Base interactions energy: -583.134 where: short stacking energy: -270.945 Base-Backbone interact. energy: -1.217 local terms energy: -278.976074 where: bonds (distance) C4'-P energy: -59.878 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -70.741 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -981.307142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.307142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.707142 (E_RNA) where: Base-Base interactions energy: -596.355 where: short stacking energy: -269.201 Base-Backbone interact. energy: -1.828 local terms energy: -262.524147 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -70.971 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -963.488686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.488686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.488686 (E_RNA) where: Base-Base interactions energy: -586.545 where: short stacking energy: -260.396 Base-Backbone interact. energy: 1.652 local terms energy: -261.595557 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -831.763730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.763730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.763730 (E_RNA) where: Base-Base interactions energy: -511.670 where: short stacking energy: -226.079 Base-Backbone interact. energy: -0.373 local terms energy: -202.721383 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: -117.000 (S_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: 208 Temperature: 1.200000 Total energy: -758.086971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.086971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.086971 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -201.494 Base-Backbone interact. energy: 0.157 local terms energy: -219.088878 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -751.623519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.623519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.823519 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -181.081 Base-Backbone interact. energy: -0.375 local terms energy: -231.296226 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -730.707400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.707400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.907400 (E_RNA) where: Base-Base interactions energy: -419.457 where: short stacking energy: -188.553 Base-Backbone interact. energy: -0.237 local terms energy: -192.213576 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -713.590307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.590307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.990307 (E_RNA) where: Base-Base interactions energy: -397.629 where: short stacking energy: -186.062 Base-Backbone interact. energy: -2.708 local terms energy: -201.654229 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1088.639722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.639722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.239722 (E_RNA) where: Base-Base interactions energy: -698.126 where: short stacking energy: -299.066 Base-Backbone interact. energy: -1.753 local terms energy: -266.360869 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -76.770 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1038.881455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.881455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.081455 (E_RNA) where: Base-Base interactions energy: -638.598 where: short stacking energy: -295.066 Base-Backbone interact. energy: -0.520 local terms energy: -298.963552 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -66.559 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -86.745 Dist. restrs. and SS energy: -100.800 (S_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: 209 Temperature: 1.000000 Total energy: -972.997562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.997562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.597562 (E_RNA) where: Base-Base interactions energy: -567.419 where: short stacking energy: -253.801 Base-Backbone interact. energy: 0.083 local terms energy: -283.262296 where: bonds (distance) C4'-P energy: -56.574 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -66.767 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -71.153 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -989.732219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.732219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.132219 (E_RNA) where: Base-Base interactions energy: -604.479 where: short stacking energy: -263.784 Base-Backbone interact. energy: -2.018 local terms energy: -262.635433 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -70.884 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -938.565066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.565066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.165066 (E_RNA) where: Base-Base interactions energy: -573.379 where: short stacking energy: -251.828 Base-Backbone interact. energy: 0.175 local terms energy: -242.960967 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -64.412 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -827.446893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.446893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.046893 (E_RNA) where: Base-Base interactions energy: -477.722 where: short stacking energy: -216.175 Base-Backbone interact. energy: -3.817 local terms energy: -223.508240 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -783.370550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.370550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.570550 (E_RNA) where: Base-Base interactions energy: -434.090 where: short stacking energy: -210.732 Base-Backbone interact. energy: -1.045 local terms energy: -229.435412 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -745.021205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.021205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.621205 (E_RNA) where: Base-Base interactions energy: -403.192 where: short stacking energy: -186.338 Base-Backbone interact. energy: -0.537 local terms energy: -218.892761 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -724.148236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.148236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.748236 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -185.452 Base-Backbone interact. energy: -0.732 local terms energy: -188.404647 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -660.867902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.867902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.267902 (E_RNA) where: Base-Base interactions energy: -347.560 where: short stacking energy: -147.660 Base-Backbone interact. energy: -2.539 local terms energy: -199.168446 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1094.904153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.904153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.304153 (E_RNA) where: Base-Base interactions energy: -676.320 where: short stacking energy: -301.516 Base-Backbone interact. energy: -1.505 local terms energy: -296.478867 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -85.198 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1040.901119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.901119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.701119 (E_RNA) where: Base-Base interactions energy: -639.560 where: short stacking energy: -302.595 Base-Backbone interact. energy: -0.748 local terms energy: -294.393147 where: bonds (distance) C4'-P energy: -62.830 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -63.407 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -83.693 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -995.851787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.851787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.451787 (E_RNA) where: Base-Base interactions energy: -605.593 where: short stacking energy: -263.105 Base-Backbone interact. energy: -1.727 local terms energy: -266.131783 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -63.316 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -966.660721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.660721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.060721 (E_RNA) where: Base-Base interactions energy: -578.488 where: short stacking energy: -260.050 Base-Backbone interact. energy: -0.562 local terms energy: -267.010860 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -43.662 tors. eta vs tors. theta energy: -70.660 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -919.461206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.461206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.061206 (E_RNA) where: Base-Base interactions energy: -555.533 where: short stacking energy: -242.981 Base-Backbone interact. energy: -2.117 local terms energy: -239.410529 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -807.678550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.678550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.078550 (E_RNA) where: Base-Base interactions energy: -440.826 where: short stacking energy: -217.183 Base-Backbone interact. energy: -0.960 local terms energy: -245.293174 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -54.644 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -783.663034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.663034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.063034 (E_RNA) where: Base-Base interactions energy: -433.031 where: short stacking energy: -208.196 Base-Backbone interact. energy: 0.528 local terms energy: -230.559988 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -738.606433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.606433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.806433 (E_RNA) where: Base-Base interactions energy: -396.673 where: short stacking energy: -177.662 Base-Backbone interact. energy: -2.314 local terms energy: -220.819357 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -729.966879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.966879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.366879 (E_RNA) where: Base-Base interactions energy: -384.741 where: short stacking energy: -161.034 Base-Backbone interact. energy: 0.292 local terms energy: -224.918463 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -669.455447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.455447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.055447 (E_RNA) where: Base-Base interactions energy: -357.298 where: short stacking energy: -159.481 Base-Backbone interact. energy: 1.353 local terms energy: -200.110233 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1070.140245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.140245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.740245 (E_RNA) where: Base-Base interactions energy: -656.746 where: short stacking energy: -272.071 Base-Backbone interact. energy: -2.662 local terms energy: -288.332359 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -80.479 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1046.985076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.985076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.585076 (E_RNA) where: Base-Base interactions energy: -635.954 where: short stacking energy: -286.564 Base-Backbone interact. energy: -2.050 local terms energy: -304.581630 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -89.794 Dist. restrs. and SS energy: -104.400 (S_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: 211 Temperature: 1.000000 Total energy: -1000.378657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.378657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.778657 (E_RNA) where: Base-Base interactions energy: -611.752 where: short stacking energy: -275.183 Base-Backbone interact. energy: -1.145 local terms energy: -266.881985 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -69.500 Dist. restrs. and SS energy: -120.600 (S_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: 211 Temperature: 1.050000 Total energy: -967.790865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.790865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.790865 (E_RNA) where: Base-Base interactions energy: -584.668 where: short stacking energy: -280.064 Base-Backbone interact. energy: -0.175 local terms energy: -265.947154 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -77.495 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -919.960880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.960880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.160880 (E_RNA) where: Base-Base interactions energy: -555.318 where: short stacking energy: -227.993 Base-Backbone interact. energy: -2.943 local terms energy: -242.899681 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -797.361596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.361596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.961596 (E_RNA) where: Base-Base interactions energy: -440.939 where: short stacking energy: -209.243 Base-Backbone interact. energy: 3.278 local terms energy: -246.300209 where: bonds (distance) C4'-P energy: -58.840 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -765.629175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.629175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.829175 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -200.886 Base-Backbone interact. energy: -1.882 local terms energy: -217.695760 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -759.334036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.334036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.334036 (E_RNA) where: Base-Base interactions energy: -426.134 where: short stacking energy: -201.930 Base-Backbone interact. energy: -1.593 local terms energy: -214.607354 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: -117.000 (S_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: 211 Temperature: 1.300000 Total energy: -725.613089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.613089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.213089 (E_RNA) where: Base-Base interactions energy: -398.751 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.789 local terms energy: -212.673300 where: bonds (distance) C4'-P energy: -54.692 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -687.315381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.315381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.115381 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -167.036 Base-Backbone interact. energy: 1.002 local terms energy: -196.466500 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1056.833338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.833338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.633338 (E_RNA) where: Base-Base interactions energy: -652.487 where: short stacking energy: -298.727 Base-Backbone interact. energy: 0.306 local terms energy: -298.451965 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -89.249 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1070.924870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.924870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.324870 (E_RNA) where: Base-Base interactions energy: -655.662 where: short stacking energy: -284.604 Base-Backbone interact. energy: -0.796 local terms energy: -293.866271 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -50.629 tors. eta vs tors. theta energy: -82.215 Dist. restrs. and SS energy: -120.600 (S_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: 212 Temperature: 1.000000 Total energy: -1005.402329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.402329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.002329 (E_RNA) where: Base-Base interactions energy: -607.643 where: short stacking energy: -263.884 Base-Backbone interact. energy: -0.403 local terms energy: -274.956371 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -73.121 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -951.441087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.441087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.041087 (E_RNA) where: Base-Base interactions energy: -544.725 where: short stacking energy: -232.903 Base-Backbone interact. energy: -1.701 local terms energy: -282.614892 where: bonds (distance) C4'-P energy: -65.125 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -49.172 tors. eta vs tors. theta energy: -65.594 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -938.661073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.661073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.261073 (E_RNA) where: Base-Base interactions energy: -565.543 where: short stacking energy: -237.156 Base-Backbone interact. energy: 1.863 local terms energy: -252.580628 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -61.056 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -804.083921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.083921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.683921 (E_RNA) where: Base-Base interactions energy: -455.517 where: short stacking energy: -222.366 Base-Backbone interact. energy: -0.981 local terms energy: -225.186419 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -792.909729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.909729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.109729 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -205.294 Base-Backbone interact. energy: -0.403 local terms energy: -250.480454 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -750.602086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.602086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.802086 (E_RNA) where: Base-Base interactions energy: -407.770 where: short stacking energy: -180.801 Base-Backbone interact. energy: 1.620 local terms energy: -225.652059 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: -118.800 (S_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: 212 Temperature: 1.300000 Total energy: -706.027123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.027123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.027123 (E_RNA) where: Base-Base interactions energy: -390.725 where: short stacking energy: -168.906 Base-Backbone interact. energy: 0.389 local terms energy: -198.691432 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -705.385534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.385534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.185534 (E_RNA) where: Base-Base interactions energy: -376.800 where: short stacking energy: -176.205 Base-Backbone interact. energy: -1.737 local terms energy: -211.648886 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1068.584131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.584131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.384131 (E_RNA) where: Base-Base interactions energy: -667.519 where: short stacking energy: -293.593 Base-Backbone interact. energy: -0.947 local terms energy: -293.917966 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -84.771 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1091.654509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.654509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.054509 (E_RNA) where: Base-Base interactions energy: -691.021 where: short stacking energy: -305.098 Base-Backbone interact. energy: -1.366 local terms energy: -278.667120 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -90.887 Dist. restrs. and SS energy: -120.600 (S_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: 213 Temperature: 1.000000 Total energy: -982.397911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.397911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.997911 (E_RNA) where: Base-Base interactions energy: -599.978 where: short stacking energy: -247.683 Base-Backbone interact. energy: 3.528 local terms energy: -263.548434 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -57.546 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -950.198122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.198122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.598122 (E_RNA) where: Base-Base interactions energy: -571.384 where: short stacking energy: -261.330 Base-Backbone interact. energy: -0.378 local terms energy: -257.836365 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -59.027 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -64.200 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -933.373477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.373477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.973477 (E_RNA) where: Base-Base interactions energy: -572.631 where: short stacking energy: -255.948 Base-Backbone interact. energy: -1.097 local terms energy: -237.245865 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -67.826 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -798.145720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.145720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.745720 (E_RNA) where: Base-Base interactions energy: -461.491 where: short stacking energy: -206.651 Base-Backbone interact. energy: -0.114 local terms energy: -214.141424 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -752.764929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.764929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.964929 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -191.645 Base-Backbone interact. energy: -0.745 local terms energy: -205.658057 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -740.905205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.905205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.505205 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -182.300 Base-Backbone interact. energy: -0.666 local terms energy: -209.084535 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -59.751 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -700.330337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.330337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.730337 (E_RNA) where: Base-Base interactions energy: -389.180 where: short stacking energy: -161.703 Base-Backbone interact. energy: -2.565 local terms energy: -187.984703 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -26.657 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -700.866374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.866374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066374 (E_RNA) where: Base-Base interactions energy: -394.502 where: short stacking energy: -185.258 Base-Backbone interact. energy: 2.176 local terms energy: -189.740221 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1087.264210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.264210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.864210 (E_RNA) where: Base-Base interactions energy: -669.959 where: short stacking energy: -281.658 Base-Backbone interact. energy: -1.647 local terms energy: -293.258773 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -58.016 flat angles C4'-P-C4' energy: -63.942 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -77.420 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1043.863583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.863583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.263583 (E_RNA) where: Base-Base interactions energy: -660.736 where: short stacking energy: -305.561 Base-Backbone interact. energy: 0.587 local terms energy: -281.114306 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -60.932 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -86.495 Dist. restrs. and SS energy: -102.600 (S_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: 214 Temperature: 1.000000 Total energy: -976.320900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.320900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.920900 (E_RNA) where: Base-Base interactions energy: -589.338 where: short stacking energy: -266.973 Base-Backbone interact. energy: 0.277 local terms energy: -264.860272 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -72.513 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -992.630624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.630624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.030624 (E_RNA) where: Base-Base interactions energy: -611.658 where: short stacking energy: -272.460 Base-Backbone interact. energy: -1.258 local terms energy: -259.114502 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -58.679 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -66.326 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -925.354437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.354437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.954437 (E_RNA) where: Base-Base interactions energy: -558.791 where: short stacking energy: -233.824 Base-Backbone interact. energy: -2.971 local terms energy: -241.192802 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -60.683 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -63.829 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -793.693195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.693195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.293195 (E_RNA) where: Base-Base interactions energy: -446.829 where: short stacking energy: -207.610 Base-Backbone interact. energy: -0.645 local terms energy: -223.819233 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -778.494867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.494867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.894867 (E_RNA) where: Base-Base interactions energy: -427.225 where: short stacking energy: -200.458 Base-Backbone interact. energy: -0.480 local terms energy: -230.189720 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -741.320706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.320706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.120706 (E_RNA) where: Base-Base interactions energy: -407.752 where: short stacking energy: -202.114 Base-Backbone interact. energy: -0.684 local terms energy: -217.683963 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -722.707670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.707670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.707670 (E_RNA) where: Base-Base interactions energy: -386.891 where: short stacking energy: -182.909 Base-Backbone interact. energy: -0.215 local terms energy: -218.601589 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -722.416984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.016984 (E_RNA) where: Base-Base interactions energy: -395.861 where: short stacking energy: -165.647 Base-Backbone interact. energy: 6.245 local terms energy: -210.400442 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1122.532837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.532837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.932837 (E_RNA) where: Base-Base interactions energy: -701.577 where: short stacking energy: -301.297 Base-Backbone interact. energy: -2.074 local terms energy: -298.281650 where: bonds (distance) C4'-P energy: -58.988 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -84.078 Dist. restrs. and SS energy: -120.600 (S_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: 215 Temperature: 0.950000 Total energy: -1046.489195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.489195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.889195 (E_RNA) where: Base-Base interactions energy: -650.951 where: short stacking energy: -294.097 Base-Backbone interact. energy: -1.077 local terms energy: -291.861173 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -80.230 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -977.167987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.167987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.167987 (E_RNA) where: Base-Base interactions energy: -586.582 where: short stacking energy: -260.260 Base-Backbone interact. energy: -1.571 local terms energy: -272.014695 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -73.865 Dist. restrs. and SS energy: -117.000 (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: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -935.035043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.035043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.635043 (E_RNA) where: Base-Base interactions energy: -556.294 where: short stacking energy: -248.611 Base-Backbone interact. energy: -0.357 local terms energy: -255.983830 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -57.125 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -61.779 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -948.656133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.656133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.656133 (E_RNA) where: Base-Base interactions energy: -570.731 where: short stacking energy: -269.863 Base-Backbone interact. energy: 0.418 local terms energy: -261.342940 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -68.837 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -781.002210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.002210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.402210 (E_RNA) where: Base-Base interactions energy: -439.341 where: short stacking energy: -209.355 Base-Backbone interact. energy: -0.402 local terms energy: -220.659338 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -750.142345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.142345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.742345 (E_RNA) where: Base-Base interactions energy: -397.841 where: short stacking energy: -180.893 Base-Backbone interact. energy: -0.057 local terms energy: -229.844332 where: bonds (distance) C4'-P energy: -52.048 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -758.486141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.486141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.886141 (E_RNA) where: Base-Base interactions energy: -414.804 where: short stacking energy: -194.198 Base-Backbone interact. energy: -0.483 local terms energy: -222.599323 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -727.105847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.105847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.105847 (E_RNA) where: Base-Base interactions energy: -414.003 where: short stacking energy: -192.509 Base-Backbone interact. energy: 1.346 local terms energy: -197.448960 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -718.092481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.092481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.292481 (E_RNA) where: Base-Base interactions energy: -402.601 where: short stacking energy: -169.259 Base-Backbone interact. energy: 0.071 local terms energy: -196.762036 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1103.097678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.097678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.697678 (E_RNA) where: Base-Base interactions energy: -686.517 where: short stacking energy: -305.873 Base-Backbone interact. energy: -0.666 local terms energy: -293.515298 where: bonds (distance) C4'-P energy: -55.404 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -64.548 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -80.332 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1040.529683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.529683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.729683 (E_RNA) where: Base-Base interactions energy: -655.037 where: short stacking energy: -294.946 Base-Backbone interact. energy: -1.031 local terms energy: -283.660989 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -85.623 Dist. restrs. and SS energy: -100.800 (S_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: 216 Temperature: 1.000000 Total energy: -984.544618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.544618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.144618 (E_RNA) where: Base-Base interactions energy: -594.883 where: short stacking energy: -277.495 Base-Backbone interact. energy: -0.145 local terms energy: -267.116664 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -65.977 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -970.654639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.654639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.254639 (E_RNA) where: Base-Base interactions energy: -569.734 where: short stacking energy: -276.030 Base-Backbone interact. energy: -1.072 local terms energy: -277.448935 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -79.064 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -925.719774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.719774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.119774 (E_RNA) where: Base-Base interactions energy: -561.271 where: short stacking energy: -244.275 Base-Backbone interact. energy: -1.597 local terms energy: -242.251786 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -60.066 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -901.224248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.224248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.224248 (E_RNA) where: Base-Base interactions energy: -528.313 where: short stacking energy: -236.934 Base-Backbone interact. energy: -1.207 local terms energy: -254.703936 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -65.375 Dist. restrs. and SS energy: -117.000 (S_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: 216 Temperature: 1.200000 Total energy: -789.267400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.267400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.467400 (E_RNA) where: Base-Base interactions energy: -445.964 where: short stacking energy: -204.624 Base-Backbone interact. energy: 0.340 local terms energy: -224.843680 where: bonds (distance) C4'-P energy: -59.610 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -714.774932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.774932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.974932 (E_RNA) where: Base-Base interactions energy: -382.234 where: short stacking energy: -179.370 Base-Backbone interact. energy: -4.341 local terms energy: -209.400120 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: -118.800 (S_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: 216 Temperature: 1.300000 Total energy: -710.960117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.960117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160117 (E_RNA) where: Base-Base interactions energy: -391.560 where: short stacking energy: -174.878 Base-Backbone interact. energy: 0.627 local terms energy: -201.227403 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -697.712354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.712354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.112354 (E_RNA) where: Base-Base interactions energy: -368.131 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.635 local terms energy: -208.346221 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1094.772971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.772971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.172971 (E_RNA) where: Base-Base interactions energy: -679.543 where: short stacking energy: -298.225 Base-Backbone interact. energy: -1.399 local terms energy: -293.231570 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -66.545 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -83.545 Dist. restrs. and SS energy: -120.600 (S_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: 217 Temperature: 0.950000 Total energy: -1041.399983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.399983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.999983 (E_RNA) where: Base-Base interactions energy: -644.959 where: short stacking energy: -289.308 Base-Backbone interact. energy: -0.810 local terms energy: -291.231160 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -84.173 Dist. restrs. and SS energy: -104.400 (S_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: 217 Temperature: 1.000000 Total energy: -964.343202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.343202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.743202 (E_RNA) where: Base-Base interactions energy: -575.073 where: short stacking energy: -257.330 Base-Backbone interact. energy: -0.863 local terms energy: -267.807211 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -958.908853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.908853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.508853 (E_RNA) where: Base-Base interactions energy: -577.363 where: short stacking energy: -257.848 Base-Backbone interact. energy: -0.171 local terms energy: -258.974935 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -70.421 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -965.170238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.170238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.570238 (E_RNA) where: Base-Base interactions energy: -571.420 where: short stacking energy: -271.182 Base-Backbone interact. energy: 2.590 local terms energy: -275.740344 where: bonds (distance) C4'-P energy: -57.017 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -60.157 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -78.253 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -913.785267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.785267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.385267 (E_RNA) where: Base-Base interactions energy: -527.565 where: short stacking energy: -231.505 Base-Backbone interact. energy: -2.823 local terms energy: -260.997711 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -59.037 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -68.925 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -765.960176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.960176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.160176 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -203.825 Base-Backbone interact. energy: -0.771 local terms energy: -227.781116 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -732.821325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.821325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.421325 (E_RNA) where: Base-Base interactions energy: -397.756 where: short stacking energy: -181.360 Base-Backbone interact. energy: -3.464 local terms energy: -209.201584 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -694.460171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.460171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.060171 (E_RNA) where: Base-Base interactions energy: -379.939 where: short stacking energy: -150.538 Base-Backbone interact. energy: -1.057 local terms energy: -191.063969 where: bonds (distance) C4'-P energy: -53.544 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -676.070996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.070996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.270996 (E_RNA) where: Base-Base interactions energy: -365.580 where: short stacking energy: -167.671 Base-Backbone interact. energy: -1.861 local terms energy: -198.829926 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1092.937068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.937068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.337068 (E_RNA) where: Base-Base interactions energy: -673.834 where: short stacking energy: -292.228 Base-Backbone interact. energy: -1.417 local terms energy: -297.085505 where: bonds (distance) C4'-P energy: -60.089 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -47.061 tors. eta vs tors. theta energy: -81.535 Dist. restrs. and SS energy: -120.600 (S_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: 218 Temperature: 0.950000 Total energy: -1033.380913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.380913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.180913 (E_RNA) where: Base-Base interactions energy: -650.920 where: short stacking energy: -283.202 Base-Backbone interact. energy: -3.305 local terms energy: -272.955630 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -83.889 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -985.330177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.330177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.930177 (E_RNA) where: Base-Base interactions energy: -570.516 where: short stacking energy: -268.736 Base-Backbone interact. energy: -1.528 local terms energy: -290.886402 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -77.307 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -934.756768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.756768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.956768 (E_RNA) where: Base-Base interactions energy: -562.785 where: short stacking energy: -236.101 Base-Backbone interact. energy: -0.788 local terms energy: -252.383704 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -56.740 Dist. restrs. and SS energy: -118.800 (S_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: 218 Temperature: 1.100000 Total energy: -954.116738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.116738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.116738 (E_RNA) where: Base-Base interactions energy: -578.172 where: short stacking energy: -266.413 Base-Backbone interact. energy: -0.799 local terms energy: -258.146020 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -73.964 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -928.462218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.462218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.462218 (E_RNA) where: Base-Base interactions energy: -560.471 where: short stacking energy: -249.388 Base-Backbone interact. energy: -0.722 local terms energy: -250.269995 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -66.766 Dist. restrs. and SS energy: -117.000 (S_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: 218 Temperature: 1.200000 Total energy: -777.654489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.654489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.654489 (E_RNA) where: Base-Base interactions energy: -427.639 where: short stacking energy: -203.874 Base-Backbone interact. energy: 3.450 local terms energy: -236.464582 where: bonds (distance) C4'-P energy: -57.021 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -58.273 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -726.858584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.858584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.258584 (E_RNA) where: Base-Base interactions energy: -393.107 where: short stacking energy: -169.674 Base-Backbone interact. energy: 1.598 local terms energy: -223.748915 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -59.018 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -702.896341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.896341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.096341 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.533 local terms energy: -206.570910 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -702.426185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.426185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.026185 (E_RNA) where: Base-Base interactions energy: -380.446 where: short stacking energy: -167.766 Base-Backbone interact. energy: -1.188 local terms energy: -198.392617 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1109.339908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.339908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.739908 (E_RNA) where: Base-Base interactions energy: -684.448 where: short stacking energy: -298.860 Base-Backbone interact. energy: -0.929 local terms energy: -303.362899 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -87.712 Dist. restrs. and SS energy: -120.600 (S_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: 219 Temperature: 0.950000 Total energy: -1050.202165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.202165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.202165 (E_RNA) where: Base-Base interactions energy: -652.565 where: short stacking energy: -296.158 Base-Backbone interact. energy: -1.400 local terms energy: -297.237496 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -67.001 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -84.027 Dist. restrs. and SS energy: -99.000 (S_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: 219 Temperature: 1.000000 Total energy: -998.313982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.313982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.913982 (E_RNA) where: Base-Base interactions energy: -609.322 where: short stacking energy: -267.252 Base-Backbone interact. energy: -0.911 local terms energy: -265.680392 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -60.236 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -75.150 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -974.959957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.959957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.359957 (E_RNA) where: Base-Base interactions energy: -586.713 where: short stacking energy: -255.478 Base-Backbone interact. energy: -0.957 local terms energy: -266.689341 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -71.951 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -889.535261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.535261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.135261 (E_RNA) where: Base-Base interactions energy: -523.323 where: short stacking energy: -221.760 Base-Backbone interact. energy: -1.090 local terms energy: -242.722130 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -861.934471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.934471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.334471 (E_RNA) where: Base-Base interactions energy: -495.275 where: short stacking energy: -229.011 Base-Backbone interact. energy: -2.063 local terms energy: -243.996064 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -63.805 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -763.447296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.447296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.647296 (E_RNA) where: Base-Base interactions energy: -438.115 where: short stacking energy: -192.481 Base-Backbone interact. energy: -1.022 local terms energy: -205.510293 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -746.929230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.929230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.329230 (E_RNA) where: Base-Base interactions energy: -442.427 where: short stacking energy: -195.438 Base-Backbone interact. energy: -0.457 local terms energy: -183.445990 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -716.697324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.697324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.697324 (E_RNA) where: Base-Base interactions energy: -399.411 where: short stacking energy: -176.858 Base-Backbone interact. energy: 1.985 local terms energy: -202.271532 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: -117.000 (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: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -716.288017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.288017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.688017 (E_RNA) where: Base-Base interactions energy: -392.246 where: short stacking energy: -176.925 Base-Backbone interact. energy: 1.671 local terms energy: -205.113803 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1096.111312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.111312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.711312 (E_RNA) where: Base-Base interactions energy: -696.063 where: short stacking energy: -308.032 Base-Backbone interact. energy: -2.798 local terms energy: -274.850371 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -64.651 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -84.571 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1032.966644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.966644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.566644 (E_RNA) where: Base-Base interactions energy: -625.488 where: short stacking energy: -264.137 Base-Backbone interact. energy: -2.864 local terms energy: -300.214191 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -64.504 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -84.153 Dist. restrs. and SS energy: -104.400 (S_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: 220 Temperature: 1.000000 Total energy: -985.090177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.090177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.490177 (E_RNA) where: Base-Base interactions energy: -598.129 where: short stacking energy: -265.671 Base-Backbone interact. energy: -1.999 local terms energy: -264.361637 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -57.478 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -77.268 Dist. restrs. and SS energy: -120.600 (S_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: 220 Temperature: 1.050000 Total energy: -959.600537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.600537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.200537 (E_RNA) where: Base-Base interactions energy: -560.421 where: short stacking energy: -258.759 Base-Backbone interact. energy: -2.114 local terms energy: -274.665524 where: bonds (distance) C4'-P energy: -57.742 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -60.997 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -69.219 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -871.075128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.075128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.475128 (E_RNA) where: Base-Base interactions energy: -505.436 where: short stacking energy: -225.799 Base-Backbone interact. energy: -1.114 local terms energy: -243.925490 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -58.609 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -879.941816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.941816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.141816 (E_RNA) where: Base-Base interactions energy: -508.399 where: short stacking energy: -212.855 Base-Backbone interact. energy: -0.824 local terms energy: -251.918830 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -48.237 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -799.659072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.659072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.059072 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -214.501 Base-Backbone interact. energy: -3.143 local terms energy: -242.054760 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -56.444 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -736.569192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.569192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.769192 (E_RNA) where: Base-Base interactions energy: -437.637 where: short stacking energy: -167.638 Base-Backbone interact. energy: 0.787 local terms energy: -180.919363 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: -118.800 (S_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: 220 Temperature: 1.300000 Total energy: -699.827732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.827732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.027732 (E_RNA) where: Base-Base interactions energy: -388.154 where: short stacking energy: -171.241 Base-Backbone interact. energy: 1.705 local terms energy: -194.578422 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -716.786849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.786849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.986849 (E_RNA) where: Base-Base interactions energy: -413.043 where: short stacking energy: -181.461 Base-Backbone interact. energy: 1.407 local terms energy: -186.350031 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1121.239602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.239602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.439602 (E_RNA) where: Base-Base interactions energy: -701.253 where: short stacking energy: -304.142 Base-Backbone interact. energy: -2.079 local terms energy: -299.108334 where: bonds (distance) C4'-P energy: -57.722 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -87.965 Dist. restrs. and SS energy: -118.800 (S_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: 221 Temperature: 0.950000 Total energy: -1061.879339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.879339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.479339 (E_RNA) where: Base-Base interactions energy: -666.380 where: short stacking energy: -295.944 Base-Backbone interact. energy: -0.594 local terms energy: -290.505969 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -61.131 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -87.718 Dist. restrs. and SS energy: -104.400 (S_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: 221 Temperature: 1.000000 Total energy: -968.866256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.866256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.266256 (E_RNA) where: Base-Base interactions energy: -568.035 where: short stacking energy: -264.752 Base-Backbone interact. energy: -2.426 local terms energy: -277.805130 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -75.981 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -971.702419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.702419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.702419 (E_RNA) where: Base-Base interactions energy: -567.384 where: short stacking energy: -263.004 Base-Backbone interact. energy: -1.505 local terms energy: -285.812933 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -47.496 tors. eta vs tors. theta energy: -71.585 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -927.144194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.144194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.544194 (E_RNA) where: Base-Base interactions energy: -538.770 where: short stacking energy: -254.083 Base-Backbone interact. energy: -1.626 local terms energy: -266.148233 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -70.035 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -887.578306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.578306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.178306 (E_RNA) where: Base-Base interactions energy: -508.700 where: short stacking energy: -227.291 Base-Backbone interact. energy: 0.826 local terms energy: -257.304319 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -62.818 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -57.755 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -825.200481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.200481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.800481 (E_RNA) where: Base-Base interactions energy: -495.670 where: short stacking energy: -207.818 Base-Backbone interact. energy: -1.427 local terms energy: -205.702747 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -746.207314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.207314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.407314 (E_RNA) where: Base-Base interactions energy: -414.708 where: short stacking energy: -178.447 Base-Backbone interact. energy: -0.825 local terms energy: -211.873738 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: -118.800 (S_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: 221 Temperature: 1.300000 Total energy: -719.543636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.543636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.943636 (E_RNA) where: Base-Base interactions energy: -396.603 where: short stacking energy: -176.566 Base-Backbone interact. energy: -0.788 local terms energy: -201.552883 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -693.449631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.449631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.649631 (E_RNA) where: Base-Base interactions energy: -386.839 where: short stacking energy: -180.358 Base-Backbone interact. energy: -0.999 local terms energy: -186.812550 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1105.103184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.103184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.503184 (E_RNA) where: Base-Base interactions energy: -678.209 where: short stacking energy: -294.434 Base-Backbone interact. energy: -2.085 local terms energy: -304.209892 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -57.446 flat angles C4'-P-C4' energy: -63.728 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -87.068 Dist. restrs. and SS energy: -120.600 (S_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: 222 Temperature: 0.950000 Total energy: -1052.946088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.946088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.546088 (E_RNA) where: Base-Base interactions energy: -657.122 where: short stacking energy: -273.854 Base-Backbone interact. energy: 0.250 local terms energy: -291.674035 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -89.832 Dist. restrs. and SS energy: -104.400 (S_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: 222 Temperature: 1.000000 Total energy: -978.432418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.432418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.832418 (E_RNA) where: Base-Base interactions energy: -580.609 where: short stacking energy: -276.937 Base-Backbone interact. energy: -1.862 local terms energy: -275.360528 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -74.241 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -970.592081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.592081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.192081 (E_RNA) where: Base-Base interactions energy: -579.837 where: short stacking energy: -260.693 Base-Backbone interact. energy: -1.334 local terms energy: -267.021174 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -74.073 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -884.384366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.384366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.584366 (E_RNA) where: Base-Base interactions energy: -509.522 where: short stacking energy: -217.723 Base-Backbone interact. energy: 1.543 local terms energy: -257.604932 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -67.125 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -887.220045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.220045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.420045 (E_RNA) where: Base-Base interactions energy: -531.665 where: short stacking energy: -228.002 Base-Backbone interact. energy: -0.218 local terms energy: -236.536772 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -41.564 tors. eta vs tors. theta energy: -56.827 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -809.269489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.269489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.869489 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -185.953 Base-Backbone interact. energy: 0.680 local terms energy: -246.493674 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -739.166454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.166454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.566454 (E_RNA) where: Base-Base interactions energy: -394.312 where: short stacking energy: -180.858 Base-Backbone interact. energy: 0.740 local terms energy: -224.994231 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -705.404959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.404959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.804959 (E_RNA) where: Base-Base interactions energy: -390.682 where: short stacking energy: -160.551 Base-Backbone interact. energy: 0.773 local terms energy: -194.896221 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -684.394492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.394492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.794492 (E_RNA) where: Base-Base interactions energy: -385.392 where: short stacking energy: -175.291 Base-Backbone interact. energy: -1.192 local terms energy: -177.210540 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1109.202935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.202935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.802935 (E_RNA) where: Base-Base interactions energy: -708.123 where: short stacking energy: -303.823 Base-Backbone interact. energy: -2.463 local terms energy: -276.217228 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -76.895 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1061.870319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.870319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.270319 (E_RNA) where: Base-Base interactions energy: -661.995 where: short stacking energy: -291.987 Base-Backbone interact. energy: -3.364 local terms energy: -293.911458 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -48.168 tors. eta vs tors. theta energy: -83.896 Dist. restrs. and SS energy: -102.600 (S_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: 223 Temperature: 1.000000 Total energy: -976.979489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.979489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.579489 (E_RNA) where: Base-Base interactions energy: -592.039 where: short stacking energy: -273.294 Base-Backbone interact. energy: 0.945 local terms energy: -263.485301 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -66.417 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -918.399081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.399081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.799081 (E_RNA) where: Base-Base interactions energy: -542.421 where: short stacking energy: -251.241 Base-Backbone interact. energy: -2.073 local terms energy: -253.305881 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -57.709 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -918.063735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.063735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.463735 (E_RNA) where: Base-Base interactions energy: -539.219 where: short stacking energy: -244.985 Base-Backbone interact. energy: -1.808 local terms energy: -256.436671 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -61.990 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -66.611 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -881.964097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.964097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.564097 (E_RNA) where: Base-Base interactions energy: -518.915 where: short stacking energy: -234.938 Base-Backbone interact. energy: -0.373 local terms energy: -240.275286 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -769.874168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.874168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.274168 (E_RNA) where: Base-Base interactions energy: -440.631 where: short stacking energy: -189.399 Base-Backbone interact. energy: -2.464 local terms energy: -206.178675 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -721.301034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.301034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.901034 (E_RNA) where: Base-Base interactions energy: -392.282 where: short stacking energy: -183.778 Base-Backbone interact. energy: 2.332 local terms energy: -208.951764 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -713.418829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.418829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.418829 (E_RNA) where: Base-Base interactions energy: -398.279 where: short stacking energy: -175.655 Base-Backbone interact. energy: 2.607 local terms energy: -200.746150 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: -117.000 (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: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -705.045621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.045621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.445621 (E_RNA) where: Base-Base interactions energy: -385.320 where: short stacking energy: -170.331 Base-Backbone interact. energy: -3.616 local terms energy: -195.509384 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1101.844524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.844524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.444524 (E_RNA) where: Base-Base interactions energy: -674.028 where: short stacking energy: -284.267 Base-Backbone interact. energy: -2.500 local terms energy: -302.916971 where: bonds (distance) C4'-P energy: -59.633 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -60.285 flat angles P-C4'-P energy: -48.425 tors. eta vs tors. theta energy: -80.351 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1062.861726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.861726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.461726 (E_RNA) where: Base-Base interactions energy: -657.714 where: short stacking energy: -281.809 Base-Backbone interact. energy: -1.596 local terms energy: -299.151671 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -62.123 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -84.583 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -971.395361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.395361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.995361 (E_RNA) where: Base-Base interactions energy: -584.148 where: short stacking energy: -272.734 Base-Backbone interact. energy: -2.049 local terms energy: -262.797928 where: bonds (distance) C4'-P energy: -52.733 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -70.407 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -968.658634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.658634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.058634 (E_RNA) where: Base-Base interactions energy: -576.932 where: short stacking energy: -269.756 Base-Backbone interact. energy: -1.834 local terms energy: -269.292368 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -55.544 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -69.693 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -937.264034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.264034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.864034 (E_RNA) where: Base-Base interactions energy: -568.443 where: short stacking energy: -270.519 Base-Backbone interact. energy: 0.306 local terms energy: -246.727134 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -66.346 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -912.510753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.510753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.710753 (E_RNA) where: Base-Base interactions energy: -545.672 where: short stacking energy: -243.007 Base-Backbone interact. energy: -0.159 local terms energy: -247.880029 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -70.456 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -805.493781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.493781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.093781 (E_RNA) where: Base-Base interactions energy: -461.334 where: short stacking energy: -204.606 Base-Backbone interact. energy: -2.088 local terms energy: -219.671550 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -751.637587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.637587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.837587 (E_RNA) where: Base-Base interactions energy: -410.983 where: short stacking energy: -193.769 Base-Backbone interact. energy: -2.427 local terms energy: -219.428002 where: bonds (distance) C4'-P energy: -55.772 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -733.483449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.483449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.883449 (E_RNA) where: Base-Base interactions energy: -406.713 where: short stacking energy: -193.407 Base-Backbone interact. energy: 0.599 local terms energy: -206.769180 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -696.982717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.982717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.582717 (E_RNA) where: Base-Base interactions energy: -388.655 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.820 local terms energy: -185.107503 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1086.460579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.460579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.860579 (E_RNA) where: Base-Base interactions energy: -655.763 where: short stacking energy: -282.970 Base-Backbone interact. energy: -2.576 local terms energy: -307.521975 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -60.445 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -81.165 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1066.948401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.948401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.348401 (E_RNA) where: Base-Base interactions energy: -668.791 where: short stacking energy: -289.636 Base-Backbone interact. energy: -0.332 local terms energy: -295.225713 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -66.525 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -84.847 Dist. restrs. and SS energy: -102.600 (S_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: 225 Temperature: 1.000000 Total energy: -962.140763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.140763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.540763 (E_RNA) where: Base-Base interactions energy: -586.783 where: short stacking energy: -275.652 Base-Backbone interact. energy: -0.858 local terms energy: -253.899788 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -75.801 Dist. restrs. and SS energy: -120.600 (S_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: 225 Temperature: 1.050000 Total energy: -913.377863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.377863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.777863 (E_RNA) where: Base-Base interactions energy: -552.564 where: short stacking energy: -224.119 Base-Backbone interact. energy: -4.548 local terms energy: -235.665675 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: -120.600 (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: 225 Temperature: 1.100000 Total energy: -921.148937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.148937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.748937 (E_RNA) where: Base-Base interactions energy: -557.596 where: short stacking energy: -249.871 Base-Backbone interact. energy: -0.704 local terms energy: -240.448788 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -67.437 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -918.032696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.032696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.432696 (E_RNA) where: Base-Base interactions energy: -534.883 where: short stacking energy: -252.788 Base-Backbone interact. energy: -1.817 local terms energy: -260.732557 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -73.491 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -806.965837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.965837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.565837 (E_RNA) where: Base-Base interactions energy: -481.516 where: short stacking energy: -208.637 Base-Backbone interact. energy: -1.353 local terms energy: -201.696437 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -749.048183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.048183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.448183 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -198.280 Base-Backbone interact. energy: -1.844 local terms energy: -210.671570 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: -111.600 (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: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -703.639597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.639597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.839597 (E_RNA) where: Base-Base interactions energy: -402.492 where: short stacking energy: -190.455 Base-Backbone interact. energy: -0.704 local terms energy: -181.643112 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -694.002906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.002906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.002906 (E_RNA) where: Base-Base interactions energy: -387.012 where: short stacking energy: -183.425 Base-Backbone interact. energy: -0.378 local terms energy: -189.613072 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1090.378643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.378643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.978643 (E_RNA) where: Base-Base interactions energy: -678.629 where: short stacking energy: -299.112 Base-Backbone interact. energy: -3.958 local terms energy: -285.391277 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -54.921 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -83.176 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1057.999835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.999835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.399835 (E_RNA) where: Base-Base interactions energy: -669.711 where: short stacking energy: -292.901 Base-Backbone interact. energy: -2.420 local terms energy: -283.269120 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -61.422 flat angles P-C4'-P energy: -44.104 tors. eta vs tors. theta energy: -81.986 Dist. restrs. and SS energy: -102.600 (S_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: 226 Temperature: 1.000000 Total energy: -952.477157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.477157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.077157 (E_RNA) where: Base-Base interactions energy: -573.467 where: short stacking energy: -266.417 Base-Backbone interact. energy: 0.341 local terms energy: -256.951420 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -47.761 tors. eta vs tors. theta energy: -65.497 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -916.246619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.246619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.446619 (E_RNA) where: Base-Base interactions energy: -543.937 where: short stacking energy: -240.179 Base-Backbone interact. energy: -1.198 local terms energy: -252.312037 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -60.214 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -920.184982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.184982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.784982 (E_RNA) where: Base-Base interactions energy: -536.704 where: short stacking energy: -236.564 Base-Backbone interact. energy: -1.495 local terms energy: -259.586352 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -63.617 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -926.804340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.804340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.204340 (E_RNA) where: Base-Base interactions energy: -539.193 where: short stacking energy: -237.822 Base-Backbone interact. energy: -2.626 local terms energy: -264.384715 where: bonds (distance) C4'-P energy: -59.955 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -60.248 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -67.266 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -756.908437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.908437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.508437 (E_RNA) where: Base-Base interactions energy: -439.799 where: short stacking energy: -214.686 Base-Backbone interact. energy: -1.181 local terms energy: -193.528384 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -738.843852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.843852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.043852 (E_RNA) where: Base-Base interactions energy: -408.769 where: short stacking energy: -183.898 Base-Backbone interact. energy: -1.604 local terms energy: -209.671125 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -741.183238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.183238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.383238 (E_RNA) where: Base-Base interactions energy: -402.278 where: short stacking energy: -181.956 Base-Backbone interact. energy: 0.263 local terms energy: -220.367921 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -667.982433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.982433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.982433 (E_RNA) where: Base-Base interactions energy: -357.689 where: short stacking energy: -141.833 Base-Backbone interact. energy: -1.954 local terms energy: -191.339467 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1102.756089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.756089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.356089 (E_RNA) where: Base-Base interactions energy: -690.452 where: short stacking energy: -301.937 Base-Backbone interact. energy: -3.323 local terms energy: -286.580369 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -83.450 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1004.340571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.340571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.540571 (E_RNA) where: Base-Base interactions energy: -600.112 where: short stacking energy: -287.163 Base-Backbone interact. energy: -2.387 local terms energy: -283.042023 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -77.920 Dist. restrs. and SS energy: -118.800 (S_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: 227 Temperature: 1.000000 Total energy: -1043.036153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.036153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.836153 (E_RNA) where: Base-Base interactions energy: -643.479 where: short stacking energy: -273.241 Base-Backbone interact. energy: -1.632 local terms energy: -291.725015 where: bonds (distance) C4'-P energy: -57.090 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -60.652 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -80.325 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -956.866587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.866587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.866587 (E_RNA) where: Base-Base interactions energy: -571.341 where: short stacking energy: -263.749 Base-Backbone interact. energy: -0.115 local terms energy: -268.409907 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -69.727 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -890.050156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.050156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.250157 (E_RNA) where: Base-Base interactions energy: -530.307 where: short stacking energy: -225.451 Base-Backbone interact. energy: -1.321 local terms energy: -239.621567 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -922.753192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.753192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.353192 (E_RNA) where: Base-Base interactions energy: -558.535 where: short stacking energy: -240.849 Base-Backbone interact. energy: -0.108 local terms energy: -241.710000 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -66.590 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -760.741715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.741715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.941715 (E_RNA) where: Base-Base interactions energy: -422.837 where: short stacking energy: -196.506 Base-Backbone interact. energy: -1.085 local terms energy: -218.019703 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -753.106128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.106128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.506128 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -198.822 Base-Backbone interact. energy: -1.345 local terms energy: -217.422989 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: -120.600 (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: 227 Temperature: 1.300000 Total energy: -718.429005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.429005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.629005 (E_RNA) where: Base-Base interactions energy: -404.760 where: short stacking energy: -179.899 Base-Backbone interact. energy: -1.167 local terms energy: -193.702264 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -675.214990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.214990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.614990 (E_RNA) where: Base-Base interactions energy: -368.421 where: short stacking energy: -159.487 Base-Backbone interact. energy: -1.424 local terms energy: -184.770704 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1103.906401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.906401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.506401 (E_RNA) where: Base-Base interactions energy: -683.989 where: short stacking energy: -296.655 Base-Backbone interact. energy: 0.687 local terms energy: -298.204069 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -64.789 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -84.411 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -997.225509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.225509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.825509 (E_RNA) where: Base-Base interactions energy: -583.166 where: short stacking energy: -273.204 Base-Backbone interact. energy: -1.825 local terms energy: -289.834021 where: bonds (distance) C4'-P energy: -58.817 bonds (distance) P-C4' energy: -63.254 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -65.901 Dist. restrs. and SS energy: -122.400 (S_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: 228 Temperature: 1.000000 Total energy: -1027.758951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.758951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.558951 (E_RNA) where: Base-Base interactions energy: -623.736 where: short stacking energy: -278.492 Base-Backbone interact. energy: -0.400 local terms energy: -297.423239 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -88.154 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -951.347126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.347126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.947126 (E_RNA) where: Base-Base interactions energy: -586.957 where: short stacking energy: -256.487 Base-Backbone interact. energy: -1.225 local terms energy: -240.765435 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -64.817 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -946.543998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.543998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.943998 (E_RNA) where: Base-Base interactions energy: -565.277 where: short stacking energy: -238.284 Base-Backbone interact. energy: 1.549 local terms energy: -262.216490 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -62.920 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -903.837672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.837672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.037672 (E_RNA) where: Base-Base interactions energy: -541.263 where: short stacking energy: -233.491 Base-Backbone interact. energy: -1.011 local terms energy: -242.763777 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -58.498 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -753.013949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.013949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.413949 (E_RNA) where: Base-Base interactions energy: -422.869 where: short stacking energy: -188.789 Base-Backbone interact. energy: 0.905 local terms energy: -210.450170 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -736.028773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.028773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.028773 (E_RNA) where: Base-Base interactions energy: -414.693 where: short stacking energy: -193.248 Base-Backbone interact. energy: 3.715 local terms energy: -208.051476 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: -117.000 (S_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: 228 Temperature: 1.300000 Total energy: -716.658817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.658817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.258817 (E_RNA) where: Base-Base interactions energy: -403.962 where: short stacking energy: -192.531 Base-Backbone interact. energy: 1.131 local terms energy: -191.428178 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -693.236640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.236640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636640 (E_RNA) where: Base-Base interactions energy: -390.859 where: short stacking energy: -172.470 Base-Backbone interact. energy: -1.147 local terms energy: -180.630951 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1096.781914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.781914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.981914 (E_RNA) where: Base-Base interactions energy: -677.751 where: short stacking energy: -300.791 Base-Backbone interact. energy: -2.158 local terms energy: -298.073503 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -81.267 Dist. restrs. and SS energy: -118.800 (S_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: 229 Temperature: 0.950000 Total energy: -1054.505077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.505077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.305077 (E_RNA) where: Base-Base interactions energy: -657.972 where: short stacking energy: -298.905 Base-Backbone interact. energy: -0.773 local terms energy: -289.559689 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -42.056 tors. eta vs tors. theta energy: -84.636 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -991.181469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.181469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.581469 (E_RNA) where: Base-Base interactions energy: -589.213 where: short stacking energy: -279.642 Base-Backbone interact. energy: -2.112 local terms energy: -279.256273 where: bonds (distance) C4'-P energy: -57.900 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -69.715 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -956.276631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.276631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.876631 (E_RNA) where: Base-Base interactions energy: -585.565 where: short stacking energy: -251.982 Base-Backbone interact. energy: -0.526 local terms energy: -247.786225 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -66.072 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -926.865571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.865571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.465571 (E_RNA) where: Base-Base interactions energy: -536.216 where: short stacking energy: -225.381 Base-Backbone interact. energy: -0.636 local terms energy: -267.613052 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -57.834 flat angles C4'-P-C4' energy: -62.343 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -63.357 Dist. restrs. and SS energy: -122.400 (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: 229 Temperature: 1.150000 Total energy: -896.124371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.124371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.724371 (E_RNA) where: Base-Base interactions energy: -529.363 where: short stacking energy: -238.482 Base-Backbone interact. energy: -0.284 local terms energy: -244.077982 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -62.259 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -763.741528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.741528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.341528 (E_RNA) where: Base-Base interactions energy: -424.345 where: short stacking energy: -195.065 Base-Backbone interact. energy: -0.536 local terms energy: -216.460812 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -737.186969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.186969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.386969 (E_RNA) where: Base-Base interactions energy: -403.915 where: short stacking energy: -175.528 Base-Backbone interact. energy: 2.625 local terms energy: -217.097254 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -731.060664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.060664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.660664 (E_RNA) where: Base-Base interactions energy: -410.689 where: short stacking energy: -189.674 Base-Backbone interact. energy: -1.119 local terms energy: -196.852887 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -705.507200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.507200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707200 (E_RNA) where: Base-Base interactions energy: -391.574 where: short stacking energy: -184.204 Base-Backbone interact. energy: 0.972 local terms energy: -196.105331 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1106.641875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.641875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.241875 (E_RNA) where: Base-Base interactions energy: -683.937 where: short stacking energy: -301.253 Base-Backbone interact. energy: 0.173 local terms energy: -300.477269 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -60.541 flat angles C4'-P-C4' energy: -63.732 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -81.261 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1056.889980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.889980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.489980 (E_RNA) where: Base-Base interactions energy: -647.699 where: short stacking energy: -305.719 Base-Backbone interact. energy: -1.672 local terms energy: -303.118388 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -65.441 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -89.378 Dist. restrs. and SS energy: -104.400 (S_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: 230 Temperature: 1.000000 Total energy: -975.889503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.889503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.489503 (E_RNA) where: Base-Base interactions energy: -581.050 where: short stacking energy: -276.932 Base-Backbone interact. energy: -1.048 local terms energy: -271.391422 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -73.810 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -947.717783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.717783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.517783 (E_RNA) where: Base-Base interactions energy: -564.766 where: short stacking energy: -263.331 Base-Backbone interact. energy: -0.835 local terms energy: -266.917007 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -71.138 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -902.321427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.321427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.921427 (E_RNA) where: Base-Base interactions energy: -536.342 where: short stacking energy: -225.215 Base-Backbone interact. energy: -3.671 local terms energy: -239.908150 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -54.981 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -912.982428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.982428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.382428 (E_RNA) where: Base-Base interactions energy: -530.212 where: short stacking energy: -232.924 Base-Backbone interact. energy: -0.469 local terms energy: -261.701425 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -62.606 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -764.636677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.636677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.836677 (E_RNA) where: Base-Base interactions energy: -419.581 where: short stacking energy: -200.432 Base-Backbone interact. energy: -1.504 local terms energy: -224.751952 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -58.396 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -758.218280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.218280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.218280 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -182.069 Base-Backbone interact. energy: -1.496 local terms energy: -228.718873 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -714.091952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.091952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.291952 (E_RNA) where: Base-Base interactions energy: -397.964 where: short stacking energy: -181.112 Base-Backbone interact. energy: -1.086 local terms energy: -196.242580 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -680.602939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.602939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.002939 (E_RNA) where: Base-Base interactions energy: -364.772 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.617 local terms energy: -194.613670 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1108.337219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.337219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.937219 (E_RNA) where: Base-Base interactions energy: -683.538 where: short stacking energy: -303.429 Base-Backbone interact. energy: -1.389 local terms energy: -301.010433 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -62.493 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -85.114 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1058.535424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.535424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.935424 (E_RNA) where: Base-Base interactions energy: -661.974 where: short stacking energy: -291.076 Base-Backbone interact. energy: -0.517 local terms energy: -293.444201 where: bonds (distance) C4'-P energy: -55.210 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -84.064 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -965.519721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.519721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.119721 (E_RNA) where: Base-Base interactions energy: -569.135 where: short stacking energy: -266.524 Base-Backbone interact. energy: -0.960 local terms energy: -273.025234 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -75.249 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -958.612253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.612253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.212253 (E_RNA) where: Base-Base interactions energy: -560.745 where: short stacking energy: -268.151 Base-Backbone interact. energy: -0.299 local terms energy: -275.168378 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -73.189 Dist. restrs. and SS energy: -122.400 (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: 231 Temperature: 1.100000 Total energy: -923.703931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.703931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.903931 (E_RNA) where: Base-Base interactions energy: -556.292 where: short stacking energy: -236.897 Base-Backbone interact. energy: -0.258 local terms energy: -248.354024 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -57.858 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -900.844553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.844553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.244553 (E_RNA) where: Base-Base interactions energy: -533.037 where: short stacking energy: -251.965 Base-Backbone interact. energy: 1.409 local terms energy: -248.615791 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -771.323872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.323872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.723872 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -187.271 Base-Backbone interact. energy: -1.020 local terms energy: -239.318690 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -733.953619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.953619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.953619 (E_RNA) where: Base-Base interactions energy: -393.369 where: short stacking energy: -187.625 Base-Backbone interact. energy: -0.347 local terms energy: -223.237426 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -707.013735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.013735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.013735 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -179.177 Base-Backbone interact. energy: -2.134 local terms energy: -163.156599 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -703.290046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.290046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.890046 (E_RNA) where: Base-Base interactions energy: -390.545 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.693 local terms energy: -189.651543 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1109.198525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.198525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.598525 (E_RNA) where: Base-Base interactions energy: -680.592 where: short stacking energy: -298.949 Base-Backbone interact. energy: -1.136 local terms energy: -306.870790 where: bonds (distance) C4'-P energy: -55.993 bonds (distance) P-C4' energy: -59.864 flat angles C4'-P-C4' energy: -63.916 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -86.114 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1040.651565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.651565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.651565 (E_RNA) where: Base-Base interactions energy: -642.731 where: short stacking energy: -296.293 Base-Backbone interact. energy: -0.782 local terms energy: -298.137948 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -60.736 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -80.678 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -991.060632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.060632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.460632 (E_RNA) where: Base-Base interactions energy: -586.561 where: short stacking energy: -275.175 Base-Backbone interact. energy: 0.340 local terms energy: -284.239300 where: bonds (distance) C4'-P energy: -60.914 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -78.805 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -959.062371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.062371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.662371 (E_RNA) where: Base-Base interactions energy: -571.180 where: short stacking energy: -252.772 Base-Backbone interact. energy: 0.458 local terms energy: -265.940421 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -69.153 Dist. restrs. and SS energy: -122.400 (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: 232 Temperature: 1.100000 Total energy: -927.077870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.077870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.477870 (E_RNA) where: Base-Base interactions energy: -553.933 where: short stacking energy: -246.834 Base-Backbone interact. energy: -1.230 local terms energy: -251.315323 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -64.517 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -831.914161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.914161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.114161 (E_RNA) where: Base-Base interactions energy: -496.920 where: short stacking energy: -223.183 Base-Backbone interact. energy: -1.368 local terms energy: -214.826319 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -53.172 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -740.599474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.599474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.999474 (E_RNA) where: Base-Base interactions energy: -398.528 where: short stacking energy: -180.497 Base-Backbone interact. energy: -1.156 local terms energy: -220.315728 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -722.204231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.204231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.404231 (E_RNA) where: Base-Base interactions energy: -393.782 where: short stacking energy: -180.403 Base-Backbone interact. energy: 4.996 local terms energy: -214.617639 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -708.704642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.704642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.704642 (E_RNA) where: Base-Base interactions energy: -377.967 where: short stacking energy: -142.170 Base-Backbone interact. energy: 0.437 local terms energy: -214.174890 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -715.309532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.309532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.509532 (E_RNA) where: Base-Base interactions energy: -405.958 where: short stacking energy: -183.014 Base-Backbone interact. energy: 0.200 local terms energy: -190.751866 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1098.202119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.202119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.602119 (E_RNA) where: Base-Base interactions energy: -679.707 where: short stacking energy: -299.875 Base-Backbone interact. energy: -3.538 local terms energy: -294.356545 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -55.079 flat angles C4'-P-C4' energy: -65.960 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -81.876 Dist. restrs. and SS energy: -120.600 (S_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: 233 Temperature: 0.950000 Total energy: -1042.809935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.809935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.409935 (E_RNA) where: Base-Base interactions energy: -630.163 where: short stacking energy: -288.288 Base-Backbone interact. energy: -0.248 local terms energy: -307.999445 where: bonds (distance) C4'-P energy: -61.845 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -91.256 Dist. restrs. and SS energy: -104.400 (S_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: 233 Temperature: 1.000000 Total energy: -987.423878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.423878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.823878 (E_RNA) where: Base-Base interactions energy: -596.343 where: short stacking energy: -279.418 Base-Backbone interact. energy: -0.395 local terms energy: -270.085591 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -76.914 Dist. restrs. and SS energy: -120.600 (S_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: 233 Temperature: 1.050000 Total energy: -925.848180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.848180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.048180 (E_RNA) where: Base-Base interactions energy: -556.405 where: short stacking energy: -243.762 Base-Backbone interact. energy: -2.049 local terms energy: -248.594745 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -59.130 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -914.777968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.777968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.977968 (E_RNA) where: Base-Base interactions energy: -533.075 where: short stacking energy: -247.048 Base-Backbone interact. energy: -3.258 local terms energy: -259.644930 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -56.215 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -64.291 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -779.511140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.511140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.911140 (E_RNA) where: Base-Base interactions energy: -427.698 where: short stacking energy: -209.995 Base-Backbone interact. energy: -0.738 local terms energy: -230.474565 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -817.277430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.277430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.277430 (E_RNA) where: Base-Base interactions energy: -473.599 where: short stacking energy: -216.403 Base-Backbone interact. energy: -0.869 local terms energy: -225.809380 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -732.528273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.528273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.528273 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -183.604 Base-Backbone interact. energy: -1.037 local terms energy: -212.875569 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -699.836083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.836083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.236083 (E_RNA) where: Base-Base interactions energy: -372.323 where: short stacking energy: -172.594 Base-Backbone interact. energy: 0.356 local terms energy: -207.268168 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -691.529463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.529463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.129463 (E_RNA) where: Base-Base interactions energy: -372.132 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.500 local terms energy: -196.497764 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1100.800043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.800043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.400043 (E_RNA) where: Base-Base interactions energy: -674.572 where: short stacking energy: -295.450 Base-Backbone interact. energy: -1.344 local terms energy: -302.484679 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -65.928 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -81.726 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1060.299319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.299319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.099319 (E_RNA) where: Base-Base interactions energy: -664.170 where: short stacking energy: -288.003 Base-Backbone interact. energy: -0.792 local terms energy: -289.137828 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -88.347 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -990.057279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.057279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.657279 (E_RNA) where: Base-Base interactions energy: -579.703 where: short stacking energy: -271.326 Base-Backbone interact. energy: -0.765 local terms energy: -287.189371 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -57.484 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -80.140 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -983.750655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.750655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.350655 (E_RNA) where: Base-Base interactions energy: -599.351 where: short stacking energy: -278.174 Base-Backbone interact. energy: 2.344 local terms energy: -264.344042 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -68.693 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -928.396587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.396587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.596587 (E_RNA) where: Base-Base interactions energy: -536.233 where: short stacking energy: -242.133 Base-Backbone interact. energy: 1.163 local terms energy: -274.526466 where: bonds (distance) C4'-P energy: -57.950 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -72.267 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -792.897521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.897521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.297521 (E_RNA) where: Base-Base interactions energy: -440.025 where: short stacking energy: -208.258 Base-Backbone interact. energy: -1.692 local terms energy: -230.580303 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -831.793038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.793038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.193038 (E_RNA) where: Base-Base interactions energy: -470.099 where: short stacking energy: -223.858 Base-Backbone interact. energy: -1.159 local terms energy: -239.935087 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -59.378 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -776.288113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.288113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.488113 (E_RNA) where: Base-Base interactions energy: -424.954 where: short stacking energy: -204.307 Base-Backbone interact. energy: -2.539 local terms energy: -229.995001 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -54.405 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -719.615481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.615481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.015481 (E_RNA) where: Base-Base interactions energy: -397.534 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.367 local terms energy: -201.114486 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -697.264822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.264822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.464822 (E_RNA) where: Base-Base interactions energy: -389.324 where: short stacking energy: -170.708 Base-Backbone interact. energy: -1.413 local terms energy: -187.727731 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1107.165207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.165207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.765207 (E_RNA) where: Base-Base interactions energy: -677.913 where: short stacking energy: -287.898 Base-Backbone interact. energy: -4.147 local terms energy: -302.705579 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -45.633 tors. eta vs tors. theta energy: -84.220 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1066.229461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.229461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.829461 (E_RNA) where: Base-Base interactions energy: -649.140 where: short stacking energy: -296.330 Base-Backbone interact. energy: -3.973 local terms energy: -308.717086 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -64.241 flat angles P-C4'-P energy: -46.661 tors. eta vs tors. theta energy: -88.847 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -998.150184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.150184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.750184 (E_RNA) where: Base-Base interactions energy: -608.096 where: short stacking energy: -284.501 Base-Backbone interact. energy: -1.247 local terms energy: -266.406599 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -76.218 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -989.036593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.036593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.236593 (E_RNA) where: Base-Base interactions energy: -619.606 where: short stacking energy: -278.006 Base-Backbone interact. energy: -2.843 local terms energy: -247.787479 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -71.352 Dist. restrs. and SS energy: -118.800 (S_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: 235 Temperature: 1.100000 Total energy: -947.469521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.469521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.069521 (E_RNA) where: Base-Base interactions energy: -561.078 where: short stacking energy: -257.655 Base-Backbone interact. energy: -0.518 local terms energy: -263.473964 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -63.234 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -70.851 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -851.381559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.381559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.781559 (E_RNA) where: Base-Base interactions energy: -461.057 where: short stacking energy: -214.500 Base-Backbone interact. energy: -2.085 local terms energy: -267.639136 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -737.884828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.884828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.084828 (E_RNA) where: Base-Base interactions energy: -411.098 where: short stacking energy: -191.186 Base-Backbone interact. energy: -0.777 local terms energy: -207.209709 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -735.163451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.163451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.563451 (E_RNA) where: Base-Base interactions energy: -397.966 where: short stacking energy: -181.122 Base-Backbone interact. energy: -1.997 local terms energy: -214.601093 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -712.567061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.567061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767061 (E_RNA) where: Base-Base interactions energy: -401.465 where: short stacking energy: -182.902 Base-Backbone interact. energy: -1.854 local terms energy: -190.447810 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -702.585778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.585778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.985778 (E_RNA) where: Base-Base interactions energy: -376.989 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.603 local terms energy: -204.394040 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1115.131270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.131270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.731270 (E_RNA) where: Base-Base interactions energy: -691.691 where: short stacking energy: -299.541 Base-Backbone interact. energy: -1.922 local terms energy: -299.118389 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -45.937 tors. eta vs tors. theta energy: -80.616 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1056.132264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.132264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.732264 (E_RNA) where: Base-Base interactions energy: -643.580 where: short stacking energy: -301.025 Base-Backbone interact. energy: -2.283 local terms energy: -305.869347 where: bonds (distance) C4'-P energy: -62.324 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -62.510 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -86.028 Dist. restrs. and SS energy: -104.400 (S_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: 236 Temperature: 1.000000 Total energy: -997.273538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.273538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.873538 (E_RNA) where: Base-Base interactions energy: -602.919 where: short stacking energy: -281.553 Base-Backbone interact. energy: -1.001 local terms energy: -270.953615 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -62.145 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -74.226 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -994.797896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.797896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.197896 (E_RNA) where: Base-Base interactions energy: -592.063 where: short stacking energy: -263.031 Base-Backbone interact. energy: -1.411 local terms energy: -280.724236 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -64.181 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -69.528 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -916.582841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.582841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.582841 (E_RNA) where: Base-Base interactions energy: -548.393 where: short stacking energy: -247.605 Base-Backbone interact. energy: 0.387 local terms energy: -251.576413 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -68.130 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -870.464493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.464493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.064493 (E_RNA) where: Base-Base interactions energy: -499.416 where: short stacking energy: -208.725 Base-Backbone interact. energy: -0.619 local terms energy: -248.029391 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -743.682608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.682608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.282608 (E_RNA) where: Base-Base interactions energy: -396.981 where: short stacking energy: -178.748 Base-Backbone interact. energy: -1.711 local terms energy: -222.591081 where: bonds (distance) C4'-P energy: -54.631 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -721.958061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.958061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.358061 (E_RNA) where: Base-Base interactions energy: -380.327 where: short stacking energy: -154.212 Base-Backbone interact. energy: -3.420 local terms energy: -217.610775 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -719.355455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.355455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.555455 (E_RNA) where: Base-Base interactions energy: -399.059 where: short stacking energy: -174.858 Base-Backbone interact. energy: 0.541 local terms energy: -202.037487 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -693.471434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.471434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.471434 (E_RNA) where: Base-Base interactions energy: -385.497 where: short stacking energy: -176.098 Base-Backbone interact. energy: -0.694 local terms energy: -190.280182 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1104.617393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.617393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.217393 (E_RNA) where: Base-Base interactions energy: -678.745 where: short stacking energy: -293.163 Base-Backbone interact. energy: -2.981 local terms energy: -300.491253 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -60.510 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -78.937 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1060.122988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.122988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.722988 (E_RNA) where: Base-Base interactions energy: -650.230 where: short stacking energy: -298.307 Base-Backbone interact. energy: -1.081 local terms energy: -304.412440 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -58.812 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -87.986 Dist. restrs. and SS energy: -104.400 (S_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: 237 Temperature: 1.000000 Total energy: -1004.314196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.314196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.714196 (E_RNA) where: Base-Base interactions energy: -617.971 where: short stacking energy: -278.771 Base-Backbone interact. energy: -0.589 local terms energy: -265.154040 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -63.132 Dist. restrs. and SS energy: -120.600 (S_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: 237 Temperature: 1.050000 Total energy: -973.230556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.230556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.430556 (E_RNA) where: Base-Base interactions energy: -565.146 where: short stacking energy: -273.655 Base-Backbone interact. energy: -0.097 local terms energy: -289.187385 where: bonds (distance) C4'-P energy: -60.441 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -77.030 Dist. restrs. and SS energy: -118.800 (S_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: 237 Temperature: 1.100000 Total energy: -913.938954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.938954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.138954 (E_RNA) where: Base-Base interactions energy: -546.083 where: short stacking energy: -224.164 Base-Backbone interact. energy: -0.443 local terms energy: -248.612909 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -824.354920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.354920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.954920 (E_RNA) where: Base-Base interactions energy: -449.808 where: short stacking energy: -219.091 Base-Backbone interact. energy: -1.448 local terms energy: -250.698921 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -750.989086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.989086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.589086 (E_RNA) where: Base-Base interactions energy: -410.665 where: short stacking energy: -180.463 Base-Backbone interact. energy: -2.411 local terms energy: -215.513321 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -751.223947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.223947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.023947 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -203.523 Base-Backbone interact. energy: -0.467 local terms energy: -200.862461 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -709.693601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.693601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.093601 (E_RNA) where: Base-Base interactions energy: -393.486 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.225 local terms energy: -195.382517 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -709.235986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.235986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.635986 (E_RNA) where: Base-Base interactions energy: -387.978 where: short stacking energy: -164.254 Base-Backbone interact. energy: -1.666 local terms energy: -198.992171 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1098.952500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.952500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.552500 (E_RNA) where: Base-Base interactions energy: -680.388 where: short stacking energy: -303.193 Base-Backbone interact. energy: -1.666 local terms energy: -294.498175 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -65.775 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -79.537 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1046.852196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.852196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.652196 (E_RNA) where: Base-Base interactions energy: -651.389 where: short stacking energy: -300.824 Base-Backbone interact. energy: -3.363 local terms energy: -285.900162 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -43.474 tors. eta vs tors. theta energy: -88.083 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -973.870290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.870290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.470290 (E_RNA) where: Base-Base interactions energy: -573.058 where: short stacking energy: -278.493 Base-Backbone interact. energy: 3.072 local terms energy: -281.485106 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -59.917 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -74.541 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -994.717200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.717200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.917200 (E_RNA) where: Base-Base interactions energy: -605.420 where: short stacking energy: -274.989 Base-Backbone interact. energy: -0.776 local terms energy: -269.720984 where: bonds (distance) C4'-P energy: -55.956 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -62.442 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -69.085 Dist. restrs. and SS energy: -118.800 (S_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: 238 Temperature: 1.100000 Total energy: -936.440853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.440853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.040853 (E_RNA) where: Base-Base interactions energy: -553.332 where: short stacking energy: -254.342 Base-Backbone interact. energy: -0.411 local terms energy: -260.297741 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -67.928 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -871.387911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.387911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.587911 (E_RNA) where: Base-Base interactions energy: -506.699 where: short stacking energy: -219.996 Base-Backbone interact. energy: -1.748 local terms energy: -244.140706 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -62.780 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -56.709 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -760.348458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.348458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.748458 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -192.019 Base-Backbone interact. energy: 1.262 local terms energy: -215.434938 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -750.835094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.835094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.435094 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -186.292 Base-Backbone interact. energy: 0.293 local terms energy: -204.421412 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -708.256737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.256737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.456737 (E_RNA) where: Base-Base interactions energy: -376.763 where: short stacking energy: -168.850 Base-Backbone interact. energy: 2.945 local terms energy: -215.638071 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -704.362959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.362959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.562959 (E_RNA) where: Base-Base interactions energy: -391.134 where: short stacking energy: -176.078 Base-Backbone interact. energy: -0.059 local terms energy: -194.370671 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1109.707704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.707704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.107704 (E_RNA) where: Base-Base interactions energy: -690.110 where: short stacking energy: -298.705 Base-Backbone interact. energy: -0.796 local terms energy: -298.201577 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -64.544 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -87.707 Dist. restrs. and SS energy: -120.600 (S_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: 239 Temperature: 0.950000 Total energy: -1041.391866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.391866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.191866 (E_RNA) where: Base-Base interactions energy: -634.569 where: short stacking energy: -290.622 Base-Backbone interact. energy: -1.456 local terms energy: -299.167155 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -60.837 flat angles P-C4'-P energy: -46.458 tors. eta vs tors. theta energy: -85.953 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -963.325567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.325567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.925567 (E_RNA) where: Base-Base interactions energy: -562.111 where: short stacking energy: -252.119 Base-Backbone interact. energy: -1.448 local terms energy: -277.365747 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -63.416 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -68.173 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1005.920577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.920577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.520577 (E_RNA) where: Base-Base interactions energy: -596.255 where: short stacking energy: -264.953 Base-Backbone interact. energy: -1.279 local terms energy: -285.986253 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -66.751 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -72.281 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -936.935602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.935602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.335602 (E_RNA) where: Base-Base interactions energy: -546.087 where: short stacking energy: -240.651 Base-Backbone interact. energy: -0.058 local terms energy: -270.191441 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -69.152 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -841.909111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.909111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.109111 (E_RNA) where: Base-Base interactions energy: -491.843 where: short stacking energy: -214.378 Base-Backbone interact. energy: -2.841 local terms energy: -228.425411 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: -118.800 (S_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: 239 Temperature: 1.200000 Total energy: -770.791278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.791278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.191278 (E_RNA) where: Base-Base interactions energy: -430.021 where: short stacking energy: -205.023 Base-Backbone interact. energy: -1.617 local terms energy: -218.553340 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -59.001 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -737.325820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.325820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.525820 (E_RNA) where: Base-Base interactions energy: -391.686 where: short stacking energy: -174.183 Base-Backbone interact. energy: -1.452 local terms energy: -225.388378 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -718.073823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.073823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673823 (E_RNA) where: Base-Base interactions energy: -390.476 where: short stacking energy: -184.003 Base-Backbone interact. energy: -1.733 local terms energy: -203.464190 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -700.074180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.074180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.074180 (E_RNA) where: Base-Base interactions energy: -395.235 where: short stacking energy: -180.731 Base-Backbone interact. energy: -1.266 local terms energy: -186.572922 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1090.755219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.755219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.155219 (E_RNA) where: Base-Base interactions energy: -674.589 where: short stacking energy: -305.934 Base-Backbone interact. energy: -0.581 local terms energy: -294.985984 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -44.783 tors. eta vs tors. theta energy: -83.099 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1035.564933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.564933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.964933 (E_RNA) where: Base-Base interactions energy: -628.923 where: short stacking energy: -298.091 Base-Backbone interact. energy: -3.317 local terms energy: -300.724714 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -88.469 Dist. restrs. and SS energy: -102.600 (S_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: 240 Temperature: 1.000000 Total energy: -996.917759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.917759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.517759 (E_RNA) where: Base-Base interactions energy: -587.155 where: short stacking energy: -275.322 Base-Backbone interact. energy: -1.160 local terms energy: -286.203163 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -62.276 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -81.285 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -984.812675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.812675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.212675 (E_RNA) where: Base-Base interactions energy: -597.986 where: short stacking energy: -258.920 Base-Backbone interact. energy: -2.702 local terms energy: -263.524778 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -67.867 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -949.218008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.218008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.818008 (E_RNA) where: Base-Base interactions energy: -559.548 where: short stacking energy: -250.331 Base-Backbone interact. energy: -0.948 local terms energy: -266.322355 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -67.563 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -832.089300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.089300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.489300 (E_RNA) where: Base-Base interactions energy: -473.847 where: short stacking energy: -216.510 Base-Backbone interact. energy: -0.374 local terms energy: -237.268900 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -53.236 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -61.440 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -754.729260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.729260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.129260 (E_RNA) where: Base-Base interactions energy: -414.500 where: short stacking energy: -186.240 Base-Backbone interact. energy: -1.730 local terms energy: -217.899745 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -748.618437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.618437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.418437 (E_RNA) where: Base-Base interactions energy: -392.084 where: short stacking energy: -178.618 Base-Backbone interact. energy: -2.153 local terms energy: -239.180580 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -60.266 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -726.119289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.119289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.119289 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -189.838 Base-Backbone interact. energy: -0.034 local terms energy: -201.143062 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -692.876110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.876110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.276110 (E_RNA) where: Base-Base interactions energy: -378.842 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.714 local terms energy: -192.719626 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1102.090521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.090521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.690521 (E_RNA) where: Base-Base interactions energy: -684.382 where: short stacking energy: -295.763 Base-Backbone interact. energy: -0.578 local terms energy: -294.730587 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -65.473 flat angles P-C4'-P energy: -44.343 tors. eta vs tors. theta energy: -85.702 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1031.253817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.253817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.653817 (E_RNA) where: Base-Base interactions energy: -620.933 where: short stacking energy: -283.842 Base-Backbone interact. energy: -0.118 local terms energy: -307.602071 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -87.310 Dist. restrs. and SS energy: -102.600 (S_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: 241 Temperature: 1.000000 Total energy: -994.428644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.428644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.828644 (E_RNA) where: Base-Base interactions energy: -591.272 where: short stacking energy: -266.376 Base-Backbone interact. energy: 0.707 local terms energy: -283.263537 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -43.954 tors. eta vs tors. theta energy: -73.588 Dist. restrs. and SS energy: -120.600 (S_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: 241 Temperature: 1.050000 Total energy: -1010.640170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.640170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.240170 (E_RNA) where: Base-Base interactions energy: -617.153 where: short stacking energy: -259.696 Base-Backbone interact. energy: -5.148 local terms energy: -265.939539 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -65.688 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -931.700482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.700482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.300482 (E_RNA) where: Base-Base interactions energy: -549.057 where: short stacking energy: -252.307 Base-Backbone interact. energy: -0.474 local terms energy: -259.769492 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -67.728 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -851.829662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.829662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.229662 (E_RNA) where: Base-Base interactions energy: -493.048 where: short stacking energy: -225.702 Base-Backbone interact. energy: -0.241 local terms energy: -237.940429 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -59.845 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -748.368382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.368382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.968382 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -179.836 Base-Backbone interact. energy: 2.253 local terms energy: -201.183373 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -745.941599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.941599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.341599 (E_RNA) where: Base-Base interactions energy: -400.908 where: short stacking energy: -182.470 Base-Backbone interact. energy: 2.987 local terms energy: -227.421189 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -688.480758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.480758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.680758 (E_RNA) where: Base-Base interactions energy: -379.756 where: short stacking energy: -170.718 Base-Backbone interact. energy: 2.063 local terms energy: -191.987856 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -670.588148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.588148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.588148 (E_RNA) where: Base-Base interactions energy: -373.001 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.830 local terms energy: -179.757406 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1097.490108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.490108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.890108 (E_RNA) where: Base-Base interactions energy: -671.526 where: short stacking energy: -301.905 Base-Backbone interact. energy: -3.955 local terms energy: -301.409727 where: bonds (distance) C4'-P energy: -56.723 bonds (distance) P-C4' energy: -59.558 flat angles C4'-P-C4' energy: -63.212 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -82.989 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1027.567868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.567868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.367868 (E_RNA) where: Base-Base interactions energy: -616.955 where: short stacking energy: -292.178 Base-Backbone interact. energy: -0.177 local terms energy: -304.235442 where: bonds (distance) C4'-P energy: -58.321 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -45.969 tors. eta vs tors. theta energy: -83.460 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1008.505445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.505445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.105445 (E_RNA) where: Base-Base interactions energy: -618.503 where: short stacking energy: -262.414 Base-Backbone interact. energy: 1.903 local terms energy: -269.505431 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -42.198 tors. eta vs tors. theta energy: -68.729 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -970.208482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.208482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.808482 (E_RNA) where: Base-Base interactions energy: -576.385 where: short stacking energy: -261.642 Base-Backbone interact. energy: -2.702 local terms energy: -268.720780 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -72.986 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -927.409115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.409115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.009115 (E_RNA) where: Base-Base interactions energy: -546.011 where: short stacking energy: -240.257 Base-Backbone interact. energy: -1.430 local terms energy: -257.568658 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -64.475 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -845.037808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.037808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.237808 (E_RNA) where: Base-Base interactions energy: -478.353 where: short stacking energy: -235.433 Base-Backbone interact. energy: 0.060 local terms energy: -247.945000 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -61.252 Dist. restrs. and SS energy: -118.800 (S_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: 242 Temperature: 1.200000 Total energy: -797.566109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.566109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.166109 (E_RNA) where: Base-Base interactions energy: -441.383 where: short stacking energy: -211.358 Base-Backbone interact. energy: -0.513 local terms energy: -233.270611 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -735.446714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.446714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.046714 (E_RNA) where: Base-Base interactions energy: -403.565 where: short stacking energy: -181.235 Base-Backbone interact. energy: 1.606 local terms energy: -211.087007 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -728.400710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.400710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.600710 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -186.398 Base-Backbone interact. energy: -1.379 local terms energy: -199.733238 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -699.513599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.513599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.713599 (E_RNA) where: Base-Base interactions energy: -377.288 where: short stacking energy: -162.559 Base-Backbone interact. energy: -1.176 local terms energy: -211.248950 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1100.914545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.914545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.114545 (E_RNA) where: Base-Base interactions energy: -682.235 where: short stacking energy: -305.009 Base-Backbone interact. energy: -1.588 local terms energy: -298.291278 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -83.261 Dist. restrs. and SS energy: -118.800 (S_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: 243 Temperature: 0.950000 Total energy: -1045.637106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.637106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.237106 (E_RNA) where: Base-Base interactions energy: -634.139 where: short stacking energy: -287.445 Base-Backbone interact. energy: -0.967 local terms energy: -306.131118 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -61.580 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -85.216 Dist. restrs. and SS energy: -104.400 (S_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: 243 Temperature: 1.000000 Total energy: -1016.313404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.313404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.913404 (E_RNA) where: Base-Base interactions energy: -621.196 where: short stacking energy: -265.064 Base-Backbone interact. energy: -0.191 local terms energy: -272.526217 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -69.986 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -944.219245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.219245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.619245 (E_RNA) where: Base-Base interactions energy: -571.214 where: short stacking energy: -242.430 Base-Backbone interact. energy: -0.844 local terms energy: -251.561696 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -64.862 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -915.574599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.574599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.774599 (E_RNA) where: Base-Base interactions energy: -543.722 where: short stacking energy: -235.515 Base-Backbone interact. energy: -0.322 local terms energy: -252.731051 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -758.383746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.383746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.383746 (E_RNA) where: Base-Base interactions energy: -423.004 where: short stacking energy: -210.053 Base-Backbone interact. energy: 1.266 local terms energy: -219.645621 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -833.945758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.945758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.945758 (E_RNA) where: Base-Base interactions energy: -489.264 where: short stacking energy: -217.488 Base-Backbone interact. energy: 0.137 local terms energy: -227.819145 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -738.451555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.451555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.051555 (E_RNA) where: Base-Base interactions energy: -408.209 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.316 local terms energy: -207.525926 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -710.719010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.719010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.319010 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -176.642 Base-Backbone interact. energy: 0.731 local terms energy: -194.288086 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -683.330204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.330204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.530204 (E_RNA) where: Base-Base interactions energy: -383.279 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.912 local terms energy: -180.339611 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1083.626925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.626925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.226925 (E_RNA) where: Base-Base interactions energy: -663.137 where: short stacking energy: -298.825 Base-Backbone interact. energy: -2.084 local terms energy: -296.006633 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -67.602 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -82.347 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1035.149610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.149610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.749610 (E_RNA) where: Base-Base interactions energy: -638.155 where: short stacking energy: -278.243 Base-Backbone interact. energy: -1.541 local terms energy: -291.052890 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -67.399 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -86.620 Dist. restrs. and SS energy: -104.400 (S_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: 244 Temperature: 1.000000 Total energy: -1007.276332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.276332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.876332 (E_RNA) where: Base-Base interactions energy: -608.595 where: short stacking energy: -265.186 Base-Backbone interact. energy: -3.299 local terms energy: -272.982179 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -63.583 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -76.923 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -948.057840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.057840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.657840 (E_RNA) where: Base-Base interactions energy: -555.166 where: short stacking energy: -239.898 Base-Backbone interact. energy: -1.232 local terms energy: -269.259935 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -908.880496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.880496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.880496 (E_RNA) where: Base-Base interactions energy: -538.691 where: short stacking energy: -238.566 Base-Backbone interact. energy: -0.218 local terms energy: -252.971534 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -57.619 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -771.978657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.978657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.378657 (E_RNA) where: Base-Base interactions energy: -427.478 where: short stacking energy: -202.709 Base-Backbone interact. energy: -2.221 local terms energy: -221.680302 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -763.562155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.562155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.162155 (E_RNA) where: Base-Base interactions energy: -442.675 where: short stacking energy: -208.358 Base-Backbone interact. energy: -2.511 local terms energy: -204.975610 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -803.416147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.416147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.416147 (E_RNA) where: Base-Base interactions energy: -473.786 where: short stacking energy: -201.515 Base-Backbone interact. energy: -0.624 local terms energy: -212.006120 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -770.788286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.788286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.188286 (E_RNA) where: Base-Base interactions energy: -424.235 where: short stacking energy: -195.591 Base-Backbone interact. energy: -2.231 local terms energy: -223.722629 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -59.392 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -721.700632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.700632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.900632 (E_RNA) where: Base-Base interactions energy: -402.536 where: short stacking energy: -180.079 Base-Backbone interact. energy: -0.370 local terms energy: -199.994056 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1105.799775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.799775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.399775 (E_RNA) where: Base-Base interactions energy: -676.491 where: short stacking energy: -296.723 Base-Backbone interact. energy: -0.901 local terms energy: -306.007783 where: bonds (distance) C4'-P energy: -55.673 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -63.204 flat angles P-C4'-P energy: -49.655 tors. eta vs tors. theta energy: -81.887 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1024.871716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.871716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.271716 (E_RNA) where: Base-Base interactions energy: -632.195 where: short stacking energy: -283.099 Base-Backbone interact. energy: -2.712 local terms energy: -287.364787 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -84.121 Dist. restrs. and SS energy: -102.600 (S_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: 245 Temperature: 1.000000 Total energy: -1028.073663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.073663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.473663 (E_RNA) where: Base-Base interactions energy: -625.371 where: short stacking energy: -261.455 Base-Backbone interact. energy: -2.006 local terms energy: -280.097173 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -59.265 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -72.980 Dist. restrs. and SS energy: -120.600 (S_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: 245 Temperature: 1.050000 Total energy: -944.565518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.565518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.165518 (E_RNA) where: Base-Base interactions energy: -570.335 where: short stacking energy: -261.937 Base-Backbone interact. energy: 0.393 local terms energy: -252.224329 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -68.449 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -917.545335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.545335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.145335 (E_RNA) where: Base-Base interactions energy: -532.246 where: short stacking energy: -244.141 Base-Backbone interact. energy: -0.847 local terms energy: -262.053218 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -58.854 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -61.705 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -794.269846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.269846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.669846 (E_RNA) where: Base-Base interactions energy: -442.423 where: short stacking energy: -206.398 Base-Backbone interact. energy: -0.883 local terms energy: -230.363308 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -760.716352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.716352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.316352 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -180.844 Base-Backbone interact. energy: -1.386 local terms energy: -224.860938 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -63.867 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -733.922165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.922165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.322165 (E_RNA) where: Base-Base interactions energy: -406.406 where: short stacking energy: -188.113 Base-Backbone interact. energy: -0.310 local terms energy: -215.605941 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -59.081 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -709.942660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.942660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.342660 (E_RNA) where: Base-Base interactions energy: -391.592 where: short stacking energy: -185.867 Base-Backbone interact. energy: 2.633 local terms energy: -200.383987 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -696.881091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.881091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.281091 (E_RNA) where: Base-Base interactions energy: -385.735 where: short stacking energy: -171.519 Base-Backbone interact. energy: 1.933 local terms energy: -192.479565 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1103.404199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.404199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.004199 (E_RNA) where: Base-Base interactions energy: -681.310 where: short stacking energy: -299.734 Base-Backbone interact. energy: 1.473 local terms energy: -301.167530 where: bonds (distance) C4'-P energy: -62.497 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -61.910 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -82.267 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1030.100288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.100288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.300288 (E_RNA) where: Base-Base interactions energy: -630.435 where: short stacking energy: -287.577 Base-Backbone interact. energy: -1.309 local terms energy: -297.555889 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -56.887 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -86.266 Dist. restrs. and SS energy: -100.800 (S_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: 246 Temperature: 1.000000 Total energy: -1050.593015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.593015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.193015 (E_RNA) where: Base-Base interactions energy: -640.437 where: short stacking energy: -282.235 Base-Backbone interact. energy: -2.313 local terms energy: -285.443029 where: bonds (distance) C4'-P energy: -59.058 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -73.310 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -947.649643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.649643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.849643 (E_RNA) where: Base-Base interactions energy: -554.072 where: short stacking energy: -247.927 Base-Backbone interact. energy: -1.155 local terms energy: -273.622738 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -61.515 flat angles C4'-P-C4' energy: -60.213 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -55.566 Dist. restrs. and SS energy: -118.800 (S_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: 246 Temperature: 1.100000 Total energy: -928.197243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.197243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.797243 (E_RNA) where: Base-Base interactions energy: -538.983 where: short stacking energy: -227.683 Base-Backbone interact. energy: -2.449 local terms energy: -264.364785 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -63.195 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -60.136 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -775.394976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.394976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.794976 (E_RNA) where: Base-Base interactions energy: -437.267 where: short stacking energy: -200.479 Base-Backbone interact. energy: -1.157 local terms energy: -216.370994 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -53.668 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -745.963086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.963086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.363086 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -194.000 Base-Backbone interact. energy: -1.201 local terms energy: -204.829655 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -735.364988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.364988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.364988 (E_RNA) where: Base-Base interactions energy: -408.492 where: short stacking energy: -189.161 Base-Backbone interact. energy: -1.282 local terms energy: -208.591246 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -692.352910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.352910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.952910 (E_RNA) where: Base-Base interactions energy: -374.062 where: short stacking energy: -176.690 Base-Backbone interact. energy: 0.632 local terms energy: -196.523420 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -706.045422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.045422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.645422 (E_RNA) where: Base-Base interactions energy: -374.791 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.674 local terms energy: -217.180154 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1101.878544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.878544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.878544 (E_RNA) where: Base-Base interactions energy: -688.865 where: short stacking energy: -307.792 Base-Backbone interact. energy: -2.389 local terms energy: -293.623915 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -46.656 tors. eta vs tors. theta energy: -86.120 Dist. restrs. and SS energy: -117.000 (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: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1051.831463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.831463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.831463 (E_RNA) where: Base-Base interactions energy: -656.403 where: short stacking energy: -279.139 Base-Backbone interact. energy: -1.260 local terms energy: -277.168376 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -62.587 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -72.578 Dist. restrs. and SS energy: -117.000 (S_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: 247 Temperature: 1.000000 Total energy: -1018.136209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.136209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.336209 (E_RNA) where: Base-Base interactions energy: -638.501 where: short stacking energy: -289.529 Base-Backbone interact. energy: -0.634 local terms energy: -278.200338 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -44.270 tors. eta vs tors. theta energy: -77.960 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -948.338095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.338095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.538095 (E_RNA) where: Base-Base interactions energy: -559.940 where: short stacking energy: -260.299 Base-Backbone interact. energy: -1.916 local terms energy: -267.682484 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -66.330 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -70.333 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -929.357966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.357966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.557966 (E_RNA) where: Base-Base interactions energy: -559.625 where: short stacking energy: -254.052 Base-Backbone interact. energy: 1.404 local terms energy: -252.337207 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -59.030 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -797.734615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.734615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.134615 (E_RNA) where: Base-Base interactions energy: -428.838 where: short stacking energy: -208.936 Base-Backbone interact. energy: -0.696 local terms energy: -247.600609 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -788.950435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.950435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.750435 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -212.786 Base-Backbone interact. energy: -1.679 local terms energy: -241.018555 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: -115.200 (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: 247 Temperature: 1.250000 Total energy: -761.478115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.478115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.678115 (E_RNA) where: Base-Base interactions energy: -419.119 where: short stacking energy: -188.620 Base-Backbone interact. energy: 0.012 local terms energy: -223.570938 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -694.649955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.649955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.049955 (E_RNA) where: Base-Base interactions energy: -377.907 where: short stacking energy: -159.524 Base-Backbone interact. energy: -1.154 local terms energy: -194.988748 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -656.502883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.502883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.902883 (E_RNA) where: Base-Base interactions energy: -371.161 where: short stacking energy: -157.592 Base-Backbone interact. energy: 2.471 local terms energy: -167.213505 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1079.738668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.738668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.938668 (E_RNA) where: Base-Base interactions energy: -672.182 where: short stacking energy: -298.061 Base-Backbone interact. energy: -2.495 local terms energy: -286.261806 where: bonds (distance) C4'-P energy: -53.839 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -54.953 tors. eta vs tors. theta energy: -74.319 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1042.313466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.313466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.713466 (E_RNA) where: Base-Base interactions energy: -641.353 where: short stacking energy: -276.725 Base-Backbone interact. energy: -2.634 local terms energy: -277.726204 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -58.665 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -72.528 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1018.666045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.666045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.266045 (E_RNA) where: Base-Base interactions energy: -628.056 where: short stacking energy: -288.505 Base-Backbone interact. energy: -0.617 local terms energy: -285.593546 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -45.609 tors. eta vs tors. theta energy: -85.281 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -959.482263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.482263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.082263 (E_RNA) where: Base-Base interactions energy: -572.128 where: short stacking energy: -260.502 Base-Backbone interact. energy: -0.650 local terms energy: -264.304762 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -61.336 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -74.300 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -941.890004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.890004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.490004 (E_RNA) where: Base-Base interactions energy: -559.697 where: short stacking energy: -249.297 Base-Backbone interact. energy: -0.961 local terms energy: -258.832440 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -72.320 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -800.542246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.542246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.742246 (E_RNA) where: Base-Base interactions energy: -465.286 where: short stacking energy: -205.024 Base-Backbone interact. energy: -1.541 local terms energy: -214.915038 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: -118.800 (S_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: 248 Temperature: 1.200000 Total energy: -795.641690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.641690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.041690 (E_RNA) where: Base-Base interactions energy: -426.320 where: short stacking energy: -206.949 Base-Backbone interact. energy: -0.268 local terms energy: -248.453471 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -54.063 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -740.416031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.416031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.416031 (E_RNA) where: Base-Base interactions energy: -431.924 where: short stacking energy: -177.295 Base-Backbone interact. energy: -1.489 local terms energy: -190.003051 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -703.913426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.913426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.313426 (E_RNA) where: Base-Base interactions energy: -377.301 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.673 local terms energy: -205.339273 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -696.790206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.790206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.990206 (E_RNA) where: Base-Base interactions energy: -386.201 where: short stacking energy: -168.738 Base-Backbone interact. energy: -1.053 local terms energy: -190.735765 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1097.699465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.699465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.299465 (E_RNA) where: Base-Base interactions energy: -688.385 where: short stacking energy: -301.098 Base-Backbone interact. energy: -2.198 local terms energy: -284.716248 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -80.292 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1029.713926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.713926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.113926 (E_RNA) where: Base-Base interactions energy: -638.632 where: short stacking energy: -272.832 Base-Backbone interact. energy: -0.600 local terms energy: -287.881380 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -77.584 Dist. restrs. and SS energy: -102.600 (S_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: 249 Temperature: 1.000000 Total energy: -1020.662190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.662190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.262190 (E_RNA) where: Base-Base interactions energy: -626.760 where: short stacking energy: -274.082 Base-Backbone interact. energy: -4.252 local terms energy: -267.249727 where: bonds (distance) C4'-P energy: -52.102 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -61.449 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -69.205 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -966.559329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.559329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.959329 (E_RNA) where: Base-Base interactions energy: -574.799 where: short stacking energy: -259.862 Base-Backbone interact. energy: -1.957 local terms energy: -269.204082 where: bonds (distance) C4'-P energy: -59.464 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -71.482 Dist. restrs. and SS energy: -120.600 (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: 249 Temperature: 1.100000 Total energy: -935.041012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.041012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.441012 (E_RNA) where: Base-Base interactions energy: -550.156 where: short stacking energy: -238.635 Base-Backbone interact. energy: 4.203 local terms energy: -268.488366 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -45.142 tors. eta vs tors. theta energy: -68.397 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -836.945011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.945011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.945011 (E_RNA) where: Base-Base interactions energy: -479.623 where: short stacking energy: -230.332 Base-Backbone interact. energy: -1.135 local terms energy: -239.187825 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: -117.000 (S_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: 249 Temperature: 1.200000 Total energy: -748.705656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.705656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.905656 (E_RNA) where: Base-Base interactions energy: -415.996 where: short stacking energy: -195.730 Base-Backbone interact. energy: -1.169 local terms energy: -212.740316 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -55.876 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -752.766965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.766965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.166965 (E_RNA) where: Base-Base interactions energy: -411.015 where: short stacking energy: -183.702 Base-Backbone interact. energy: -0.739 local terms energy: -220.412614 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -720.308623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.308623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.508623 (E_RNA) where: Base-Base interactions energy: -396.750 where: short stacking energy: -173.514 Base-Backbone interact. energy: 0.355 local terms energy: -205.113584 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -690.255982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.255982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.455982 (E_RNA) where: Base-Base interactions energy: -379.127 where: short stacking energy: -164.431 Base-Backbone interact. energy: 2.181 local terms energy: -194.509091 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1092.877216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.877216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.277216 (E_RNA) where: Base-Base interactions energy: -671.437 where: short stacking energy: -282.419 Base-Backbone interact. energy: -3.766 local terms energy: -297.074314 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -61.245 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -81.905 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1029.176080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.176080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.976080 (E_RNA) where: Base-Base interactions energy: -631.584 where: short stacking energy: -290.940 Base-Backbone interact. energy: -0.787 local terms energy: -290.605936 where: bonds (distance) C4'-P energy: -53.513 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -62.401 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -90.159 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -980.689499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.689499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.089499 (E_RNA) where: Base-Base interactions energy: -572.749 where: short stacking energy: -248.127 Base-Backbone interact. energy: 1.620 local terms energy: -288.960927 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -62.994 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -73.363 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -997.433664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.433664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.433664 (E_RNA) where: Base-Base interactions energy: -608.969 where: short stacking energy: -259.521 Base-Backbone interact. energy: -2.140 local terms energy: -269.324254 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -70.105 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -927.881201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.881201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.281201 (E_RNA) where: Base-Base interactions energy: -544.312 where: short stacking energy: -248.485 Base-Backbone interact. energy: -0.229 local terms energy: -262.739550 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -74.908 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -852.143243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.143243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.543243 (E_RNA) where: Base-Base interactions energy: -482.555 where: short stacking energy: -232.653 Base-Backbone interact. energy: -1.047 local terms energy: -247.941490 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -766.359678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.359678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.559678 (E_RNA) where: Base-Base interactions energy: -413.930 where: short stacking energy: -196.446 Base-Backbone interact. energy: -1.366 local terms energy: -232.264576 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -747.494805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.494805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.494805 (E_RNA) where: Base-Base interactions energy: -415.309 where: short stacking energy: -203.204 Base-Backbone interact. energy: 0.784 local terms energy: -215.969159 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -54.554 Dist. restrs. and SS energy: -117.000 (S_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: 250 Temperature: 1.300000 Total energy: -722.153723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.153723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353723 (E_RNA) where: Base-Base interactions energy: -388.098 where: short stacking energy: -188.600 Base-Backbone interact. energy: -0.081 local terms energy: -215.174901 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -685.879443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.879443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.479443 (E_RNA) where: Base-Base interactions energy: -378.588 where: short stacking energy: -173.398 Base-Backbone interact. energy: -1.910 local terms energy: -182.981732 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1096.481928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.481928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.081928 (E_RNA) where: Base-Base interactions energy: -687.174 where: short stacking energy: -306.967 Base-Backbone interact. energy: -1.362 local terms energy: -285.545901 where: bonds (distance) C4'-P energy: -57.117 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -80.908 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1029.165606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.165606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.765606 (E_RNA) where: Base-Base interactions energy: -633.428 where: short stacking energy: -284.434 Base-Backbone interact. energy: 0.865 local terms energy: -292.202646 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -58.097 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -83.408 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -981.890100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.890100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.490100 (E_RNA) where: Base-Base interactions energy: -586.135 where: short stacking energy: -274.851 Base-Backbone interact. energy: 1.956 local terms energy: -275.310959 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -61.843 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -77.133 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1003.490353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.490353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.890353 (E_RNA) where: Base-Base interactions energy: -622.692 where: short stacking energy: -262.131 Base-Backbone interact. energy: -1.378 local terms energy: -258.820671 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -71.184 Dist. restrs. and SS energy: -120.600 (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: 251 Temperature: 1.100000 Total energy: -905.985581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.985581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.585581 (E_RNA) where: Base-Base interactions energy: -530.563 where: short stacking energy: -241.757 Base-Backbone interact. energy: 0.231 local terms energy: -253.253875 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -66.323 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -831.218634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.218634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.618634 (E_RNA) where: Base-Base interactions energy: -469.716 where: short stacking energy: -205.765 Base-Backbone interact. energy: -1.311 local terms energy: -239.591714 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -754.474153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.474153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.074153 (E_RNA) where: Base-Base interactions energy: -426.384 where: short stacking energy: -186.800 Base-Backbone interact. energy: -1.298 local terms energy: -204.392132 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -751.707990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.707990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.107990 (E_RNA) where: Base-Base interactions energy: -417.823 where: short stacking energy: -196.304 Base-Backbone interact. energy: -0.287 local terms energy: -212.998636 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -722.331550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.331550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.931550 (E_RNA) where: Base-Base interactions energy: -394.224 where: short stacking energy: -185.524 Base-Backbone interact. energy: -0.686 local terms energy: -214.021533 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -706.585208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.585208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985208 (E_RNA) where: Base-Base interactions energy: -397.707 where: short stacking energy: -178.630 Base-Backbone interact. energy: -0.087 local terms energy: -188.191086 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1097.666664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.666664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.266664 (E_RNA) where: Base-Base interactions energy: -678.147 where: short stacking energy: -295.155 Base-Backbone interact. energy: -2.892 local terms energy: -294.227921 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -65.142 flat angles P-C4'-P energy: -46.027 tors. eta vs tors. theta energy: -75.422 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1018.681482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.681482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.281482 (E_RNA) where: Base-Base interactions energy: -615.289 where: short stacking energy: -277.866 Base-Backbone interact. energy: -2.239 local terms energy: -296.753632 where: bonds (distance) C4'-P energy: -57.334 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -81.883 Dist. restrs. and SS energy: -104.400 (S_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: 252 Temperature: 1.000000 Total energy: -1013.451291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.451291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.451291 (E_RNA) where: Base-Base interactions energy: -613.762 where: short stacking energy: -275.245 Base-Backbone interact. energy: -0.826 local terms energy: -281.863403 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -75.356 Dist. restrs. and SS energy: -117.000 (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: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -962.715585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.715585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.115585 (E_RNA) where: Base-Base interactions energy: -574.735 where: short stacking energy: -263.155 Base-Backbone interact. energy: 3.149 local terms energy: -270.530416 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -72.876 Dist. restrs. and SS energy: -120.600 (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: 252 Temperature: 1.100000 Total energy: -902.053555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.053555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.253555 (E_RNA) where: Base-Base interactions energy: -524.606 where: short stacking energy: -229.845 Base-Backbone interact. energy: -2.509 local terms energy: -256.138617 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -56.359 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -836.677048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.677048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.077048 (E_RNA) where: Base-Base interactions energy: -481.825 where: short stacking energy: -215.105 Base-Backbone interact. energy: -0.862 local terms energy: -233.390861 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -755.420644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.420644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.420644 (E_RNA) where: Base-Base interactions energy: -423.692 where: short stacking energy: -197.502 Base-Backbone interact. energy: 2.431 local terms energy: -217.159563 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -737.305289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.305289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.905289 (E_RNA) where: Base-Base interactions energy: -403.222 where: short stacking energy: -175.718 Base-Backbone interact. energy: -1.021 local terms energy: -210.661879 where: bonds (distance) C4'-P energy: -56.661 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -730.492435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.492435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.092435 (E_RNA) where: Base-Base interactions energy: -406.070 where: short stacking energy: -187.718 Base-Backbone interact. energy: -2.120 local terms energy: -199.901761 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -708.160405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.160405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.760405 (E_RNA) where: Base-Base interactions energy: -392.518 where: short stacking energy: -172.533 Base-Backbone interact. energy: -2.576 local terms energy: -190.666282 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1104.298748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.298748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.698748 (E_RNA) where: Base-Base interactions energy: -689.010 where: short stacking energy: -300.569 Base-Backbone interact. energy: -2.464 local terms energy: -292.225415 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -66.668 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -81.808 Dist. restrs. and SS energy: -120.600 (S_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: 253 Temperature: 0.950000 Total energy: -1009.791725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.791725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.591725 (E_RNA) where: Base-Base interactions energy: -616.574 where: short stacking energy: -276.719 Base-Backbone interact. energy: -1.754 local terms energy: -285.264369 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -80.287 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1021.737400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.737400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.337400 (E_RNA) where: Base-Base interactions energy: -603.695 where: short stacking energy: -268.832 Base-Backbone interact. energy: -1.190 local terms energy: -294.452329 where: bonds (distance) C4'-P energy: -58.169 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -48.707 tors. eta vs tors. theta energy: -71.709 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -928.391772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.391772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.591772 (E_RNA) where: Base-Base interactions energy: -534.908 where: short stacking energy: -245.838 Base-Backbone interact. energy: 0.694 local terms energy: -275.378580 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -48.696 tors. eta vs tors. theta energy: -70.521 Dist. restrs. and SS energy: -118.800 (S_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: 253 Temperature: 1.100000 Total energy: -943.915670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.915670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.515670 (E_RNA) where: Base-Base interactions energy: -556.647 where: short stacking energy: -255.694 Base-Backbone interact. energy: -1.303 local terms energy: -263.566094 where: bonds (distance) C4'-P energy: -57.066 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -69.911 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -826.049835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.049835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.249835 (E_RNA) where: Base-Base interactions energy: -484.510 where: short stacking energy: -224.591 Base-Backbone interact. energy: -1.079 local terms energy: -221.661301 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: -118.800 (S_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: 253 Temperature: 1.200000 Total energy: -736.358237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.358237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.758237 (E_RNA) where: Base-Base interactions energy: -400.449 where: short stacking energy: -180.320 Base-Backbone interact. energy: -0.680 local terms energy: -214.629492 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -723.659637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.659637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.059637 (E_RNA) where: Base-Base interactions energy: -403.593 where: short stacking energy: -181.425 Base-Backbone interact. energy: -0.623 local terms energy: -198.843827 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -718.767992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.767992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.767992 (E_RNA) where: Base-Base interactions energy: -395.432 where: short stacking energy: -182.795 Base-Backbone interact. energy: -1.246 local terms energy: -205.090173 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: -117.000 (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: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -696.251965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.251965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.651965 (E_RNA) where: Base-Base interactions energy: -389.930 where: short stacking energy: -181.825 Base-Backbone interact. energy: -0.640 local terms energy: -194.081780 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1105.477795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.477795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.677795 (E_RNA) where: Base-Base interactions energy: -692.744 where: short stacking energy: -310.015 Base-Backbone interact. energy: -3.099 local terms energy: -290.835408 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -62.002 flat angles C4'-P-C4' energy: -62.444 flat angles P-C4'-P energy: -44.121 tors. eta vs tors. theta energy: -81.105 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1028.128876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.128876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.528876 (E_RNA) where: Base-Base interactions energy: -629.186 where: short stacking energy: -290.812 Base-Backbone interact. energy: -0.872 local terms energy: -295.471264 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -63.957 flat angles P-C4'-P energy: -46.823 tors. eta vs tors. theta energy: -84.181 Dist. restrs. and SS energy: -102.600 (S_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: 254 Temperature: 1.000000 Total energy: -1023.864459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.864459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.064459 (E_RNA) where: Base-Base interactions energy: -618.927 where: short stacking energy: -277.078 Base-Backbone interact. energy: -3.058 local terms energy: -283.079411 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -65.477 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -68.714 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -942.141736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.141736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.541736 (E_RNA) where: Base-Base interactions energy: -560.340 where: short stacking energy: -260.368 Base-Backbone interact. energy: -1.233 local terms energy: -259.968175 where: bonds (distance) C4'-P energy: -55.951 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -73.857 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -939.763341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.763341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.163341 (E_RNA) where: Base-Base interactions energy: -556.843 where: short stacking energy: -242.292 Base-Backbone interact. energy: 0.215 local terms energy: -262.536046 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -68.356 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -826.686668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.686668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.286668 (E_RNA) where: Base-Base interactions energy: -486.938 where: short stacking energy: -225.059 Base-Backbone interact. energy: -1.518 local terms energy: -215.830816 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -779.700039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.700039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.300039 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -213.224 Base-Backbone interact. energy: -1.439 local terms energy: -220.009764 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -747.530013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.530013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.730013 (E_RNA) where: Base-Base interactions energy: -417.379 where: short stacking energy: -191.232 Base-Backbone interact. energy: 1.372 local terms energy: -212.722954 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: -118.800 (S_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: 254 Temperature: 1.300000 Total energy: -733.577538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.577538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.177538 (E_RNA) where: Base-Base interactions energy: -389.482 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.594 local terms energy: -221.101362 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -672.318872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.318872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.918872 (E_RNA) where: Base-Base interactions energy: -367.569 where: short stacking energy: -162.094 Base-Backbone interact. energy: -1.794 local terms energy: -180.555824 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1112.041553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.041553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.641553 (E_RNA) where: Base-Base interactions energy: -686.767 where: short stacking energy: -301.399 Base-Backbone interact. energy: -0.708 local terms energy: -302.166786 where: bonds (distance) C4'-P energy: -56.779 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -59.253 flat angles P-C4'-P energy: -45.501 tors. eta vs tors. theta energy: -86.397 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1018.403374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.403374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.803374 (E_RNA) where: Base-Base interactions energy: -609.056 where: short stacking energy: -271.192 Base-Backbone interact. energy: -1.573 local terms energy: -287.174151 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -65.207 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -79.269 Dist. restrs. and SS energy: -120.600 (S_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: 255 Temperature: 1.000000 Total energy: -989.457718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.457718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.857718 (E_RNA) where: Base-Base interactions energy: -606.609 where: short stacking energy: -270.884 Base-Backbone interact. energy: -1.223 local terms energy: -279.026468 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -41.140 tors. eta vs tors. theta energy: -78.219 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -936.672784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.672784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.272784 (E_RNA) where: Base-Base interactions energy: -540.023 where: short stacking energy: -246.220 Base-Backbone interact. energy: -1.816 local terms energy: -272.433408 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -64.714 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -954.002002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.002002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.402002 (E_RNA) where: Base-Base interactions energy: -572.963 where: short stacking energy: -262.685 Base-Backbone interact. energy: -0.865 local terms energy: -259.573969 where: bonds (distance) C4'-P energy: -55.494 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -72.172 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -762.452006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.452006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.652006 (E_RNA) where: Base-Base interactions energy: -415.232 where: short stacking energy: -195.262 Base-Backbone interact. energy: -1.983 local terms energy: -226.437695 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -785.141432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.141432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.141432 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -206.404 Base-Backbone interact. energy: -0.350 local terms energy: -229.657744 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -57.803 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -706.667828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.667828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.267828 (E_RNA) where: Base-Base interactions energy: -377.965 where: short stacking energy: -180.861 Base-Backbone interact. energy: 7.215 local terms energy: -222.518090 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -736.102281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.102281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.502281 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -186.615 Base-Backbone interact. energy: -1.734 local terms energy: -204.424811 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -668.758000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.758000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.958000 (E_RNA) where: Base-Base interactions energy: -370.347 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.532 local terms energy: -179.079211 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1105.025775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.025775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.425775 (E_RNA) where: Base-Base interactions energy: -683.489 where: short stacking energy: -299.069 Base-Backbone interact. energy: -1.222 local terms energy: -299.715218 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -61.104 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -85.251 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1013.736311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.736311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.336311 (E_RNA) where: Base-Base interactions energy: -616.403 where: short stacking energy: -271.883 Base-Backbone interact. energy: -0.564 local terms energy: -274.368651 where: bonds (distance) C4'-P energy: -55.710 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -71.001 Dist. restrs. and SS energy: -122.400 (S_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: 256 Temperature: 1.000000 Total energy: -998.082486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.082486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.482486 (E_RNA) where: Base-Base interactions energy: -632.819 where: short stacking energy: -271.453 Base-Backbone interact. energy: 4.021 local terms energy: -266.684884 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -74.983 Dist. restrs. and SS energy: -102.600 (S_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: 256 Temperature: 1.050000 Total energy: -947.372030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.372030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.572030 (E_RNA) where: Base-Base interactions energy: -562.675 where: short stacking energy: -260.848 Base-Backbone interact. energy: -0.462 local terms energy: -265.434745 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -59.975 Dist. restrs. and SS energy: -118.800 (S_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: 256 Temperature: 1.100000 Total energy: -930.816873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.816873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.216873 (E_RNA) where: Base-Base interactions energy: -555.206 where: short stacking energy: -255.837 Base-Backbone interact. energy: -1.028 local terms energy: -253.983723 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -774.006489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.006489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.206489 (E_RNA) where: Base-Base interactions energy: -424.065 where: short stacking energy: -190.746 Base-Backbone interact. energy: -1.065 local terms energy: -230.076237 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -764.806687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.806687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.206687 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -207.166 Base-Backbone interact. energy: -0.505 local terms energy: -218.009613 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -709.204007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.204007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.604007 (E_RNA) where: Base-Base interactions energy: -371.742 where: short stacking energy: -148.947 Base-Backbone interact. energy: -0.520 local terms energy: -216.341866 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -746.195859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.195859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.995859 (E_RNA) where: Base-Base interactions energy: -405.826 where: short stacking energy: -187.879 Base-Backbone interact. energy: 0.325 local terms energy: -225.494603 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -697.657596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.657596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.657596 (E_RNA) where: Base-Base interactions energy: -372.695 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.157 local terms energy: -207.805492 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1111.932651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.932651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.532651 (E_RNA) where: Base-Base interactions energy: -678.506 where: short stacking energy: -300.313 Base-Backbone interact. energy: -1.102 local terms energy: -309.923994 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -63.461 flat angles P-C4'-P energy: -45.010 tors. eta vs tors. theta energy: -87.187 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1007.134255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.134255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.534255 (E_RNA) where: Base-Base interactions energy: -641.127 where: short stacking energy: -280.998 Base-Backbone interact. energy: -3.005 local terms energy: -260.402010 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -74.228 Dist. restrs. and SS energy: -102.600 (S_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: 257 Temperature: 1.000000 Total energy: -1007.986667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.986667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.586667 (E_RNA) where: Base-Base interactions energy: -613.181 where: short stacking energy: -266.585 Base-Backbone interact. energy: -1.203 local terms energy: -271.203598 where: bonds (distance) C4'-P energy: -55.507 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -961.316521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.316521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.316521 (E_RNA) where: Base-Base interactions energy: -578.510 where: short stacking energy: -242.601 Base-Backbone interact. energy: -0.968 local terms energy: -264.838411 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -940.167626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.167626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.567626 (E_RNA) where: Base-Base interactions energy: -564.449 where: short stacking energy: -257.280 Base-Backbone interact. energy: -0.563 local terms energy: -254.555522 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -58.797 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -765.796985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.796985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.196985 (E_RNA) where: Base-Base interactions energy: -418.320 where: short stacking energy: -193.726 Base-Backbone interact. energy: -1.316 local terms energy: -225.560699 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -765.646679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.646679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.046679 (E_RNA) where: Base-Base interactions energy: -430.812 where: short stacking energy: -199.763 Base-Backbone interact. energy: -1.098 local terms energy: -213.136512 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -759.493123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.493123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.093123 (E_RNA) where: Base-Base interactions energy: -420.350 where: short stacking energy: -186.918 Base-Backbone interact. energy: 0.567 local terms energy: -217.310239 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -685.926673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.926673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.326673 (E_RNA) where: Base-Base interactions energy: -369.981 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.865 local terms energy: -194.480389 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -684.208735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.208735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.208735 (E_RNA) where: Base-Base interactions energy: -370.170 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.609 local terms energy: -196.430556 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1101.019867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.019867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.419867 (E_RNA) where: Base-Base interactions energy: -685.110 where: short stacking energy: -296.558 Base-Backbone interact. energy: -2.670 local terms energy: -292.640000 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -61.687 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -83.733 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1010.893837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.893837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.293837 (E_RNA) where: Base-Base interactions energy: -623.739 where: short stacking energy: -279.318 Base-Backbone interact. energy: -2.229 local terms energy: -282.325050 where: bonds (distance) C4'-P energy: -52.560 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -63.729 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -78.248 Dist. restrs. and SS energy: -102.600 (S_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: 258 Temperature: 1.000000 Total energy: -994.468930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.468930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.868930 (E_RNA) where: Base-Base interactions energy: -600.121 where: short stacking energy: -277.933 Base-Backbone interact. energy: -3.509 local terms energy: -270.238881 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -76.509 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -980.374021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.374021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.374021 (E_RNA) where: Base-Base interactions energy: -595.560 where: short stacking energy: -266.823 Base-Backbone interact. energy: -1.185 local terms energy: -266.628556 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -71.584 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -946.967064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.967064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.367064 (E_RNA) where: Base-Base interactions energy: -570.165 where: short stacking energy: -261.347 Base-Backbone interact. energy: 0.340 local terms energy: -256.541759 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -65.777 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -766.605790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.605790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.205790 (E_RNA) where: Base-Base interactions energy: -415.054 where: short stacking energy: -184.614 Base-Backbone interact. energy: 0.188 local terms energy: -229.339985 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -764.105949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.105949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.705949 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -200.146 Base-Backbone interact. energy: -0.121 local terms energy: -204.558735 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -729.293307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.293307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.493307 (E_RNA) where: Base-Base interactions energy: -395.907 where: short stacking energy: -175.273 Base-Backbone interact. energy: -0.911 local terms energy: -213.675829 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -737.390510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.390510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.990510 (E_RNA) where: Base-Base interactions energy: -424.496 where: short stacking energy: -176.667 Base-Backbone interact. energy: 4.247 local terms energy: -194.741358 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -697.146576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.146576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.146576 (E_RNA) where: Base-Base interactions energy: -398.561 where: short stacking energy: -176.917 Base-Backbone interact. energy: -1.492 local terms energy: -180.093694 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1102.629750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.629750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.229750 (E_RNA) where: Base-Base interactions energy: -685.959 where: short stacking energy: -293.443 Base-Backbone interact. energy: -2.039 local terms energy: -292.232209 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -84.888 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1019.124904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.124904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.324905 (E_RNA) where: Base-Base interactions energy: -640.369 where: short stacking energy: -299.324 Base-Backbone interact. energy: -0.220 local terms energy: -277.735786 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -44.355 tors. eta vs tors. theta energy: -74.134 Dist. restrs. and SS energy: -100.800 (S_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: 259 Temperature: 1.000000 Total energy: -985.502238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.502238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.302238 (E_RNA) where: Base-Base interactions energy: -595.501 where: short stacking energy: -270.466 Base-Backbone interact. energy: -1.110 local terms energy: -273.691366 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -66.720 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -980.308776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.308776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.708776 (E_RNA) where: Base-Base interactions energy: -597.265 where: short stacking energy: -259.608 Base-Backbone interact. energy: -2.175 local terms energy: -260.268606 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -63.091 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -68.029 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -951.148192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.148192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.548192 (E_RNA) where: Base-Base interactions energy: -559.379 where: short stacking energy: -252.578 Base-Backbone interact. energy: -2.159 local terms energy: -269.010928 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -72.097 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -810.867201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.867201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.067201 (E_RNA) where: Base-Base interactions energy: -452.033 where: short stacking energy: -218.942 Base-Backbone interact. energy: -1.761 local terms energy: -238.273237 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -796.027117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.027117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.627117 (E_RNA) where: Base-Base interactions energy: -450.885 where: short stacking energy: -203.625 Base-Backbone interact. energy: -1.000 local terms energy: -221.742785 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -749.392430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.392430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.792430 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -186.388 Base-Backbone interact. energy: -3.232 local terms energy: -207.419725 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -711.102148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.102148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.702148 (E_RNA) where: Base-Base interactions energy: -390.392 where: short stacking energy: -173.725 Base-Backbone interact. energy: -0.537 local terms energy: -197.772382 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -721.783816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.783816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.783816 (E_RNA) where: Base-Base interactions energy: -403.735 where: short stacking energy: -168.701 Base-Backbone interact. energy: 1.148 local terms energy: -202.196936 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1086.699182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.699182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.299182 (E_RNA) where: Base-Base interactions energy: -676.845 where: short stacking energy: -289.165 Base-Backbone interact. energy: -4.759 local terms energy: -282.695050 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -83.127 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1014.409126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.409126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.209126 (E_RNA) where: Base-Base interactions energy: -636.242 where: short stacking energy: -284.345 Base-Backbone interact. energy: -1.548 local terms energy: -270.418988 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -78.923 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1029.297294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.297294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.897294 (E_RNA) where: Base-Base interactions energy: -622.537 where: short stacking energy: -283.430 Base-Backbone interact. energy: -1.261 local terms energy: -283.099040 where: bonds (distance) C4'-P energy: -61.312 bonds (distance) P-C4' energy: -60.689 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -66.998 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -948.325148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.325148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.725148 (E_RNA) where: Base-Base interactions energy: -561.726 where: short stacking energy: -262.299 Base-Backbone interact. energy: -0.627 local terms energy: -265.371989 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -70.366 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -947.096338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.096338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.296338 (E_RNA) where: Base-Base interactions energy: -556.992 where: short stacking energy: -265.836 Base-Backbone interact. energy: -0.924 local terms energy: -270.380887 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -60.841 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -78.107 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -809.947676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.947676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.947676 (E_RNA) where: Base-Base interactions energy: -464.278 where: short stacking energy: -223.170 Base-Backbone interact. energy: 0.531 local terms energy: -229.200874 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -55.593 Dist. restrs. and SS energy: -117.000 (S_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: 260 Temperature: 1.200000 Total energy: -763.899073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.899073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.099073 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -197.614 Base-Backbone interact. energy: -0.689 local terms energy: -222.344748 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -783.053593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.053593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.453593 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -200.798 Base-Backbone interact. energy: -2.241 local terms energy: -216.377497 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -723.448974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.448974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.048974 (E_RNA) where: Base-Base interactions energy: -397.787 where: short stacking energy: -178.671 Base-Backbone interact. energy: -0.608 local terms energy: -202.654485 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -675.266102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.266102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.466102 (E_RNA) where: Base-Base interactions energy: -372.293 where: short stacking energy: -175.239 Base-Backbone interact. energy: -1.418 local terms energy: -182.754525 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1104.157792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.157792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.557792 (E_RNA) where: Base-Base interactions energy: -673.372 where: short stacking energy: -287.249 Base-Backbone interact. energy: -4.587 local terms energy: -305.598944 where: bonds (distance) C4'-P energy: -52.789 bonds (distance) P-C4' energy: -58.287 flat angles C4'-P-C4' energy: -63.532 flat angles P-C4'-P energy: -48.203 tors. eta vs tors. theta energy: -82.787 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1017.623414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.623414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.223414 (E_RNA) where: Base-Base interactions energy: -615.861 where: short stacking energy: -268.774 Base-Backbone interact. energy: -1.633 local terms energy: -277.728784 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -70.474 Dist. restrs. and SS energy: -122.400 (S_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: 261 Temperature: 1.000000 Total energy: -1014.068898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.068898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.668898 (E_RNA) where: Base-Base interactions energy: -621.023 where: short stacking energy: -295.530 Base-Backbone interact. energy: -2.056 local terms energy: -286.589308 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -63.562 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -80.927 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -972.129674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.129674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.729674 (E_RNA) where: Base-Base interactions energy: -579.029 where: short stacking energy: -263.980 Base-Backbone interact. energy: -0.663 local terms energy: -270.037621 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -63.643 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -76.536 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -936.568659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.568659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.168659 (E_RNA) where: Base-Base interactions energy: -562.173 where: short stacking energy: -255.176 Base-Backbone interact. energy: -0.026 local terms energy: -251.968892 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -59.347 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -66.257 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -787.758588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.758588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.358588 (E_RNA) where: Base-Base interactions energy: -444.622 where: short stacking energy: -216.327 Base-Backbone interact. energy: -1.238 local terms energy: -219.498545 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -739.698925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.698925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.298925 (E_RNA) where: Base-Base interactions energy: -399.451 where: short stacking energy: -179.625 Base-Backbone interact. energy: 0.844 local terms energy: -218.692421 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -742.240437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.240437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.040437 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -196.344 Base-Backbone interact. energy: -1.817 local terms energy: -215.958827 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -704.024193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.024193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.424193 (E_RNA) where: Base-Base interactions energy: -392.448 where: short stacking energy: -174.428 Base-Backbone interact. energy: 0.695 local terms energy: -191.670769 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -703.461424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.461424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.261424 (E_RNA) where: Base-Base interactions energy: -367.665 where: short stacking energy: -162.258 Base-Backbone interact. energy: 1.778 local terms energy: -222.373820 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -56.270 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1083.027909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.027909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.627909 (E_RNA) where: Base-Base interactions energy: -661.840 where: short stacking energy: -288.197 Base-Backbone interact. energy: -1.867 local terms energy: -296.920879 where: bonds (distance) C4'-P energy: -53.169 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -65.003 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -79.524 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1019.044937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.044937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.644937 (E_RNA) where: Base-Base interactions energy: -637.731 where: short stacking energy: -275.848 Base-Backbone interact. energy: -2.193 local terms energy: -256.720455 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -66.381 Dist. restrs. and SS energy: -122.400 (S_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: 262 Temperature: 1.000000 Total energy: -1005.814887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.814887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.414887 (E_RNA) where: Base-Base interactions energy: -625.888 where: short stacking energy: -281.156 Base-Backbone interact. energy: -3.779 local terms energy: -271.747997 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -79.607 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -975.713641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.713641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.113641 (E_RNA) where: Base-Base interactions energy: -576.588 where: short stacking energy: -272.457 Base-Backbone interact. energy: -0.673 local terms energy: -277.853146 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -62.987 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -71.485 Dist. restrs. and SS energy: -120.600 (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: 262 Temperature: 1.100000 Total energy: -924.726586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.726586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.126586 (E_RNA) where: Base-Base interactions energy: -547.516 where: short stacking energy: -254.215 Base-Backbone interact. energy: -1.473 local terms energy: -255.137669 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -57.844 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -68.533 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -794.766106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.766106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.366106 (E_RNA) where: Base-Base interactions energy: -441.029 where: short stacking energy: -209.659 Base-Backbone interact. energy: -0.429 local terms energy: -239.907752 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -54.632 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -764.315766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.315766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.915766 (E_RNA) where: Base-Base interactions energy: -410.116 where: short stacking energy: -182.200 Base-Backbone interact. energy: -3.068 local terms energy: -228.731353 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -63.850 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -721.486818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.486818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.686818 (E_RNA) where: Base-Base interactions energy: -377.977 where: short stacking energy: -167.039 Base-Backbone interact. energy: -1.838 local terms energy: -222.871256 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -700.944553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.944553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.544553 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -192.795 Base-Backbone interact. energy: 1.106 local terms energy: -167.854565 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -680.563467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.563467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.163467 (E_RNA) where: Base-Base interactions energy: -378.912 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.756 local terms energy: -178.495214 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1090.535475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.535475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.935475 (E_RNA) where: Base-Base interactions energy: -665.235 where: short stacking energy: -287.530 Base-Backbone interact. energy: -3.224 local terms energy: -301.476490 where: bonds (distance) C4'-P energy: -54.693 bonds (distance) P-C4' energy: -60.940 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -85.789 Dist. restrs. and SS energy: -120.600 (S_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: 263 Temperature: 0.950000 Total energy: -1039.370814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.370814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.970814 (E_RNA) where: Base-Base interactions energy: -640.086 where: short stacking energy: -284.051 Base-Backbone interact. energy: -0.200 local terms energy: -294.684997 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -65.154 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -81.673 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1011.821283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.821283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.421283 (E_RNA) where: Base-Base interactions energy: -612.938 where: short stacking energy: -261.526 Base-Backbone interact. energy: 0.055 local terms energy: -276.537698 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -71.908 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -946.492557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.492557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.092557 (E_RNA) where: Base-Base interactions energy: -564.413 where: short stacking energy: -253.978 Base-Backbone interact. energy: -0.195 local terms energy: -259.484099 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -62.116 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -939.367042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.367042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.567042 (E_RNA) where: Base-Base interactions energy: -558.007 where: short stacking energy: -256.258 Base-Backbone interact. energy: -1.195 local terms energy: -261.364884 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -66.659 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -793.728446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.728446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.128446 (E_RNA) where: Base-Base interactions energy: -426.617 where: short stacking energy: -198.426 Base-Backbone interact. energy: -0.984 local terms energy: -245.527474 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -53.381 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -781.552886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.552886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.952886 (E_RNA) where: Base-Base interactions energy: -439.216 where: short stacking energy: -209.812 Base-Backbone interact. energy: -0.590 local terms energy: -221.147274 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -725.274045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.274045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.874045 (E_RNA) where: Base-Base interactions energy: -406.768 where: short stacking energy: -187.012 Base-Backbone interact. energy: -0.598 local terms energy: -195.508042 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -718.505497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.505497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.905497 (E_RNA) where: Base-Base interactions energy: -374.955 where: short stacking energy: -164.060 Base-Backbone interact. energy: 1.327 local terms energy: -224.277184 where: bonds (distance) C4'-P energy: -57.732 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -681.390892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.390892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.590892 (E_RNA) where: Base-Base interactions energy: -387.607 where: short stacking energy: -176.484 Base-Backbone interact. energy: 3.163 local terms energy: -178.147076 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1098.013156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.013156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.413156 (E_RNA) where: Base-Base interactions energy: -678.562 where: short stacking energy: -302.180 Base-Backbone interact. energy: -1.234 local terms energy: -297.617898 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -65.653 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -84.503 Dist. restrs. and SS energy: -120.600 (S_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: 264 Temperature: 0.950000 Total energy: -1048.637214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.637214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.237214 (E_RNA) where: Base-Base interactions energy: -657.132 where: short stacking energy: -291.956 Base-Backbone interact. energy: -0.330 local terms energy: -286.775615 where: bonds (distance) C4'-P energy: -54.846 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -64.604 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -84.388 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -981.142589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.142589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.742589 (E_RNA) where: Base-Base interactions energy: -584.349 where: short stacking energy: -258.262 Base-Backbone interact. energy: -3.044 local terms energy: -271.349115 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -68.186 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -958.047719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.047719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.447719 (E_RNA) where: Base-Base interactions energy: -573.538 where: short stacking energy: -255.947 Base-Backbone interact. energy: -2.280 local terms energy: -261.629618 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -62.540 Dist. restrs. and SS energy: -120.600 (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: 264 Temperature: 1.100000 Total energy: -924.864461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.864461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.064461 (E_RNA) where: Base-Base interactions energy: -562.223 where: short stacking energy: -247.337 Base-Backbone interact. energy: 0.117 local terms energy: -243.957643 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -62.669 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -798.366515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.366515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.966515 (E_RNA) where: Base-Base interactions energy: -450.800 where: short stacking energy: -214.045 Base-Backbone interact. energy: -0.778 local terms energy: -224.388476 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -766.200894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.200894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.000894 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -182.174 Base-Backbone interact. energy: -0.810 local terms energy: -222.564627 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: -115.200 (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: 264 Temperature: 1.250000 Total energy: -718.507920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.507920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.107920 (E_RNA) where: Base-Base interactions energy: -402.414 where: short stacking energy: -183.136 Base-Backbone interact. energy: -0.772 local terms energy: -201.922436 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -695.753108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.753108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.553108 (E_RNA) where: Base-Base interactions energy: -381.695 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.771 local terms energy: -198.086719 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -682.229691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.229691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.629691 (E_RNA) where: Base-Base interactions energy: -361.286 where: short stacking energy: -152.301 Base-Backbone interact. energy: 3.298 local terms energy: -203.641418 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1097.213615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.213615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.813615 (E_RNA) where: Base-Base interactions energy: -686.273 where: short stacking energy: -290.062 Base-Backbone interact. energy: -0.476 local terms energy: -288.065005 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -63.967 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -79.195 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1038.879353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.879353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.479353 (E_RNA) where: Base-Base interactions energy: -639.396 where: short stacking energy: -301.464 Base-Backbone interact. energy: -0.225 local terms energy: -294.859218 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -60.994 flat angles P-C4'-P energy: -49.193 tors. eta vs tors. theta energy: -86.013 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1002.180703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.180703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.780703 (E_RNA) where: Base-Base interactions energy: -608.225 where: short stacking energy: -260.307 Base-Backbone interact. energy: -1.938 local terms energy: -269.617602 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -60.208 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -955.428355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.428355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.028355 (E_RNA) where: Base-Base interactions energy: -569.020 where: short stacking energy: -257.805 Base-Backbone interact. energy: -0.221 local terms energy: -263.787991 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -55.089 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -72.921 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -959.736572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.736572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.336572 (E_RNA) where: Base-Base interactions energy: -575.145 where: short stacking energy: -239.971 Base-Backbone interact. energy: -1.835 local terms energy: -260.357025 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -63.039 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -785.030071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.030071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.430071 (E_RNA) where: Base-Base interactions energy: -452.398 where: short stacking energy: -215.967 Base-Backbone interact. energy: -2.357 local terms energy: -209.675299 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -790.039717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.039717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.439717 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -217.284 Base-Backbone interact. energy: -1.212 local terms energy: -238.427723 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -55.637 Dist. restrs. and SS energy: -111.600 (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: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -711.159417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.159417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.159417 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -181.691 Base-Backbone interact. energy: -1.718 local terms energy: -196.160721 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: -117.000 (S_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: 265 Temperature: 1.300000 Total energy: -718.306878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.306878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.506878 (E_RNA) where: Base-Base interactions energy: -398.697 where: short stacking energy: -175.508 Base-Backbone interact. energy: 0.341 local terms energy: -201.151122 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -690.811812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.811812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.611812 (E_RNA) where: Base-Base interactions energy: -369.499 where: short stacking energy: -166.794 Base-Backbone interact. energy: -1.353 local terms energy: -204.759151 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -56.676 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1093.746310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.746310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.346310 (E_RNA) where: Base-Base interactions energy: -680.624 where: short stacking energy: -296.162 Base-Backbone interact. energy: -0.323 local terms energy: -290.399440 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -63.743 flat angles P-C4'-P energy: -52.717 tors. eta vs tors. theta energy: -77.504 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1013.343591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.343591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.143591 (E_RNA) where: Base-Base interactions energy: -621.536 where: short stacking energy: -268.459 Base-Backbone interact. energy: -0.889 local terms energy: -284.718699 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -65.490 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -75.012 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1005.721560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.721560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.121560 (E_RNA) where: Base-Base interactions energy: -616.137 where: short stacking energy: -269.595 Base-Backbone interact. energy: -3.459 local terms energy: -265.525904 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -68.606 Dist. restrs. and SS energy: -120.600 (S_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: 266 Temperature: 1.050000 Total energy: -937.209542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.209542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.609542 (E_RNA) where: Base-Base interactions energy: -553.342 where: short stacking energy: -266.372 Base-Backbone interact. energy: 0.250 local terms energy: -263.517980 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -69.887 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -929.741415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.741415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.141415 (E_RNA) where: Base-Base interactions energy: -557.231 where: short stacking energy: -241.243 Base-Backbone interact. energy: 1.848 local terms energy: -253.758049 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -63.996 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -780.539441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.539441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.939441 (E_RNA) where: Base-Base interactions energy: -429.787 where: short stacking energy: -217.883 Base-Backbone interact. energy: 0.506 local terms energy: -230.658637 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -734.063776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.063776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.063776 (E_RNA) where: Base-Base interactions energy: -410.777 where: short stacking energy: -181.165 Base-Backbone interact. energy: 0.051 local terms energy: -206.337435 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -722.842190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.842190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.242190 (E_RNA) where: Base-Base interactions energy: -376.620 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.669 local terms energy: -224.953295 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -704.239487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.239487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.839487 (E_RNA) where: Base-Base interactions energy: -400.934 where: short stacking energy: -163.721 Base-Backbone interact. energy: 3.030 local terms energy: -183.935199 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -693.757212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.757212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.157212 (E_RNA) where: Base-Base interactions energy: -378.441 where: short stacking energy: -166.453 Base-Backbone interact. energy: 0.220 local terms energy: -194.936669 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1078.638921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.638921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.238921 (E_RNA) where: Base-Base interactions energy: -648.272 where: short stacking energy: -292.857 Base-Backbone interact. energy: -2.401 local terms energy: -305.565578 where: bonds (distance) C4'-P energy: -56.870 bonds (distance) P-C4' energy: -59.990 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -46.428 tors. eta vs tors. theta energy: -80.342 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1013.806157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.806157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.406157 (E_RNA) where: Base-Base interactions energy: -613.689 where: short stacking energy: -288.865 Base-Backbone interact. energy: -0.950 local terms energy: -294.767307 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -58.652 flat angles C4'-P-C4' energy: -61.264 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -80.583 Dist. restrs. and SS energy: -104.400 (S_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: 267 Temperature: 1.000000 Total energy: -1019.962713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.962713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.362713 (E_RNA) where: Base-Base interactions energy: -605.156 where: short stacking energy: -288.243 Base-Backbone interact. energy: -3.975 local terms energy: -290.231297 where: bonds (distance) C4'-P energy: -61.325 bonds (distance) P-C4' energy: -56.998 flat angles C4'-P-C4' energy: -56.809 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -75.448 Dist. restrs. and SS energy: -120.600 (S_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: 267 Temperature: 1.050000 Total energy: -950.898559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.898559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.298559 (E_RNA) where: Base-Base interactions energy: -570.084 where: short stacking energy: -258.065 Base-Backbone interact. energy: -1.233 local terms energy: -258.981635 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -58.967 Dist. restrs. and SS energy: -120.600 (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: 267 Temperature: 1.100000 Total energy: -942.150594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.150594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.350594 (E_RNA) where: Base-Base interactions energy: -554.662 where: short stacking energy: -245.361 Base-Backbone interact. energy: -0.747 local terms energy: -267.941614 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -765.589410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.589410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.989410 (E_RNA) where: Base-Base interactions energy: -430.866 where: short stacking energy: -213.300 Base-Backbone interact. energy: -1.975 local terms energy: -212.147895 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -752.326897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.326897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.326897 (E_RNA) where: Base-Base interactions energy: -425.997 where: short stacking energy: -200.900 Base-Backbone interact. energy: 0.682 local terms energy: -210.012179 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -752.644168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.644168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.444168 (E_RNA) where: Base-Base interactions energy: -426.804 where: short stacking energy: -188.928 Base-Backbone interact. energy: 0.295 local terms energy: -210.935284 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -744.993042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.993042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.593042 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -184.543 Base-Backbone interact. energy: -0.553 local terms energy: -210.003973 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -724.750826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.750826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.150826 (E_RNA) where: Base-Base interactions energy: -404.607 where: short stacking energy: -178.254 Base-Backbone interact. energy: -0.875 local terms energy: -207.668614 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: -111.600 (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: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1042.275925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.275925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.675925 (E_RNA) where: Base-Base interactions energy: -644.031 where: short stacking energy: -300.807 Base-Backbone interact. energy: -1.096 local terms energy: -294.549604 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -66.318 flat angles P-C4'-P energy: -41.602 tors. eta vs tors. theta energy: -84.749 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1058.958683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.958683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.558683 (E_RNA) where: Base-Base interactions energy: -645.705 where: short stacking energy: -282.498 Base-Backbone interact. energy: -1.599 local terms energy: -289.254815 where: bonds (distance) C4'-P energy: -58.076 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -60.946 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -79.647 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1009.053882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.053882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.253882 (E_RNA) where: Base-Base interactions energy: -612.111 where: short stacking energy: -277.108 Base-Backbone interact. energy: -2.283 local terms energy: -275.860091 where: bonds (distance) C4'-P energy: -52.776 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -62.350 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -968.968681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.968681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.368681 (E_RNA) where: Base-Base interactions energy: -588.766 where: short stacking energy: -262.452 Base-Backbone interact. energy: -0.139 local terms energy: -259.464152 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -59.875 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: -120.600 (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: 268 Temperature: 1.100000 Total energy: -935.118716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.118716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.718716 (E_RNA) where: Base-Base interactions energy: -558.507 where: short stacking energy: -253.662 Base-Backbone interact. energy: 1.374 local terms energy: -255.585565 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -69.827 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -754.871620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.871620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.271620 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -189.469 Base-Backbone interact. energy: 1.462 local terms energy: -216.750773 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -846.563486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.563486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.963486 (E_RNA) where: Base-Base interactions energy: -501.769 where: short stacking energy: -220.527 Base-Backbone interact. energy: -0.943 local terms energy: -223.251493 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -53.619 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -722.139919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.139919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.739919 (E_RNA) where: Base-Base interactions energy: -410.447 where: short stacking energy: -185.861 Base-Backbone interact. energy: -0.536 local terms energy: -188.756657 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -721.913806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.913806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.313806 (E_RNA) where: Base-Base interactions energy: -391.189 where: short stacking energy: -181.577 Base-Backbone interact. energy: 0.613 local terms energy: -210.737560 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -682.299105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.299105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.499105 (E_RNA) where: Base-Base interactions energy: -373.026 where: short stacking energy: -162.893 Base-Backbone interact. energy: -2.193 local terms energy: -197.280443 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: -109.800 (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: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1048.149519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.149519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.349519 (E_RNA) where: Base-Base interactions energy: -640.816 where: short stacking energy: -290.697 Base-Backbone interact. energy: -1.838 local terms energy: -304.696468 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -57.888 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -45.939 tors. eta vs tors. theta energy: -86.956 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1086.946863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.946863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.146863 (E_RNA) where: Base-Base interactions energy: -664.015 where: short stacking energy: -292.787 Base-Backbone interact. energy: 0.511 local terms energy: -304.643150 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -66.418 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -84.229 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1000.549968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.549968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.949968 (E_RNA) where: Base-Base interactions energy: -608.745 where: short stacking energy: -250.288 Base-Backbone interact. energy: -2.544 local terms energy: -268.661144 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -66.729 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -64.518 Dist. restrs. and SS energy: -120.600 (S_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: 269 Temperature: 1.050000 Total energy: -966.893869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.893869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.293869 (E_RNA) where: Base-Base interactions energy: -575.029 where: short stacking energy: -270.041 Base-Backbone interact. energy: 0.000 local terms energy: -271.264809 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -72.150 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -971.796572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.796572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.396572 (E_RNA) where: Base-Base interactions energy: -596.467 where: short stacking energy: -263.475 Base-Backbone interact. energy: 1.843 local terms energy: -254.772189 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -76.686 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -910.975422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.975422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.575422 (E_RNA) where: Base-Base interactions energy: -522.934 where: short stacking energy: -244.253 Base-Backbone interact. energy: -0.674 local terms energy: -264.967195 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -60.540 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -57.598 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -749.453341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.453341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.053341 (E_RNA) where: Base-Base interactions energy: -422.827 where: short stacking energy: -189.897 Base-Backbone interact. energy: -1.195 local terms energy: -203.030483 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -728.627967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.627967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.227967 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -189.713 Base-Backbone interact. energy: 0.467 local terms energy: -188.244222 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -719.965103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.965103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.565103 (E_RNA) where: Base-Base interactions energy: -369.923 where: short stacking energy: -174.024 Base-Backbone interact. energy: -1.682 local terms energy: -225.960341 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -711.710321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.710321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110321 (E_RNA) where: Base-Base interactions energy: -393.419 where: short stacking energy: -183.834 Base-Backbone interact. energy: 0.014 local terms energy: -197.705173 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1111.277510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.277510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.477510 (E_RNA) where: Base-Base interactions energy: -693.603 where: short stacking energy: -311.932 Base-Backbone interact. energy: -3.813 local terms energy: -295.061160 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -49.418 tors. eta vs tors. theta energy: -88.234 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1012.995253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.995253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.795253 (E_RNA) where: Base-Base interactions energy: -621.143 where: short stacking energy: -270.184 Base-Backbone interact. energy: -0.430 local terms energy: -294.222188 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -57.676 flat angles C4'-P-C4' energy: -64.783 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -80.744 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -992.705624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.705624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.105624 (E_RNA) where: Base-Base interactions energy: -595.442 where: short stacking energy: -288.150 Base-Backbone interact. energy: -1.029 local terms energy: -275.634802 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -58.669 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -78.614 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -995.798041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.798041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.398041 (E_RNA) where: Base-Base interactions energy: -604.161 where: short stacking energy: -242.979 Base-Backbone interact. energy: -1.022 local terms energy: -268.214721 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -60.871 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -61.803 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -957.220219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.220219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.820219 (E_RNA) where: Base-Base interactions energy: -579.504 where: short stacking energy: -255.828 Base-Backbone interact. energy: -1.356 local terms energy: -253.960632 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -67.664 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -860.049983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.049983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.249983 (E_RNA) where: Base-Base interactions energy: -491.610 where: short stacking energy: -215.277 Base-Backbone interact. energy: -3.370 local terms energy: -246.269448 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -54.186 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -758.150940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.150940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.750940 (E_RNA) where: Base-Base interactions energy: -420.931 where: short stacking energy: -181.336 Base-Backbone interact. energy: -0.341 local terms energy: -214.479300 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -711.338229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.338229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.538229 (E_RNA) where: Base-Base interactions energy: -384.720 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.169 local terms energy: -216.649424 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: -109.800 (S_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: 270 Temperature: 1.300000 Total energy: -732.161588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.161588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.561588 (E_RNA) where: Base-Base interactions energy: -394.005 where: short stacking energy: -168.213 Base-Backbone interact. energy: 0.144 local terms energy: -217.700275 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -695.260800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.260800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.260800 (E_RNA) where: Base-Base interactions energy: -383.101 where: short stacking energy: -170.460 Base-Backbone interact. energy: 0.723 local terms energy: -195.883156 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1100.362647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.362647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.962648 (E_RNA) where: Base-Base interactions energy: -680.329 where: short stacking energy: -294.925 Base-Backbone interact. energy: -1.911 local terms energy: -295.722044 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -60.812 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -84.415 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1021.846190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.846190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.246190 (E_RNA) where: Base-Base interactions energy: -621.780 where: short stacking energy: -286.315 Base-Backbone interact. energy: -0.405 local terms energy: -297.060793 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -61.868 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -87.226 Dist. restrs. and SS energy: -102.600 (S_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: 271 Temperature: 1.000000 Total energy: -984.267338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.267338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.667338 (E_RNA) where: Base-Base interactions energy: -592.269 where: short stacking energy: -273.006 Base-Backbone interact. energy: -2.737 local terms energy: -268.661105 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -73.100 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -974.903085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.903085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.503085 (E_RNA) where: Base-Base interactions energy: -592.567 where: short stacking energy: -256.213 Base-Backbone interact. energy: -0.714 local terms energy: -259.222181 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -61.400 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -918.383139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.383139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.983139 (E_RNA) where: Base-Base interactions energy: -532.909 where: short stacking energy: -247.590 Base-Backbone interact. energy: -0.866 local terms energy: -271.208853 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -62.517 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -64.839 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -850.820889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.820889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.220889 (E_RNA) where: Base-Base interactions energy: -507.975 where: short stacking energy: -234.808 Base-Backbone interact. energy: -0.639 local terms energy: -221.606457 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -754.186718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.186718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.586718 (E_RNA) where: Base-Base interactions energy: -404.767 where: short stacking energy: -182.609 Base-Backbone interact. energy: -1.590 local terms energy: -227.229596 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -728.940015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.940015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.140015 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -174.478 Base-Backbone interact. energy: -0.471 local terms energy: -205.259934 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: -118.800 (S_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: 271 Temperature: 1.300000 Total energy: -718.159495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.159495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.759495 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -162.664 Base-Backbone interact. energy: -1.518 local terms energy: -212.698244 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -697.767408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.767408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.967408 (E_RNA) where: Base-Base interactions energy: -377.282 where: short stacking energy: -177.476 Base-Backbone interact. energy: -2.573 local terms energy: -199.112971 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1103.138708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.138708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.538708 (E_RNA) where: Base-Base interactions energy: -677.513 where: short stacking energy: -300.113 Base-Backbone interact. energy: -2.355 local terms energy: -302.670670 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -60.113 flat angles C4'-P-C4' energy: -64.550 flat angles P-C4'-P energy: -43.682 tors. eta vs tors. theta energy: -88.778 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1036.692081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.692081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.092081 (E_RNA) where: Base-Base interactions energy: -642.612 where: short stacking energy: -287.129 Base-Backbone interact. energy: -1.250 local terms energy: -290.230389 where: bonds (distance) C4'-P energy: -59.771 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -79.784 Dist. restrs. and SS energy: -102.600 (S_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: 272 Temperature: 1.000000 Total energy: -992.081059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.081059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.481059 (E_RNA) where: Base-Base interactions energy: -596.372 where: short stacking energy: -261.685 Base-Backbone interact. energy: -0.987 local terms energy: -274.121164 where: bonds (distance) C4'-P energy: -54.015 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -62.644 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -953.048200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.048200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.448200 (E_RNA) where: Base-Base interactions energy: -576.211 where: short stacking energy: -258.849 Base-Backbone interact. energy: 4.194 local terms energy: -260.431581 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -64.525 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -71.511 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -937.363568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.363568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.963568 (E_RNA) where: Base-Base interactions energy: -559.817 where: short stacking energy: -246.377 Base-Backbone interact. energy: -2.087 local terms energy: -253.059687 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -62.848 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -64.581 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -769.124577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.124577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.524577 (E_RNA) where: Base-Base interactions energy: -424.343 where: short stacking energy: -188.720 Base-Backbone interact. energy: -1.502 local terms energy: -222.679748 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -769.581372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.581372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.981372 (E_RNA) where: Base-Base interactions energy: -439.913 where: short stacking energy: -202.451 Base-Backbone interact. energy: 1.941 local terms energy: -211.008866 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -741.075568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.075568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.475568 (E_RNA) where: Base-Base interactions energy: -413.209 where: short stacking energy: -175.864 Base-Backbone interact. energy: 0.977 local terms energy: -208.243895 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -723.125636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.125636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.525636 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -179.826 Base-Backbone interact. energy: -0.465 local terms energy: -191.099545 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -682.912968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.912968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.112968 (E_RNA) where: Base-Base interactions energy: -367.937 where: short stacking energy: -142.993 Base-Backbone interact. energy: 1.970 local terms energy: -198.146499 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1098.447906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.447906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.047906 (E_RNA) where: Base-Base interactions energy: -670.982 where: short stacking energy: -293.960 Base-Backbone interact. energy: -1.015 local terms energy: -304.051282 where: bonds (distance) C4'-P energy: -59.019 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -62.952 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -86.803 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1037.105940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.105940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.705940 (E_RNA) where: Base-Base interactions energy: -647.830 where: short stacking energy: -288.855 Base-Backbone interact. energy: 0.319 local terms energy: -285.194688 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -59.751 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -76.562 Dist. restrs. and SS energy: -104.400 (S_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: 273 Temperature: 1.000000 Total energy: -989.102085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.102085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.302085 (E_RNA) where: Base-Base interactions energy: -601.513 where: short stacking energy: -266.441 Base-Backbone interact. energy: -0.331 local terms energy: -268.457949 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -72.734 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -960.843467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.843467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.443467 (E_RNA) where: Base-Base interactions energy: -564.372 where: short stacking energy: -253.854 Base-Backbone interact. energy: -0.409 local terms energy: -273.663085 where: bonds (distance) C4'-P energy: -61.773 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -71.857 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -938.169773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.169773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.369773 (E_RNA) where: Base-Base interactions energy: -553.660 where: short stacking energy: -244.772 Base-Backbone interact. energy: -2.005 local terms energy: -263.704510 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -68.557 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -789.474885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.474885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.674885 (E_RNA) where: Base-Base interactions energy: -429.868 where: short stacking energy: -212.638 Base-Backbone interact. energy: 2.758 local terms energy: -243.564832 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -758.350937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.350937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.150937 (E_RNA) where: Base-Base interactions energy: -413.291 where: short stacking energy: -188.932 Base-Backbone interact. energy: -2.635 local terms energy: -227.224402 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -721.860456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.860456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.460456 (E_RNA) where: Base-Base interactions energy: -404.667 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.130 local terms energy: -194.662962 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -707.426680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.426680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.826680 (E_RNA) where: Base-Base interactions energy: -400.156 where: short stacking energy: -177.378 Base-Backbone interact. energy: 2.074 local terms energy: -188.743880 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -706.675252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.675252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.075252 (E_RNA) where: Base-Base interactions energy: -385.978 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.756 local terms energy: -199.341373 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1087.775676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.775676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.375676 (E_RNA) where: Base-Base interactions energy: -656.199 where: short stacking energy: -281.206 Base-Backbone interact. energy: -0.946 local terms energy: -308.230910 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -66.109 flat angles P-C4'-P energy: -48.243 tors. eta vs tors. theta energy: -77.791 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1016.958605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.958605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.758605 (E_RNA) where: Base-Base interactions energy: -607.142 where: short stacking energy: -271.689 Base-Backbone interact. energy: -0.477 local terms energy: -303.140192 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -59.119 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -48.557 tors. eta vs tors. theta energy: -75.111 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1017.416269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.416269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.016269 (E_RNA) where: Base-Base interactions energy: -623.757 where: short stacking energy: -275.303 Base-Backbone interact. energy: -1.046 local terms energy: -270.213814 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -69.918 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -942.936683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.936683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.336683 (E_RNA) where: Base-Base interactions energy: -565.623 where: short stacking energy: -235.745 Base-Backbone interact. energy: 1.956 local terms energy: -258.669439 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -61.019 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -963.104495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.104495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.504495 (E_RNA) where: Base-Base interactions energy: -558.554 where: short stacking energy: -252.491 Base-Backbone interact. energy: -1.237 local terms energy: -282.713991 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -69.194 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -775.685674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.685674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.285674 (E_RNA) where: Base-Base interactions energy: -423.099 where: short stacking energy: -192.549 Base-Backbone interact. energy: -0.570 local terms energy: -229.616626 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -763.770435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.770435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.570435 (E_RNA) where: Base-Base interactions energy: -413.657 where: short stacking energy: -186.266 Base-Backbone interact. energy: -2.401 local terms energy: -232.513184 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -61.134 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -737.354396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.354396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.754396 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -194.533 Base-Backbone interact. energy: -0.758 local terms energy: -199.885716 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -709.712464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.712464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.712464 (E_RNA) where: Base-Base interactions energy: -393.715 where: short stacking energy: -168.301 Base-Backbone interact. energy: -1.665 local terms energy: -197.332671 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -697.719271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.719271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.319271 (E_RNA) where: Base-Base interactions energy: -384.542 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.769 local terms energy: -190.009145 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1089.845527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.845527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.445527 (E_RNA) where: Base-Base interactions energy: -674.649 where: short stacking energy: -288.045 Base-Backbone interact. energy: -1.011 local terms energy: -291.785575 where: bonds (distance) C4'-P energy: -57.047 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -82.779 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1004.472740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.472740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.872740 (E_RNA) where: Base-Base interactions energy: -613.400 where: short stacking energy: -284.172 Base-Backbone interact. energy: -0.220 local terms energy: -288.252143 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -78.314 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1028.180623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.180623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.580623 (E_RNA) where: Base-Base interactions energy: -623.681 where: short stacking energy: -274.849 Base-Backbone interact. energy: -2.214 local terms energy: -281.685345 where: bonds (distance) C4'-P energy: -60.154 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -61.589 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -73.697 Dist. restrs. and SS energy: -120.600 (S_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: 275 Temperature: 1.050000 Total energy: -959.163325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.163325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.763325 (E_RNA) where: Base-Base interactions energy: -578.280 where: short stacking energy: -262.198 Base-Backbone interact. energy: -1.257 local terms energy: -257.226736 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -69.132 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -918.250554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.250554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.850554 (E_RNA) where: Base-Base interactions energy: -553.371 where: short stacking energy: -248.200 Base-Backbone interact. energy: -1.821 local terms energy: -240.658672 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -64.407 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -782.589001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.589001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.789001 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -220.616 Base-Backbone interact. energy: -1.125 local terms energy: -223.329299 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: -118.800 (S_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: 275 Temperature: 1.200000 Total energy: -773.421122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.421122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.021122 (E_RNA) where: Base-Base interactions energy: -451.327 where: short stacking energy: -197.743 Base-Backbone interact. energy: -0.815 local terms energy: -198.878416 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -727.500005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.500005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.700005 (E_RNA) where: Base-Base interactions energy: -409.784 where: short stacking energy: -192.420 Base-Backbone interact. energy: 1.053 local terms energy: -199.968772 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: -118.800 (S_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: 275 Temperature: 1.300000 Total energy: -707.418613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.418613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018613 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.092 local terms energy: -200.973011 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -704.958088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.958088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.558088 (E_RNA) where: Base-Base interactions energy: -397.183 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.288 local terms energy: -194.087018 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1070.355521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.355521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.755521 (E_RNA) where: Base-Base interactions energy: -648.537 where: short stacking energy: -278.337 Base-Backbone interact. energy: -1.029 local terms energy: -300.189510 where: bonds (distance) C4'-P energy: -58.672 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -63.172 flat angles P-C4'-P energy: -46.804 tors. eta vs tors. theta energy: -80.314 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1022.702974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.702974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.502974 (E_RNA) where: Base-Base interactions energy: -621.882 where: short stacking energy: -288.251 Base-Backbone interact. energy: -3.262 local terms energy: -291.359033 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -62.882 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -83.679 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1000.989287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.989287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.389287 (E_RNA) where: Base-Base interactions energy: -613.368 where: short stacking energy: -263.576 Base-Backbone interact. energy: -0.468 local terms energy: -266.553664 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -69.086 Dist. restrs. and SS energy: -120.600 (S_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: 276 Temperature: 1.050000 Total energy: -949.839846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.839846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.439846 (E_RNA) where: Base-Base interactions energy: -558.530 where: short stacking energy: -255.705 Base-Backbone interact. energy: -3.146 local terms energy: -265.764008 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -73.257 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -931.356040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.356040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.756040 (E_RNA) where: Base-Base interactions energy: -525.983 where: short stacking energy: -235.398 Base-Backbone interact. energy: -1.594 local terms energy: -283.179142 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -63.643 flat angles C4'-P-C4' energy: -56.652 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -793.699498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.699498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.899498 (E_RNA) where: Base-Base interactions energy: -465.630 where: short stacking energy: -194.527 Base-Backbone interact. energy: -1.470 local terms energy: -207.800061 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: -118.800 (S_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: 276 Temperature: 1.200000 Total energy: -771.005469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.005469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.605469 (E_RNA) where: Base-Base interactions energy: -416.658 where: short stacking energy: -188.083 Base-Backbone interact. energy: -2.009 local terms energy: -229.938031 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -725.979012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.979012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.979012 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -194.927 Base-Backbone interact. energy: -0.527 local terms energy: -191.167171 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: -117.000 (S_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: 276 Temperature: 1.300000 Total energy: -702.995648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.995648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.595648 (E_RNA) where: Base-Base interactions energy: -404.058 where: short stacking energy: -180.989 Base-Backbone interact. energy: 0.884 local terms energy: -186.421340 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -671.212173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.212173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.612173 (E_RNA) where: Base-Base interactions energy: -370.496 where: short stacking energy: -162.583 Base-Backbone interact. energy: 0.726 local terms energy: -180.841950 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1090.728665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.728665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.328665 (E_RNA) where: Base-Base interactions energy: -671.443 where: short stacking energy: -281.359 Base-Backbone interact. energy: -0.687 local terms energy: -296.198212 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -60.218 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -46.225 tors. eta vs tors. theta energy: -80.696 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1037.135092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.135092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.535092 (E_RNA) where: Base-Base interactions energy: -640.119 where: short stacking energy: -276.135 Base-Backbone interact. energy: -2.756 local terms energy: -273.660432 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -64.719 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -71.453 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1004.850016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.850016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.450016 (E_RNA) where: Base-Base interactions energy: -618.650 where: short stacking energy: -280.754 Base-Backbone interact. energy: -0.321 local terms energy: -281.479329 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -64.418 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -78.627 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -947.696706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.696706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.296706 (E_RNA) where: Base-Base interactions energy: -557.525 where: short stacking energy: -252.206 Base-Backbone interact. energy: -2.820 local terms energy: -264.952032 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -74.625 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -946.444046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.444046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.044046 (E_RNA) where: Base-Base interactions energy: -568.975 where: short stacking energy: -251.818 Base-Backbone interact. energy: -2.239 local terms energy: -252.830084 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -69.429 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -790.972604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.972604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.572604 (E_RNA) where: Base-Base interactions energy: -457.423 where: short stacking energy: -197.734 Base-Backbone interact. energy: -0.096 local terms energy: -211.053694 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -762.007553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.007553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.607553 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -195.202 Base-Backbone interact. energy: -2.131 local terms energy: -226.708860 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -718.259866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.259866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.459866 (E_RNA) where: Base-Base interactions energy: -407.510 where: short stacking energy: -181.578 Base-Backbone interact. energy: -0.859 local terms energy: -191.090725 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -700.508054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.508054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.308054 (E_RNA) where: Base-Base interactions energy: -389.326 where: short stacking energy: -174.002 Base-Backbone interact. energy: 0.833 local terms energy: -196.815704 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: -115.200 (S_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: 277 Temperature: 1.350000 Total energy: -694.520921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.520921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.920921 (E_RNA) where: Base-Base interactions energy: -355.215 where: short stacking energy: -152.367 Base-Backbone interact. energy: -1.143 local terms energy: -217.563240 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -32.391 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1093.773169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.773169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.973169 (E_RNA) where: Base-Base interactions energy: -663.503 where: short stacking energy: -297.665 Base-Backbone interact. energy: -1.100 local terms energy: -310.370194 where: bonds (distance) C4'-P energy: -56.335 bonds (distance) P-C4' energy: -60.014 flat angles C4'-P-C4' energy: -63.054 flat angles P-C4'-P energy: -50.412 tors. eta vs tors. theta energy: -80.556 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1028.343181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.343181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.743181 (E_RNA) where: Base-Base interactions energy: -624.915 where: short stacking energy: -274.816 Base-Backbone interact. energy: -3.811 local terms energy: -279.017610 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -74.977 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -985.143484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.143484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.543484 (E_RNA) where: Base-Base interactions energy: -590.515 where: short stacking energy: -269.599 Base-Backbone interact. energy: -1.003 local terms energy: -291.026236 where: bonds (distance) C4'-P energy: -54.462 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -76.439 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -954.459227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.459227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.459227 (E_RNA) where: Base-Base interactions energy: -560.487 where: short stacking energy: -249.697 Base-Backbone interact. energy: -0.680 local terms energy: -276.291920 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -60.470 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -72.351 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -941.467383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.467383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.867383 (E_RNA) where: Base-Base interactions energy: -552.909 where: short stacking energy: -240.071 Base-Backbone interact. energy: 0.018 local terms energy: -267.976297 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -823.516121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.516121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.116121 (E_RNA) where: Base-Base interactions energy: -476.866 where: short stacking energy: -210.646 Base-Backbone interact. energy: -0.704 local terms energy: -223.546148 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -803.299316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.299316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.899316 (E_RNA) where: Base-Base interactions energy: -474.776 where: short stacking energy: -203.901 Base-Backbone interact. energy: -0.827 local terms energy: -214.296572 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -718.276277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.276277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.676277 (E_RNA) where: Base-Base interactions energy: -395.083 where: short stacking energy: -177.631 Base-Backbone interact. energy: -0.653 local terms energy: -201.940429 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -702.066334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.066334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.066334 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -170.104 Base-Backbone interact. energy: 3.504 local terms energy: -202.032265 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -695.629260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.629260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.229260 (E_RNA) where: Base-Base interactions energy: -387.598 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.858 local terms energy: -184.773121 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1094.859339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.859339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.459339 (E_RNA) where: Base-Base interactions energy: -669.004 where: short stacking energy: -290.080 Base-Backbone interact. energy: -2.527 local terms energy: -300.928557 where: bonds (distance) C4'-P energy: -55.857 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -68.970 flat angles P-C4'-P energy: -41.105 tors. eta vs tors. theta energy: -79.714 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1010.569495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.569495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.369495 (E_RNA) where: Base-Base interactions energy: -625.857 where: short stacking energy: -289.420 Base-Backbone interact. energy: -1.985 local terms energy: -276.527411 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -64.122 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -73.952 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1006.544608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.544608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.544608 (E_RNA) where: Base-Base interactions energy: -608.523 where: short stacking energy: -268.229 Base-Backbone interact. energy: -0.463 local terms energy: -280.558271 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -47.692 tors. eta vs tors. theta energy: -68.800 Dist. restrs. and SS energy: -117.000 (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: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -970.862826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.862826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.862826 (E_RNA) where: Base-Base interactions energy: -581.860 where: short stacking energy: -261.033 Base-Backbone interact. energy: -2.127 local terms energy: -269.875623 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -54.579 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -73.068 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -942.524470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.524470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.124470 (E_RNA) where: Base-Base interactions energy: -576.260 where: short stacking energy: -259.036 Base-Backbone interact. energy: -0.951 local terms energy: -242.913395 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -71.427 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -817.919542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.919542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.519542 (E_RNA) where: Base-Base interactions energy: -449.902 where: short stacking energy: -197.259 Base-Backbone interact. energy: -0.994 local terms energy: -244.622812 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -760.091574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.091574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.691574 (E_RNA) where: Base-Base interactions energy: -419.176 where: short stacking energy: -186.583 Base-Backbone interact. energy: -0.883 local terms energy: -217.632007 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -747.157695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.157695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.957695 (E_RNA) where: Base-Base interactions energy: -393.192 where: short stacking energy: -174.937 Base-Backbone interact. energy: 2.888 local terms energy: -241.653963 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -724.843756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.843756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.043756 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.247 local terms energy: -205.264821 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -56.359 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -707.629646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.629646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.829646 (E_RNA) where: Base-Base interactions energy: -385.219 where: short stacking energy: -176.399 Base-Backbone interact. energy: -1.404 local terms energy: -202.206247 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1100.409976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.409976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.009976 (E_RNA) where: Base-Base interactions energy: -683.429 where: short stacking energy: -297.574 Base-Backbone interact. energy: -1.307 local terms energy: -293.273605 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -61.066 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -85.966 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1024.243067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.243067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.843067 (E_RNA) where: Base-Base interactions energy: -627.378 where: short stacking energy: -273.221 Base-Backbone interact. energy: -3.086 local terms energy: -289.379130 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -56.947 flat angles C4'-P-C4' energy: -61.154 flat angles P-C4'-P energy: -43.177 tors. eta vs tors. theta energy: -78.154 Dist. restrs. and SS energy: -104.400 (S_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: 280 Temperature: 1.000000 Total energy: -1002.116759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.116759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.116759 (E_RNA) where: Base-Base interactions energy: -589.379 where: short stacking energy: -285.265 Base-Backbone interact. energy: -0.643 local terms energy: -295.095408 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -80.338 Dist. restrs. and SS energy: -117.000 (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: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -988.504820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.504820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.904820 (E_RNA) where: Base-Base interactions energy: -599.224 where: short stacking energy: -255.356 Base-Backbone interact. energy: -1.555 local terms energy: -267.125950 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -63.096 Dist. restrs. and SS energy: -120.600 (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: 280 Temperature: 1.100000 Total energy: -932.053324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.053324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.053324 (E_RNA) where: Base-Base interactions energy: -557.426 where: short stacking energy: -237.880 Base-Backbone interact. energy: -0.817 local terms energy: -256.809501 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -69.188 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -824.212714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.212714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.612714 (E_RNA) where: Base-Base interactions energy: -467.535 where: short stacking energy: -213.014 Base-Backbone interact. energy: -2.613 local terms energy: -233.465030 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -740.253072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.253072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.653072 (E_RNA) where: Base-Base interactions energy: -410.786 where: short stacking energy: -191.695 Base-Backbone interact. energy: 3.786 local terms energy: -212.652611 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -731.528853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.528853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.528853 (E_RNA) where: Base-Base interactions energy: -415.416 where: short stacking energy: -183.326 Base-Backbone interact. energy: -0.245 local terms energy: -198.868291 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: -117.000 (S_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: 280 Temperature: 1.300000 Total energy: -728.963398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.963398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.163398 (E_RNA) where: Base-Base interactions energy: -409.890 where: short stacking energy: -180.327 Base-Backbone interact. energy: -0.434 local terms energy: -199.839190 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -687.173016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.173016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.173016 (E_RNA) where: Base-Base interactions energy: -385.077 where: short stacking energy: -163.199 Base-Backbone interact. energy: 0.944 local terms energy: -186.039770 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1107.464610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.464610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.064610 (E_RNA) where: Base-Base interactions energy: -684.670 where: short stacking energy: -293.976 Base-Backbone interact. energy: -0.200 local terms energy: -300.195337 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -63.460 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -84.750 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1009.300350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.300350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.900350 (E_RNA) where: Base-Base interactions energy: -619.748 where: short stacking energy: -281.779 Base-Backbone interact. energy: -2.717 local terms energy: -282.435635 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -56.253 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -75.213 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -967.254253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.254253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.654253 (E_RNA) where: Base-Base interactions energy: -568.035 where: short stacking energy: -265.598 Base-Backbone interact. energy: -3.317 local terms energy: -275.301461 where: bonds (distance) C4'-P energy: -50.970 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -64.403 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -73.831 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -993.570429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.570429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.770429 (E_RNA) where: Base-Base interactions energy: -618.978 where: short stacking energy: -267.191 Base-Backbone interact. energy: -2.097 local terms energy: -253.695374 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -66.115 Dist. restrs. and SS energy: -118.800 (S_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: 281 Temperature: 1.100000 Total energy: -967.591533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.591533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.191533 (E_RNA) where: Base-Base interactions energy: -568.211 where: short stacking energy: -255.814 Base-Backbone interact. energy: -0.375 local terms energy: -276.605850 where: bonds (distance) C4'-P energy: -56.237 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -63.265 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -77.602 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -770.939458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.939458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.539458 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -189.089 Base-Backbone interact. energy: 3.578 local terms energy: -223.734789 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -743.909840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.909840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.709840 (E_RNA) where: Base-Base interactions energy: -420.459 where: short stacking energy: -188.296 Base-Backbone interact. energy: 1.322 local terms energy: -209.573621 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -719.985131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.985131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.385131 (E_RNA) where: Base-Base interactions energy: -396.087 where: short stacking energy: -185.181 Base-Backbone interact. energy: -0.968 local terms energy: -202.330467 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -729.233024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.233024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.633024 (E_RNA) where: Base-Base interactions energy: -389.460 where: short stacking energy: -178.884 Base-Backbone interact. energy: -1.052 local terms energy: -218.120335 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -691.914406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.914406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.714406 (E_RNA) where: Base-Base interactions energy: -357.091 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.783 local terms energy: -218.840431 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1101.888759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.888759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.488759 (E_RNA) where: Base-Base interactions energy: -681.720 where: short stacking energy: -303.382 Base-Backbone interact. energy: -2.132 local terms energy: -295.636750 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -60.705 flat angles C4'-P-C4' energy: -65.974 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -85.342 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1019.777084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.777084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.577084 (E_RNA) where: Base-Base interactions energy: -623.628 where: short stacking energy: -295.233 Base-Backbone interact. energy: -1.963 local terms energy: -287.986512 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -86.346 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -994.954125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.954125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.554125 (E_RNA) where: Base-Base interactions energy: -586.389 where: short stacking energy: -260.363 Base-Backbone interact. energy: -2.500 local terms energy: -283.665091 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -56.087 flat angles C4'-P-C4' energy: -65.913 flat angles P-C4'-P energy: -45.466 tors. eta vs tors. theta energy: -67.109 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -944.725661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.725661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.125661 (E_RNA) where: Base-Base interactions energy: -551.520 where: short stacking energy: -261.134 Base-Backbone interact. energy: -3.055 local terms energy: -269.550078 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -60.338 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -71.095 Dist. restrs. and SS energy: -120.600 (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: 282 Temperature: 1.100000 Total energy: -952.308226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.308226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.908226 (E_RNA) where: Base-Base interactions energy: -566.414 where: short stacking energy: -261.770 Base-Backbone interact. energy: -0.748 local terms energy: -262.746850 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -58.733 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -67.999 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -764.590416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.590416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.790416 (E_RNA) where: Base-Base interactions energy: -422.514 where: short stacking energy: -215.971 Base-Backbone interact. energy: 1.708 local terms energy: -224.984464 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: -118.800 (S_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: 282 Temperature: 1.200000 Total energy: -749.728047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.728047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.928047 (E_RNA) where: Base-Base interactions energy: -410.869 where: short stacking energy: -186.839 Base-Backbone interact. energy: 0.435 local terms energy: -220.493499 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -732.471637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.471637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.871637 (E_RNA) where: Base-Base interactions energy: -416.830 where: short stacking energy: -180.961 Base-Backbone interact. energy: -0.062 local terms energy: -194.979902 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -711.373954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.373954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.573954 (E_RNA) where: Base-Base interactions energy: -402.510 where: short stacking energy: -188.158 Base-Backbone interact. energy: -0.785 local terms energy: -189.279773 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -705.201068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.201068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.801068 (E_RNA) where: Base-Base interactions energy: -402.630 where: short stacking energy: -177.228 Base-Backbone interact. energy: -0.810 local terms energy: -179.360857 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1082.921790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.921790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.521790 (E_RNA) where: Base-Base interactions energy: -647.413 where: short stacking energy: -293.206 Base-Backbone interact. energy: -0.982 local terms energy: -312.127236 where: bonds (distance) C4'-P energy: -60.838 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -61.356 flat angles P-C4'-P energy: -46.669 tors. eta vs tors. theta energy: -83.172 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1025.316997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.316997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.916997 (E_RNA) where: Base-Base interactions energy: -613.588 where: short stacking energy: -281.352 Base-Backbone interact. energy: -0.248 local terms energy: -289.080606 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -63.826 flat angles P-C4'-P energy: -47.430 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: -122.400 (S_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: 283 Temperature: 1.000000 Total energy: -1021.906049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.906049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.306049 (E_RNA) where: Base-Base interactions energy: -634.242 where: short stacking energy: -294.267 Base-Backbone interact. energy: -0.672 local terms energy: -284.392596 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -63.556 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -78.160 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -970.182070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.182070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.582070 (E_RNA) where: Base-Base interactions energy: -575.094 where: short stacking energy: -267.282 Base-Backbone interact. energy: -0.421 local terms energy: -274.067331 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -73.046 Dist. restrs. and SS energy: -120.600 (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: 283 Temperature: 1.100000 Total energy: -934.234637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.234637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.834637 (E_RNA) where: Base-Base interactions energy: -538.615 where: short stacking energy: -243.836 Base-Backbone interact. energy: -1.463 local terms energy: -271.756339 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -71.904 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -765.806076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.806076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.006076 (E_RNA) where: Base-Base interactions energy: -412.683 where: short stacking energy: -189.863 Base-Backbone interact. energy: -0.997 local terms energy: -233.326295 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -58.326 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -747.379202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.379202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.379202 (E_RNA) where: Base-Base interactions energy: -418.275 where: short stacking energy: -195.414 Base-Backbone interact. energy: -0.860 local terms energy: -211.245008 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -753.048254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.048254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.448254 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -190.444 Base-Backbone interact. energy: -4.049 local terms energy: -209.049785 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: -120.600 (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: 283 Temperature: 1.300000 Total energy: -701.256364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.256364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.656364 (E_RNA) where: Base-Base interactions energy: -378.782 where: short stacking energy: -162.284 Base-Backbone interact. energy: -1.701 local terms energy: -200.173271 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -693.973478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.973478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.773478 (E_RNA) where: Base-Base interactions energy: -388.849 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.628 local terms energy: -189.296392 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1099.664604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.664604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.264604 (E_RNA) where: Base-Base interactions energy: -674.945 where: short stacking energy: -299.376 Base-Backbone interact. energy: -0.037 local terms energy: -302.282955 where: bonds (distance) C4'-P energy: -56.469 bonds (distance) P-C4' energy: -62.797 flat angles C4'-P-C4' energy: -62.176 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -80.173 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1023.973201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.973201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.373201 (E_RNA) where: Base-Base interactions energy: -618.161 where: short stacking energy: -287.843 Base-Backbone interact. energy: -1.898 local terms energy: -283.314380 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -57.337 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -69.656 Dist. restrs. and SS energy: -120.600 (S_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: 284 Temperature: 1.000000 Total energy: -989.812425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.812425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.212425 (E_RNA) where: Base-Base interactions energy: -616.305 where: short stacking energy: -286.625 Base-Backbone interact. energy: -1.798 local terms energy: -269.109931 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -81.795 Dist. restrs. and SS energy: -102.600 (S_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: 284 Temperature: 1.050000 Total energy: -953.709313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.709313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.309313 (E_RNA) where: Base-Base interactions energy: -575.350 where: short stacking energy: -268.878 Base-Backbone interact. energy: -0.292 local terms energy: -255.666956 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -74.349 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -919.097369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.097369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.697369 (E_RNA) where: Base-Base interactions energy: -536.616 where: short stacking energy: -223.588 Base-Backbone interact. energy: 0.670 local terms energy: -260.752011 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -55.380 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -60.003 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -806.955131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.955131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.155131 (E_RNA) where: Base-Base interactions energy: -474.905 where: short stacking energy: -216.942 Base-Backbone interact. energy: 4.838 local terms energy: -218.087803 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: -118.800 (S_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: 284 Temperature: 1.200000 Total energy: -758.571369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.571369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.771369 (E_RNA) where: Base-Base interactions energy: -410.229 where: short stacking energy: -200.187 Base-Backbone interact. energy: 1.958 local terms energy: -231.500397 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -738.631784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.631784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.831784 (E_RNA) where: Base-Base interactions energy: -407.867 where: short stacking energy: -168.265 Base-Backbone interact. energy: 1.901 local terms energy: -213.865188 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: -118.800 (S_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: 284 Temperature: 1.300000 Total energy: -703.365082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.365082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765082 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.579 local terms energy: -183.623963 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -701.024865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.024865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.224865 (E_RNA) where: Base-Base interactions energy: -387.112 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.927 local terms energy: -194.185821 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1090.481499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.481499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.081499 (E_RNA) where: Base-Base interactions energy: -670.242 where: short stacking energy: -284.538 Base-Backbone interact. energy: 1.457 local terms energy: -299.296087 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -64.500 flat angles P-C4'-P energy: -44.865 tors. eta vs tors. theta energy: -79.556 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1032.044843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.044843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.444843 (E_RNA) where: Base-Base interactions energy: -625.595 where: short stacking energy: -291.663 Base-Backbone interact. energy: -1.476 local terms energy: -284.373621 where: bonds (distance) C4'-P energy: -52.747 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -57.893 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -77.357 Dist. restrs. and SS energy: -120.600 (S_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: 285 Temperature: 1.000000 Total energy: -1000.199194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.199194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.599194 (E_RNA) where: Base-Base interactions energy: -606.267 where: short stacking energy: -261.986 Base-Backbone interact. energy: -1.583 local terms energy: -289.749348 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -63.050 flat angles P-C4'-P energy: -44.585 tors. eta vs tors. theta energy: -74.068 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -959.904050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.904050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.904050 (E_RNA) where: Base-Base interactions energy: -581.000 where: short stacking energy: -264.698 Base-Backbone interact. energy: 0.539 local terms energy: -262.443173 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -67.804 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -900.971494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.971494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.571494 (E_RNA) where: Base-Base interactions energy: -530.112 where: short stacking energy: -230.375 Base-Backbone interact. energy: -0.954 local terms energy: -247.505293 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -56.177 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -816.817811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.817811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.217811 (E_RNA) where: Base-Base interactions energy: -451.595 where: short stacking energy: -190.946 Base-Backbone interact. energy: 0.890 local terms energy: -245.513021 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -729.320605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.320605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.920605 (E_RNA) where: Base-Base interactions energy: -388.994 where: short stacking energy: -179.172 Base-Backbone interact. energy: 5.858 local terms energy: -232.783995 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -58.732 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -729.842690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.842690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.042690 (E_RNA) where: Base-Base interactions energy: -400.509 where: short stacking energy: -178.562 Base-Backbone interact. energy: -0.725 local terms energy: -209.808200 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -685.831817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.831817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.431817 (E_RNA) where: Base-Base interactions energy: -371.123 where: short stacking energy: -149.438 Base-Backbone interact. energy: 0.431 local terms energy: -201.739060 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -709.747089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.747089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.947089 (E_RNA) where: Base-Base interactions energy: -385.888 where: short stacking energy: -163.753 Base-Backbone interact. energy: 1.875 local terms energy: -206.933844 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1076.140266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.140266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.740266 (E_RNA) where: Base-Base interactions energy: -641.915 where: short stacking energy: -281.770 Base-Backbone interact. energy: -2.680 local terms energy: -309.144898 where: bonds (distance) C4'-P energy: -54.342 bonds (distance) P-C4' energy: -62.577 flat angles C4'-P-C4' energy: -63.823 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -85.305 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1023.170933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.170933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.770933 (E_RNA) where: Base-Base interactions energy: -623.663 where: short stacking energy: -272.838 Base-Backbone interact. energy: -1.721 local terms energy: -275.386877 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -77.441 Dist. restrs. and SS energy: -122.400 (S_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: 286 Temperature: 1.000000 Total energy: -990.086296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.086296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.686296 (E_RNA) where: Base-Base interactions energy: -601.777 where: short stacking energy: -275.105 Base-Backbone interact. energy: -0.780 local terms energy: -283.129766 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -68.268 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -967.705794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.705794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.305794 (E_RNA) where: Base-Base interactions energy: -568.305 where: short stacking energy: -262.316 Base-Backbone interact. energy: -1.361 local terms energy: -275.640374 where: bonds (distance) C4'-P energy: -60.478 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -58.565 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -70.585 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -915.284148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.284148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.684148 (E_RNA) where: Base-Base interactions energy: -540.294 where: short stacking energy: -239.196 Base-Backbone interact. energy: -0.887 local terms energy: -253.502820 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -821.737079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.737079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.137079 (E_RNA) where: Base-Base interactions energy: -460.689 where: short stacking energy: -206.833 Base-Backbone interact. energy: -1.066 local terms energy: -239.381943 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -762.299133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.299133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.099133 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -206.905 Base-Backbone interact. energy: 0.928 local terms energy: -221.414049 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -735.006384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.006384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.806384 (E_RNA) where: Base-Base interactions energy: -398.715 where: short stacking energy: -191.639 Base-Backbone interact. energy: -1.843 local terms energy: -219.249000 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -736.605898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.605898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.205898 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -188.813 Base-Backbone interact. energy: -0.397 local terms energy: -202.544819 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -655.662001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.662001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.462001 (E_RNA) where: Base-Base interactions energy: -368.196 where: short stacking energy: -158.168 Base-Backbone interact. energy: -1.219 local terms energy: -171.047112 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1086.483814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.483814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.083814 (E_RNA) where: Base-Base interactions energy: -666.246 where: short stacking energy: -301.278 Base-Backbone interact. energy: -0.998 local terms energy: -296.839975 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -68.927 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -83.579 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1035.353566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.353566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.953566 (E_RNA) where: Base-Base interactions energy: -622.879 where: short stacking energy: -279.724 Base-Backbone interact. energy: -0.809 local terms energy: -289.265606 where: bonds (distance) C4'-P energy: -55.807 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -63.361 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -76.050 Dist. restrs. and SS energy: -122.400 (S_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: 287 Temperature: 1.000000 Total energy: -1007.594932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.594932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.794932 (E_RNA) where: Base-Base interactions energy: -623.906 where: short stacking energy: -288.787 Base-Backbone interact. energy: -0.021 local terms energy: -282.867699 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -76.310 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -925.683322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.683322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.283322 (E_RNA) where: Base-Base interactions energy: -555.569 where: short stacking energy: -231.176 Base-Backbone interact. energy: -1.253 local terms energy: -246.462096 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -64.618 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -62.136 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -922.698668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.698668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.298668 (E_RNA) where: Base-Base interactions energy: -554.971 where: short stacking energy: -229.462 Base-Backbone interact. energy: -0.801 local terms energy: -244.526252 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -803.132879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.132879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.332879 (E_RNA) where: Base-Base interactions energy: -477.521 where: short stacking energy: -208.722 Base-Backbone interact. energy: -2.841 local terms energy: -203.970892 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: -118.800 (S_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: 287 Temperature: 1.200000 Total energy: -745.629891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.629891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.029891 (E_RNA) where: Base-Base interactions energy: -443.447 where: short stacking energy: -188.209 Base-Backbone interact. energy: 2.604 local terms energy: -184.186404 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -723.898149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.898149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.098149 (E_RNA) where: Base-Base interactions energy: -395.962 where: short stacking energy: -172.237 Base-Backbone interact. energy: -2.375 local terms energy: -206.761111 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: -118.800 (S_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: 287 Temperature: 1.300000 Total energy: -723.269864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.269864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.669864 (E_RNA) where: Base-Base interactions energy: -382.887 where: short stacking energy: -167.349 Base-Backbone interact. energy: 2.811 local terms energy: -222.594477 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -705.150507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.150507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.350507 (E_RNA) where: Base-Base interactions energy: -380.605 where: short stacking energy: -167.959 Base-Backbone interact. energy: 1.896 local terms energy: -207.641787 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1120.207156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.207156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.807156 (E_RNA) where: Base-Base interactions energy: -700.381 where: short stacking energy: -293.264 Base-Backbone interact. energy: -1.412 local terms energy: -296.014649 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -61.869 flat angles P-C4'-P energy: -48.033 tors. eta vs tors. theta energy: -80.539 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1024.409646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.409646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.009646 (E_RNA) where: Base-Base interactions energy: -617.163 where: short stacking energy: -260.989 Base-Backbone interact. energy: -0.068 local terms energy: -284.779107 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -65.729 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -68.403 Dist. restrs. and SS energy: -122.400 (S_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: 288 Temperature: 1.000000 Total energy: -997.298093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.298093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.498093 (E_RNA) where: Base-Base interactions energy: -619.244 where: short stacking energy: -283.877 Base-Backbone interact. energy: -0.966 local terms energy: -276.287971 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -83.706 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -971.020872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.020872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.620872 (E_RNA) where: Base-Base interactions energy: -590.494 where: short stacking energy: -269.041 Base-Backbone interact. energy: -1.457 local terms energy: -256.669968 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -71.052 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -938.366967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.366967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.766967 (E_RNA) where: Base-Base interactions energy: -553.994 where: short stacking energy: -249.624 Base-Backbone interact. energy: -0.437 local terms energy: -263.336599 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -62.195 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -68.104 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -769.241315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.241315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.641315 (E_RNA) where: Base-Base interactions energy: -431.350 where: short stacking energy: -207.864 Base-Backbone interact. energy: 1.215 local terms energy: -218.506330 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -760.530924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.530924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.930924 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -187.620 Base-Backbone interact. energy: 1.723 local terms energy: -225.978038 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -726.662171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.662171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.862171 (E_RNA) where: Base-Base interactions energy: -402.420 where: short stacking energy: -178.754 Base-Backbone interact. energy: -2.537 local terms energy: -202.905057 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: -118.800 (S_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: 288 Temperature: 1.300000 Total energy: -723.431976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.431976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.031976 (E_RNA) where: Base-Base interactions energy: -379.750 where: short stacking energy: -170.286 Base-Backbone interact. energy: -1.915 local terms energy: -219.367236 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -705.447269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.447269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.047269 (E_RNA) where: Base-Base interactions energy: -394.824 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.997 local terms energy: -187.226695 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1108.439969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.439969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.839969 (E_RNA) where: Base-Base interactions energy: -683.178 where: short stacking energy: -296.137 Base-Backbone interact. energy: -2.429 local terms energy: -302.232657 where: bonds (distance) C4'-P energy: -58.098 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -64.280 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -80.123 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1023.491305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.491305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.091305 (E_RNA) where: Base-Base interactions energy: -631.771 where: short stacking energy: -284.475 Base-Backbone interact. energy: 1.715 local terms energy: -271.035439 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -60.748 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -72.370 Dist. restrs. and SS energy: -122.400 (S_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: 289 Temperature: 1.000000 Total energy: -995.299922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.299922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.899922 (E_RNA) where: Base-Base interactions energy: -613.612 where: short stacking energy: -270.344 Base-Backbone interact. energy: -0.129 local terms energy: -277.158429 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -82.700 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -970.263212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.263212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.663212 (E_RNA) where: Base-Base interactions energy: -577.375 where: short stacking energy: -276.925 Base-Backbone interact. energy: -0.625 local terms energy: -271.662856 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -75.812 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -950.820849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.820849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.020849 (E_RNA) where: Base-Base interactions energy: -571.969 where: short stacking energy: -265.128 Base-Backbone interact. energy: -0.726 local terms energy: -259.325551 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -72.676 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -787.865808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.865808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.265808 (E_RNA) where: Base-Base interactions energy: -441.876 where: short stacking energy: -199.965 Base-Backbone interact. energy: 1.131 local terms energy: -226.521172 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -753.895899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.895899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.295899 (E_RNA) where: Base-Base interactions energy: -409.136 where: short stacking energy: -187.592 Base-Backbone interact. energy: -1.069 local terms energy: -223.091072 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -729.389427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.389427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.989427 (E_RNA) where: Base-Base interactions energy: -407.337 where: short stacking energy: -174.161 Base-Backbone interact. energy: 1.065 local terms energy: -200.716867 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -679.935131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.935131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.135131 (E_RNA) where: Base-Base interactions energy: -375.832 where: short stacking energy: -175.852 Base-Backbone interact. energy: 0.617 local terms energy: -185.919926 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -694.510313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.510313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.910313 (E_RNA) where: Base-Base interactions energy: -390.830 where: short stacking energy: -175.865 Base-Backbone interact. energy: 3.020 local terms energy: -186.100732 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1094.589636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.589636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.189636 (E_RNA) where: Base-Base interactions energy: -674.497 where: short stacking energy: -296.930 Base-Backbone interact. energy: -2.934 local terms energy: -294.759040 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -85.884 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1009.065954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.065954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.665954 (E_RNA) where: Base-Base interactions energy: -608.081 where: short stacking energy: -264.078 Base-Backbone interact. energy: -2.883 local terms energy: -275.702825 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -66.007 Dist. restrs. and SS energy: -122.400 (S_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: 290 Temperature: 1.000000 Total energy: -1004.924796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.924796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.124796 (E_RNA) where: Base-Base interactions energy: -608.187 where: short stacking energy: -295.083 Base-Backbone interact. energy: -2.080 local terms energy: -293.857649 where: bonds (distance) C4'-P energy: -56.446 bonds (distance) P-C4' energy: -57.597 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -78.208 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -966.844718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.844718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.444718 (E_RNA) where: Base-Base interactions energy: -582.640 where: short stacking energy: -268.472 Base-Backbone interact. energy: -0.348 local terms energy: -261.456977 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -69.911 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -932.042484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.042484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.642484 (E_RNA) where: Base-Base interactions energy: -546.247 where: short stacking energy: -250.786 Base-Backbone interact. energy: -0.403 local terms energy: -262.992792 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -44.045 tors. eta vs tors. theta energy: -74.401 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -789.454852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.454852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.854852 (E_RNA) where: Base-Base interactions energy: -452.361 where: short stacking energy: -192.654 Base-Backbone interact. energy: -0.608 local terms energy: -215.885573 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -756.271846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.271846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.871846 (E_RNA) where: Base-Base interactions energy: -422.296 where: short stacking energy: -189.911 Base-Backbone interact. energy: -0.894 local terms energy: -210.681147 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -754.885927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.885927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.085927 (E_RNA) where: Base-Base interactions energy: -396.663 where: short stacking energy: -168.778 Base-Backbone interact. energy: -1.443 local terms energy: -237.980300 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -707.452231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.452231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.252231 (E_RNA) where: Base-Base interactions energy: -378.925 where: short stacking energy: -169.373 Base-Backbone interact. energy: -2.562 local terms energy: -210.765300 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: -115.200 (S_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: 290 Temperature: 1.350000 Total energy: -722.500979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.500979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.300979 (E_RNA) where: Base-Base interactions energy: -414.748 where: short stacking energy: -179.158 Base-Backbone interact. energy: 0.979 local terms energy: -193.532033 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1094.057937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.057937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.257937 (E_RNA) where: Base-Base interactions energy: -686.101 where: short stacking energy: -303.863 Base-Backbone interact. energy: -1.612 local terms energy: -287.544781 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -59.129 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -77.346 Dist. restrs. and SS energy: -118.800 (S_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: 291 Temperature: 0.950000 Total energy: -1024.254322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.254322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.854322 (E_RNA) where: Base-Base interactions energy: -628.612 where: short stacking energy: -296.138 Base-Backbone interact. energy: -1.389 local terms energy: -289.853696 where: bonds (distance) C4'-P energy: -54.715 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -60.543 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -81.224 Dist. restrs. and SS energy: -104.400 (S_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: 291 Temperature: 1.000000 Total energy: -983.023320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.023320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.023320 (E_RNA) where: Base-Base interactions energy: -598.881 where: short stacking energy: -245.761 Base-Backbone interact. energy: -1.221 local terms energy: -265.921431 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -56.951 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -59.795 Dist. restrs. and SS energy: -117.000 (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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -957.875970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.875970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.475970 (E_RNA) where: Base-Base interactions energy: -556.775 where: short stacking energy: -258.738 Base-Backbone interact. energy: -1.465 local terms energy: -277.236517 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -68.496 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -934.398153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.398153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.598153 (E_RNA) where: Base-Base interactions energy: -578.427 where: short stacking energy: -269.195 Base-Backbone interact. energy: -0.541 local terms energy: -236.630378 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -62.137 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -809.743482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.743482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.143482 (E_RNA) where: Base-Base interactions energy: -450.562 where: short stacking energy: -215.757 Base-Backbone interact. energy: -2.474 local terms energy: -236.107232 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -61.583 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -758.913707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.913707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.313707 (E_RNA) where: Base-Base interactions energy: -418.113 where: short stacking energy: -199.095 Base-Backbone interact. energy: -1.666 local terms energy: -218.535052 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -733.593775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.593775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.993775 (E_RNA) where: Base-Base interactions energy: -407.139 where: short stacking energy: -177.340 Base-Backbone interact. energy: 2.256 local terms energy: -208.110620 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: -120.600 (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: 291 Temperature: 1.300000 Total energy: -726.516453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.516453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.116453 (E_RNA) where: Base-Base interactions energy: -389.179 where: short stacking energy: -169.999 Base-Backbone interact. energy: -1.579 local terms energy: -213.358117 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -687.619931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.619931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.019931 (E_RNA) where: Base-Base interactions energy: -374.367 where: short stacking energy: -157.849 Base-Backbone interact. energy: 1.262 local terms energy: -193.914398 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1094.844588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.844588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.444588 (E_RNA) where: Base-Base interactions energy: -680.875 where: short stacking energy: -291.761 Base-Backbone interact. energy: -4.222 local terms energy: -287.347446 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -77.579 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1029.908689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.908689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.708689 (E_RNA) where: Base-Base interactions energy: -629.437 where: short stacking energy: -280.778 Base-Backbone interact. energy: 2.094 local terms energy: -296.365585 where: bonds (distance) C4'-P energy: -58.457 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -55.983 flat angles P-C4'-P energy: -50.997 tors. eta vs tors. theta energy: -85.177 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1010.058798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.058798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.458798 (E_RNA) where: Base-Base interactions energy: -624.050 where: short stacking energy: -271.678 Base-Backbone interact. energy: -2.438 local terms energy: -262.970242 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -68.046 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -970.590099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.590099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.990099 (E_RNA) where: Base-Base interactions energy: -580.604 where: short stacking energy: -268.841 Base-Backbone interact. energy: -0.837 local terms energy: -268.549216 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -72.472 Dist. restrs. and SS energy: -120.600 (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: 292 Temperature: 1.100000 Total energy: -942.173313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.173313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.773313 (E_RNA) where: Base-Base interactions energy: -563.705 where: short stacking energy: -248.464 Base-Backbone interact. energy: -1.715 local terms energy: -254.353035 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -65.968 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -774.702363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.702363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.302363 (E_RNA) where: Base-Base interactions energy: -422.722 where: short stacking energy: -201.224 Base-Backbone interact. energy: -1.110 local terms energy: -228.470312 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -807.111777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.111777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.511777 (E_RNA) where: Base-Base interactions energy: -444.045 where: short stacking energy: -228.482 Base-Backbone interact. energy: 1.286 local terms energy: -243.753626 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -55.788 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -727.691794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.691794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.291794 (E_RNA) where: Base-Base interactions energy: -409.093 where: short stacking energy: -194.881 Base-Backbone interact. energy: 0.526 local terms energy: -196.725208 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -686.734738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.734738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.934738 (E_RNA) where: Base-Base interactions energy: -390.616 where: short stacking energy: -161.215 Base-Backbone interact. energy: 0.935 local terms energy: -178.253888 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -694.286319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.286319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.686319 (E_RNA) where: Base-Base interactions energy: -386.484 where: short stacking energy: -184.406 Base-Backbone interact. energy: 0.225 local terms energy: -187.427559 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1106.210814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.210814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.810814 (E_RNA) where: Base-Base interactions energy: -675.498 where: short stacking energy: -279.645 Base-Backbone interact. energy: -1.989 local terms energy: -306.323136 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -65.554 flat angles P-C4'-P energy: -48.916 tors. eta vs tors. theta energy: -80.512 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1028.886921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.886921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.086921 (E_RNA) where: Base-Base interactions energy: -627.758 where: short stacking energy: -293.152 Base-Backbone interact. energy: -2.283 local terms energy: -298.045798 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -62.265 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -85.571 Dist. restrs. and SS energy: -100.800 (S_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: 293 Temperature: 1.000000 Total energy: -1022.005349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.005349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.605349 (E_RNA) where: Base-Base interactions energy: -628.516 where: short stacking energy: -285.309 Base-Backbone interact. energy: -1.433 local terms energy: -269.656472 where: bonds (distance) C4'-P energy: -56.797 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -74.045 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -958.974069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.974069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.174069 (E_RNA) where: Base-Base interactions energy: -575.289 where: short stacking energy: -254.516 Base-Backbone interact. energy: -0.135 local terms energy: -264.749580 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -57.363 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -71.399 Dist. restrs. and SS energy: -118.800 (S_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: 293 Temperature: 1.100000 Total energy: -949.345553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.345553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.945553 (E_RNA) where: Base-Base interactions energy: -553.989 where: short stacking energy: -256.903 Base-Backbone interact. energy: -0.262 local terms energy: -272.694566 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -73.915 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -771.609566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.609566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.809566 (E_RNA) where: Base-Base interactions energy: -445.963 where: short stacking energy: -206.340 Base-Backbone interact. energy: -1.043 local terms energy: -205.803056 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: -118.800 (S_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: 293 Temperature: 1.200000 Total energy: -756.182057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.182057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.582057 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -185.488 Base-Backbone interact. energy: -1.379 local terms energy: -224.600495 where: bonds (distance) C4'-P energy: -54.884 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -757.885161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.885161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.085161 (E_RNA) where: Base-Base interactions energy: -422.442 where: short stacking energy: -204.175 Base-Backbone interact. energy: -1.158 local terms energy: -215.485097 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -703.905627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.905627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.105627 (E_RNA) where: Base-Base interactions energy: -402.801 where: short stacking energy: -190.108 Base-Backbone interact. energy: -1.301 local terms energy: -181.003432 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -59.001 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -690.391806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.391806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.591806 (E_RNA) where: Base-Base interactions energy: -378.160 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.315 local terms energy: -193.116913 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1108.642817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.642817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.842817 (E_RNA) where: Base-Base interactions energy: -700.030 where: short stacking energy: -306.302 Base-Backbone interact. energy: -0.265 local terms energy: -289.547641 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -46.639 tors. eta vs tors. theta energy: -83.846 Dist. restrs. and SS energy: -118.800 (S_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: 294 Temperature: 0.950000 Total energy: -1026.042990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.042990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.642990 (E_RNA) where: Base-Base interactions energy: -622.741 where: short stacking energy: -294.344 Base-Backbone interact. energy: -0.315 local terms energy: -298.586421 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -81.991 Dist. restrs. and SS energy: -104.400 (S_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: 294 Temperature: 1.000000 Total energy: -1007.743635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.743635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.943635 (E_RNA) where: Base-Base interactions energy: -623.512 where: short stacking energy: -277.614 Base-Backbone interact. energy: -0.830 local terms energy: -264.601064 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -73.598 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -936.633644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.633644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.233644 (E_RNA) where: Base-Base interactions energy: -551.723 where: short stacking energy: -244.200 Base-Backbone interact. energy: -1.244 local terms energy: -261.266937 where: bonds (distance) C4'-P energy: -57.429 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -57.354 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -57.333 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -959.949509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.949509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.349509 (E_RNA) where: Base-Base interactions energy: -580.301 where: short stacking energy: -273.446 Base-Backbone interact. energy: -1.019 local terms energy: -258.029324 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -774.451098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.451098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.851098 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -205.676 Base-Backbone interact. energy: 0.301 local terms energy: -227.990090 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -754.301915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.301915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.901915 (E_RNA) where: Base-Base interactions energy: -419.124 where: short stacking energy: -190.896 Base-Backbone interact. energy: -0.839 local terms energy: -211.938541 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -748.370407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.370407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.570407 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -177.974 Base-Backbone interact. energy: -0.686 local terms energy: -217.133711 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -729.771421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.771421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.371421 (E_RNA) where: Base-Base interactions energy: -400.493 where: short stacking energy: -178.795 Base-Backbone interact. energy: -0.879 local terms energy: -205.999705 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -692.009979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.009979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.409979 (E_RNA) where: Base-Base interactions energy: -379.722 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.358 local terms energy: -191.330288 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1089.562400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.562400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.162400 (E_RNA) where: Base-Base interactions energy: -677.065 where: short stacking energy: -302.170 Base-Backbone interact. energy: -2.084 local terms energy: -288.013744 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -84.994 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1043.394495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.394495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.994495 (E_RNA) where: Base-Base interactions energy: -634.343 where: short stacking energy: -312.355 Base-Backbone interact. energy: -0.890 local terms energy: -303.761078 where: bonds (distance) C4'-P energy: -52.832 bonds (distance) P-C4' energy: -58.170 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -90.725 Dist. restrs. and SS energy: -104.400 (S_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: 295 Temperature: 1.000000 Total energy: -989.112119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.112119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.512119 (E_RNA) where: Base-Base interactions energy: -610.908 where: short stacking energy: -276.762 Base-Backbone interact. energy: 1.910 local terms energy: -259.513430 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -64.024 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -921.174088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.174088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.574088 (E_RNA) where: Base-Base interactions energy: -547.798 where: short stacking energy: -234.318 Base-Backbone interact. energy: -0.246 local terms energy: -252.530821 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -62.252 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -913.563950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.563950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.963950 (E_RNA) where: Base-Base interactions energy: -548.498 where: short stacking energy: -246.205 Base-Backbone interact. energy: -1.018 local terms energy: -243.448145 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -48.974 tors. eta vs tors. theta energy: -59.481 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -779.267173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.267173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.667173 (E_RNA) where: Base-Base interactions energy: -429.732 where: short stacking energy: -207.841 Base-Backbone interact. energy: -1.956 local terms energy: -235.979633 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -761.421032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.421032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.821032 (E_RNA) where: Base-Base interactions energy: -417.827 where: short stacking energy: -199.322 Base-Backbone interact. energy: 4.351 local terms energy: -227.344930 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -736.247848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.247848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.447848 (E_RNA) where: Base-Base interactions energy: -397.549 where: short stacking energy: -184.079 Base-Backbone interact. energy: 1.787 local terms energy: -221.685887 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -728.707225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.707225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.707225 (E_RNA) where: Base-Base interactions energy: -407.602 where: short stacking energy: -163.173 Base-Backbone interact. energy: -2.122 local terms energy: -201.983063 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -677.782206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.782206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.582206 (E_RNA) where: Base-Base interactions energy: -369.099 where: short stacking energy: -160.847 Base-Backbone interact. energy: -1.377 local terms energy: -201.106116 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1095.504449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.504449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.904449 (E_RNA) where: Base-Base interactions energy: -689.994 where: short stacking energy: -294.533 Base-Backbone interact. energy: -3.016 local terms energy: -281.895061 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -83.756 Dist. restrs. and SS energy: -120.600 (S_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: 296 Temperature: 0.950000 Total energy: -1030.858008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.858008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.258008 (E_RNA) where: Base-Base interactions energy: -631.483 where: short stacking energy: -294.293 Base-Backbone interact. energy: -2.261 local terms energy: -294.514131 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -66.091 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -83.240 Dist. restrs. and SS energy: -102.600 (S_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: 296 Temperature: 1.000000 Total energy: -953.248062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.248062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.848062 (E_RNA) where: Base-Base interactions energy: -580.704 where: short stacking energy: -258.618 Base-Backbone interact. energy: -1.733 local terms energy: -248.410419 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -61.757 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -944.724366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.724366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.124366 (E_RNA) where: Base-Base interactions energy: -563.965 where: short stacking energy: -260.962 Base-Backbone interact. energy: 0.826 local terms energy: -260.985917 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -932.538097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.538097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.138097 (E_RNA) where: Base-Base interactions energy: -551.456 where: short stacking energy: -233.642 Base-Backbone interact. energy: -0.594 local terms energy: -258.088048 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -61.754 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -844.777621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.777621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.177621 (E_RNA) where: Base-Base interactions energy: -492.520 where: short stacking energy: -225.261 Base-Backbone interact. energy: 1.681 local terms energy: -233.338149 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -773.878752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.878752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.078752 (E_RNA) where: Base-Base interactions energy: -424.712 where: short stacking energy: -194.434 Base-Backbone interact. energy: 1.078 local terms energy: -231.443955 where: bonds (distance) C4'-P energy: -55.801 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -753.469605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.469605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.469605 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -197.002 Base-Backbone interact. energy: 1.033 local terms energy: -213.313620 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: -117.000 (S_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: 296 Temperature: 1.300000 Total energy: -700.877008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.877008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.877008 (E_RNA) where: Base-Base interactions energy: -378.485 where: short stacking energy: -162.774 Base-Backbone interact. energy: 0.512 local terms energy: -205.904205 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -707.943078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.943078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.143078 (E_RNA) where: Base-Base interactions energy: -387.909 where: short stacking energy: -166.497 Base-Backbone interact. energy: -3.279 local terms energy: -197.955342 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1092.798822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.798822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.398822 (E_RNA) where: Base-Base interactions energy: -671.407 where: short stacking energy: -288.798 Base-Backbone interact. energy: -2.048 local terms energy: -296.943210 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -57.463 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -84.894 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1035.328672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.328672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.728672 (E_RNA) where: Base-Base interactions energy: -639.130 where: short stacking energy: -298.022 Base-Backbone interact. energy: -1.524 local terms energy: -292.074265 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -61.527 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -80.713 Dist. restrs. and SS energy: -102.600 (S_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: 297 Temperature: 1.000000 Total energy: -980.765839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.765839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.365839 (E_RNA) where: Base-Base interactions energy: -587.843 where: short stacking energy: -261.148 Base-Backbone interact. energy: -2.469 local terms energy: -268.053415 where: bonds (distance) C4'-P energy: -57.084 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -65.373 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -950.616295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.616295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.016295 (E_RNA) where: Base-Base interactions energy: -565.068 where: short stacking energy: -249.484 Base-Backbone interact. energy: -1.165 local terms energy: -263.783513 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -63.979 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -70.429 Dist. restrs. and SS energy: -120.600 (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: 297 Temperature: 1.100000 Total energy: -922.361165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.361165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.961165 (E_RNA) where: Base-Base interactions energy: -548.286 where: short stacking energy: -242.067 Base-Backbone interact. energy: -0.682 local terms energy: -250.993188 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -58.754 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -64.663 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -819.060896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.060896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.460896 (E_RNA) where: Base-Base interactions energy: -463.815 where: short stacking energy: -200.103 Base-Backbone interact. energy: 0.266 local terms energy: -234.911888 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -51.577 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -777.631360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.631360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.831360 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -189.128 Base-Backbone interact. energy: 0.843 local terms energy: -219.880262 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -747.125834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.125834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.525834 (E_RNA) where: Base-Base interactions energy: -407.757 where: short stacking energy: -190.354 Base-Backbone interact. energy: 0.635 local terms energy: -219.404058 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -60.923 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: -120.600 (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: 297 Temperature: 1.300000 Total energy: -712.871792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.871792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871792 (E_RNA) where: Base-Base interactions energy: -398.412 where: short stacking energy: -174.611 Base-Backbone interact. energy: 1.671 local terms energy: -199.130051 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -705.101992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.101992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.501992 (E_RNA) where: Base-Base interactions energy: -391.842 where: short stacking energy: -159.819 Base-Backbone interact. energy: -1.175 local terms energy: -191.484594 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1094.179546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.179546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.779546 (E_RNA) where: Base-Base interactions energy: -673.742 where: short stacking energy: -289.960 Base-Backbone interact. energy: -3.316 local terms energy: -294.721525 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -57.605 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -82.421 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1016.880557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.880557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.280557 (E_RNA) where: Base-Base interactions energy: -614.003 where: short stacking energy: -283.639 Base-Backbone interact. energy: -1.953 local terms energy: -298.324541 where: bonds (distance) C4'-P energy: -57.459 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -90.596 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -992.105335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.105335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.505335 (E_RNA) where: Base-Base interactions energy: -588.091 where: short stacking energy: -252.237 Base-Backbone interact. energy: -2.120 local terms energy: -281.294985 where: bonds (distance) C4'-P energy: -59.509 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -62.233 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -68.020 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -970.737941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.737941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.137941 (E_RNA) where: Base-Base interactions energy: -582.215 where: short stacking energy: -258.412 Base-Backbone interact. energy: -1.094 local terms energy: -266.829328 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -70.878 Dist. restrs. and SS energy: -120.600 (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: 298 Temperature: 1.100000 Total energy: -933.384466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.384466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.984466 (E_RNA) where: Base-Base interactions energy: -558.379 where: short stacking energy: -236.189 Base-Backbone interact. energy: -1.931 local terms energy: -250.674718 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -64.869 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -782.205300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.205300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.805300 (E_RNA) where: Base-Base interactions energy: -444.280 where: short stacking energy: -187.444 Base-Backbone interact. energy: -2.213 local terms energy: -213.312524 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -816.829811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.829811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.429811 (E_RNA) where: Base-Base interactions energy: -485.364 where: short stacking energy: -222.419 Base-Backbone interact. energy: -0.010 local terms energy: -218.055993 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -767.391176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.391176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.791176 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -195.118 Base-Backbone interact. energy: -0.425 local terms energy: -227.366319 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -717.607886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.607886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.807886 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -181.275 Base-Backbone interact. energy: 0.324 local terms energy: -178.781373 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -676.365777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.365777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.765777 (E_RNA) where: Base-Base interactions energy: -380.403 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.526 local terms energy: -174.836585 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1111.565577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.565577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.165577 (E_RNA) where: Base-Base interactions energy: -687.423 where: short stacking energy: -305.534 Base-Backbone interact. energy: -2.236 local terms energy: -299.506724 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -61.469 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -83.919 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1020.401704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.401704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.201704 (E_RNA) where: Base-Base interactions energy: -628.752 where: short stacking energy: -297.665 Base-Backbone interact. energy: -0.906 local terms energy: -284.544605 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -84.285 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -992.169300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.169300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.569300 (E_RNA) where: Base-Base interactions energy: -599.209 where: short stacking energy: -264.674 Base-Backbone interact. energy: -0.293 local terms energy: -272.067564 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -62.375 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -66.079 Dist. restrs. and SS energy: -120.600 (S_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: 299 Temperature: 1.050000 Total energy: -972.533264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.533264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.733264 (E_RNA) where: Base-Base interactions energy: -591.832 where: short stacking energy: -264.757 Base-Backbone interact. energy: -1.267 local terms energy: -260.634919 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -67.009 Dist. restrs. and SS energy: -118.800 (S_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: -948.718005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.718005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.918005 (E_RNA) where: Base-Base interactions energy: -567.732 where: short stacking energy: -261.064 Base-Backbone interact. energy: -1.480 local terms energy: -260.706126 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -68.139 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -857.923693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.923693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.523693 (E_RNA) where: Base-Base interactions energy: -491.397 where: short stacking energy: -223.923 Base-Backbone interact. energy: -1.688 local terms energy: -242.438796 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -53.626 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -761.627000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.627000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.027000 (E_RNA) where: Base-Base interactions energy: -426.920 where: short stacking energy: -202.905 Base-Backbone interact. energy: -0.052 local terms energy: -214.054731 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -740.420528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.420528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.020528 (E_RNA) where: Base-Base interactions energy: -405.753 where: short stacking energy: -166.565 Base-Backbone interact. energy: 2.429 local terms energy: -214.696292 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -727.970554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.970554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.370554 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -179.437 Base-Backbone interact. energy: 0.628 local terms energy: -206.305010 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -685.559298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.559298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.159298 (E_RNA) where: Base-Base interactions energy: -377.362 where: short stacking energy: -164.796 Base-Backbone interact. energy: 1.028 local terms energy: -186.825157 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1117.836626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.836626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.436626 (E_RNA) where: Base-Base interactions energy: -701.417 where: short stacking energy: -298.565 Base-Backbone interact. energy: -1.578 local terms energy: -292.441775 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -86.535 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1038.559015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.559015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.959015 (E_RNA) where: Base-Base interactions energy: -641.615 where: short stacking energy: -295.819 Base-Backbone interact. energy: 0.074 local terms energy: -294.417108 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -83.105 Dist. restrs. and SS energy: -102.600 (S_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: 300 Temperature: 1.000000 Total energy: -967.592492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.592492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.192492 (E_RNA) where: Base-Base interactions energy: -584.257 where: short stacking energy: -258.215 Base-Backbone interact. energy: -0.413 local terms energy: -260.522732 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -63.139 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -957.682671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.682671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.082671 (E_RNA) where: Base-Base interactions energy: -575.499 where: short stacking energy: -251.465 Base-Backbone interact. energy: 2.780 local terms energy: -264.363589 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -63.792 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -70.090 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -879.885515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.885515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.285515 (E_RNA) where: Base-Base interactions energy: -509.462 where: short stacking energy: -231.095 Base-Backbone interact. energy: 1.992 local terms energy: -251.814819 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -64.849 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -928.887543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.887543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.087543 (E_RNA) where: Base-Base interactions energy: -546.816 where: short stacking energy: -248.518 Base-Backbone interact. energy: 0.409 local terms energy: -263.680474 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -68.085 Dist. restrs. and SS energy: -118.800 (S_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: 300 Temperature: 1.200000 Total energy: -751.342523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.342523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.742523 (E_RNA) where: Base-Base interactions energy: -426.145 where: short stacking energy: -191.220 Base-Backbone interact. energy: -2.156 local terms energy: -202.440847 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -752.431492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.431492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.831492 (E_RNA) where: Base-Base interactions energy: -411.806 where: short stacking energy: -194.772 Base-Backbone interact. energy: -1.272 local terms energy: -218.754098 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -60.374 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -735.192237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.192237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.392237 (E_RNA) where: Base-Base interactions energy: -396.535 where: short stacking energy: -199.548 Base-Backbone interact. energy: -1.078 local terms energy: -218.779759 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -59.284 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -693.061224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.061224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.061224 (E_RNA) where: Base-Base interactions energy: -373.594 where: short stacking energy: -165.387 Base-Backbone interact. energy: 0.867 local terms energy: -203.334395 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1113.959648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.959648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.559648 (E_RNA) where: Base-Base interactions energy: -679.986 where: short stacking energy: -289.917 Base-Backbone interact. energy: -1.752 local terms energy: -309.821957 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -65.627 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -83.380 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1017.517909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.517909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.317909 (E_RNA) where: Base-Base interactions energy: -616.402 where: short stacking energy: -287.801 Base-Backbone interact. energy: -1.913 local terms energy: -293.003094 where: bonds (distance) C4'-P energy: -58.976 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -59.113 flat angles P-C4'-P energy: -45.925 tors. eta vs tors. theta energy: -83.011 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -987.114466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.114466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.714466 (E_RNA) where: Base-Base interactions energy: -601.954 where: short stacking energy: -264.789 Base-Backbone interact. energy: -1.488 local terms energy: -261.271832 where: bonds (distance) C4'-P energy: -56.433 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -975.684146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.684146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.684146 (E_RNA) where: Base-Base interactions energy: -588.273 where: short stacking energy: -275.481 Base-Backbone interact. energy: -1.112 local terms energy: -269.299184 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -58.859 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -71.563 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -897.772369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.772369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.172369 (E_RNA) where: Base-Base interactions energy: -525.100 where: short stacking energy: -245.948 Base-Backbone interact. energy: -0.475 local terms energy: -251.597206 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -64.040 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -930.882134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.882134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.882134 (E_RNA) where: Base-Base interactions energy: -565.811 where: short stacking energy: -262.534 Base-Backbone interact. energy: 1.788 local terms energy: -249.858658 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -66.693 Dist. restrs. and SS energy: -117.000 (S_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: 301 Temperature: 1.200000 Total energy: -766.522327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.522327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.122327 (E_RNA) where: Base-Base interactions energy: -429.419 where: short stacking energy: -193.171 Base-Backbone interact. energy: -1.899 local terms energy: -212.804363 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -758.823457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.823457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.223457 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -193.858 Base-Backbone interact. energy: -0.933 local terms energy: -212.608992 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -734.670606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.670606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.070606 (E_RNA) where: Base-Base interactions energy: -406.229 where: short stacking energy: -185.438 Base-Backbone interact. energy: -1.201 local terms energy: -206.641464 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -689.484216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.484216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.084216 (E_RNA) where: Base-Base interactions energy: -382.986 where: short stacking energy: -166.348 Base-Backbone interact. energy: 0.182 local terms energy: -184.280218 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1078.834251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.834251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.434251 (E_RNA) where: Base-Base interactions energy: -662.195 where: short stacking energy: -286.070 Base-Backbone interact. energy: -0.161 local terms energy: -294.078330 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -63.568 flat angles P-C4'-P energy: -46.072 tors. eta vs tors. theta energy: -80.870 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1018.840439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.840439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.240439 (E_RNA) where: Base-Base interactions energy: -623.034 where: short stacking energy: -285.142 Base-Backbone interact. energy: -1.498 local terms energy: -291.708766 where: bonds (distance) C4'-P energy: -60.691 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -76.824 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1002.390263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.390263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.990263 (E_RNA) where: Base-Base interactions energy: -599.780 where: short stacking energy: -259.174 Base-Backbone interact. energy: -0.810 local terms energy: -279.400687 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -60.641 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -958.579119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.579119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.779119 (E_RNA) where: Base-Base interactions energy: -578.946 where: short stacking energy: -261.042 Base-Backbone interact. energy: 1.865 local terms energy: -262.698530 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -70.261 Dist. restrs. and SS energy: -118.800 (S_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: 302 Temperature: 1.100000 Total energy: -930.915196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.915196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.115196 (E_RNA) where: Base-Base interactions energy: -558.102 where: short stacking energy: -258.482 Base-Backbone interact. energy: -2.093 local terms energy: -251.919703 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -70.171 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -853.216872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.216872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.216872 (E_RNA) where: Base-Base interactions energy: -489.490 where: short stacking energy: -226.646 Base-Backbone interact. energy: 0.524 local terms energy: -247.250951 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -56.600 Dist. restrs. and SS energy: -117.000 (S_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: 302 Temperature: 1.200000 Total energy: -738.819560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.819560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.019560 (E_RNA) where: Base-Base interactions energy: -417.723 where: short stacking energy: -194.785 Base-Backbone interact. energy: 5.207 local terms energy: -207.503849 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -734.881515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.881515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.281515 (E_RNA) where: Base-Base interactions energy: -391.902 where: short stacking energy: -182.338 Base-Backbone interact. energy: -1.052 local terms energy: -221.327723 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -729.035425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.035425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.635425 (E_RNA) where: Base-Base interactions energy: -400.100 where: short stacking energy: -178.592 Base-Backbone interact. energy: 0.982 local terms energy: -207.517841 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -668.751256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.751256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.351256 (E_RNA) where: Base-Base interactions energy: -374.896 where: short stacking energy: -154.737 Base-Backbone interact. energy: 1.446 local terms energy: -172.901153 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1103.396139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.396139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.996139 (E_RNA) where: Base-Base interactions energy: -685.273 where: short stacking energy: -294.253 Base-Backbone interact. energy: -2.655 local terms energy: -293.068547 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -84.507 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1049.711085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.711085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.311085 (E_RNA) where: Base-Base interactions energy: -651.149 where: short stacking energy: -298.674 Base-Backbone interact. energy: -1.825 local terms energy: -292.336898 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -82.382 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -995.755506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.755506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.155506 (E_RNA) where: Base-Base interactions energy: -603.044 where: short stacking energy: -268.810 Base-Backbone interact. energy: -1.809 local terms energy: -270.303126 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -71.694 Dist. restrs. and SS energy: -120.600 (S_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: 303 Temperature: 1.050000 Total energy: -962.088529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.088529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.488529 (E_RNA) where: Base-Base interactions energy: -566.961 where: short stacking energy: -261.596 Base-Backbone interact. energy: -1.773 local terms energy: -272.754821 where: bonds (distance) C4'-P energy: -55.158 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -66.531 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -66.334 Dist. restrs. and SS energy: -120.600 (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: 303 Temperature: 1.100000 Total energy: -941.925450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.925450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.525450 (E_RNA) where: Base-Base interactions energy: -540.650 where: short stacking energy: -245.766 Base-Backbone interact. energy: -1.056 local terms energy: -277.819300 where: bonds (distance) C4'-P energy: -54.421 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -73.145 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -829.415756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.415756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.815756 (E_RNA) where: Base-Base interactions energy: -478.548 where: short stacking energy: -211.597 Base-Backbone interact. energy: -0.691 local terms energy: -229.576606 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -751.289235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.289235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.689235 (E_RNA) where: Base-Base interactions energy: -426.287 where: short stacking energy: -196.320 Base-Backbone interact. energy: -0.523 local terms energy: -203.879331 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -764.886478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.886478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.686478 (E_RNA) where: Base-Base interactions energy: -421.679 where: short stacking energy: -195.772 Base-Backbone interact. energy: -1.826 local terms energy: -226.181573 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -717.158370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.158370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.158370 (E_RNA) where: Base-Base interactions energy: -398.721 where: short stacking energy: -179.633 Base-Backbone interact. energy: -2.221 local terms energy: -199.216813 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -683.932476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.932476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.532476 (E_RNA) where: Base-Base interactions energy: -365.643 where: short stacking energy: -156.856 Base-Backbone interact. energy: -1.244 local terms energy: -203.644872 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1105.402527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.402527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.002527 (E_RNA) where: Base-Base interactions energy: -678.582 where: short stacking energy: -298.317 Base-Backbone interact. energy: -3.008 local terms energy: -301.413141 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -68.992 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -83.916 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1027.235505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.235505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.835505 (E_RNA) where: Base-Base interactions energy: -630.267 where: short stacking energy: -295.836 Base-Backbone interact. energy: -3.290 local terms energy: -289.277894 where: bonds (distance) C4'-P energy: -53.417 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -83.623 Dist. restrs. and SS energy: -104.400 (S_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: 304 Temperature: 1.000000 Total energy: -960.446282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.446282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.646282 (E_RNA) where: Base-Base interactions energy: -580.507 where: short stacking energy: -274.094 Base-Backbone interact. energy: -0.394 local terms energy: -260.745137 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -60.960 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -67.870 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -972.197223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.197223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.797223 (E_RNA) where: Base-Base interactions energy: -584.927 where: short stacking energy: -251.185 Base-Backbone interact. energy: -1.803 local terms energy: -263.067907 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -63.415 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -938.586758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.586758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.186758 (E_RNA) where: Base-Base interactions energy: -560.081 where: short stacking energy: -262.307 Base-Backbone interact. energy: 0.859 local terms energy: -256.964705 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -75.530 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -841.629160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.629160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.829160 (E_RNA) where: Base-Base interactions energy: -503.956 where: short stacking energy: -231.188 Base-Backbone interact. energy: -1.628 local terms energy: -217.245479 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -55.310 Dist. restrs. and SS energy: -118.800 (S_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: 304 Temperature: 1.200000 Total energy: -762.888589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.888589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.488589 (E_RNA) where: Base-Base interactions energy: -420.874 where: short stacking energy: -192.316 Base-Backbone interact. energy: -0.315 local terms energy: -219.299060 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -759.891064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.891064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.291064 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -195.755 Base-Backbone interact. energy: 5.521 local terms energy: -204.372269 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -710.585483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.585483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.185483 (E_RNA) where: Base-Base interactions energy: -395.878 where: short stacking energy: -167.881 Base-Backbone interact. energy: 0.984 local terms energy: -193.291519 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -706.304580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.304580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.504580 (E_RNA) where: Base-Base interactions energy: -385.817 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.886 local terms energy: -200.801829 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1103.137336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.137336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.537336 (E_RNA) where: Base-Base interactions energy: -677.446 where: short stacking energy: -306.552 Base-Backbone interact. energy: 1.778 local terms energy: -306.869957 where: bonds (distance) C4'-P energy: -55.117 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -65.013 flat angles P-C4'-P energy: -43.313 tors. eta vs tors. theta energy: -88.241 Dist. restrs. and SS energy: -120.600 (S_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: 305 Temperature: 0.950000 Total energy: -1042.296096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.296096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.696096 (E_RNA) where: Base-Base interactions energy: -643.288 where: short stacking energy: -294.808 Base-Backbone interact. energy: -1.167 local terms energy: -295.240906 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -88.623 Dist. restrs. and SS energy: -102.600 (S_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: 305 Temperature: 1.000000 Total energy: -998.226644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.226644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.826644 (E_RNA) where: Base-Base interactions energy: -598.928 where: short stacking energy: -269.735 Base-Backbone interact. energy: 2.527 local terms energy: -279.426279 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -58.045 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -69.222 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -957.397595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.397595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.997595 (E_RNA) where: Base-Base interactions energy: -574.958 where: short stacking energy: -258.093 Base-Backbone interact. energy: 0.024 local terms energy: -260.063814 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -56.190 flat angles C4'-P-C4' energy: -58.321 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: -122.400 (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: 305 Temperature: 1.100000 Total energy: -984.991570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.991570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.191570 (E_RNA) where: Base-Base interactions energy: -609.628 where: short stacking energy: -264.753 Base-Backbone interact. energy: -0.661 local terms energy: -255.901970 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -870.015834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.015834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.615834 (E_RNA) where: Base-Base interactions energy: -508.399 where: short stacking energy: -240.466 Base-Backbone interact. energy: -0.561 local terms energy: -238.655451 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -56.159 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -754.508929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.508929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.708929 (E_RNA) where: Base-Base interactions energy: -404.211 where: short stacking energy: -192.821 Base-Backbone interact. energy: -2.546 local terms energy: -228.952027 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -57.958 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -741.493912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.493912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.893912 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -179.585 Base-Backbone interact. energy: -0.916 local terms energy: -202.889435 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -721.950529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.950529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.950529 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -178.307 Base-Backbone interact. energy: 0.369 local terms energy: -193.431234 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -687.686332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.686332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.286332 (E_RNA) where: Base-Base interactions energy: -382.279 where: short stacking energy: -160.876 Base-Backbone interact. energy: -1.996 local terms energy: -181.012167 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1091.536112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.536112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.136112 (E_RNA) where: Base-Base interactions energy: -656.864 where: short stacking energy: -285.817 Base-Backbone interact. energy: -2.362 local terms energy: -309.909885 where: bonds (distance) C4'-P energy: -54.910 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -66.018 flat angles P-C4'-P energy: -46.296 tors. eta vs tors. theta energy: -83.702 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1051.700552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.700552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.300552 (E_RNA) where: Base-Base interactions energy: -652.803 where: short stacking energy: -296.650 Base-Backbone interact. energy: -2.029 local terms energy: -292.468445 where: bonds (distance) C4'-P energy: -60.812 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -91.048 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -969.594549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.594549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.194549 (E_RNA) where: Base-Base interactions energy: -572.606 where: short stacking energy: -252.408 Base-Backbone interact. energy: -0.884 local terms energy: -273.704288 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -63.863 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -67.169 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -944.255935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.255935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.655935 (E_RNA) where: Base-Base interactions energy: -573.661 where: short stacking energy: -256.464 Base-Backbone interact. energy: -1.325 local terms energy: -248.669501 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -965.668938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.668938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.268938 (E_RNA) where: Base-Base interactions energy: -589.579 where: short stacking energy: -256.444 Base-Backbone interact. energy: -3.143 local terms energy: -250.547168 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -71.891 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -867.907090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.907090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.507090 (E_RNA) where: Base-Base interactions energy: -505.183 where: short stacking energy: -206.973 Base-Backbone interact. energy: 0.850 local terms energy: -241.173730 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -61.023 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -55.754 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -757.253128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.253128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.853128 (E_RNA) where: Base-Base interactions energy: -408.586 where: short stacking energy: -173.181 Base-Backbone interact. energy: -0.674 local terms energy: -225.593964 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -756.602601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.602601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.002601 (E_RNA) where: Base-Base interactions energy: -419.647 where: short stacking energy: -180.348 Base-Backbone interact. energy: -1.130 local terms energy: -215.225591 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: -120.600 (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: 306 Temperature: 1.300000 Total energy: -710.377789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.377789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.577789 (E_RNA) where: Base-Base interactions energy: -389.996 where: short stacking energy: -175.900 Base-Backbone interact. energy: -1.686 local terms energy: -199.896408 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -712.126420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.126420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.526420 (E_RNA) where: Base-Base interactions energy: -396.704 where: short stacking energy: -181.475 Base-Backbone interact. energy: -1.492 local terms energy: -193.329783 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1102.170608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.170608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.770608 (E_RNA) where: Base-Base interactions energy: -685.887 where: short stacking energy: -307.871 Base-Backbone interact. energy: -0.812 local terms energy: -293.071445 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -59.774 flat angles C4'-P-C4' energy: -65.988 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -85.913 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1038.304241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.304241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.104241 (E_RNA) where: Base-Base interactions energy: -646.326 where: short stacking energy: -301.782 Base-Backbone interact. energy: -1.402 local terms energy: -284.375523 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -83.965 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -973.194340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.194340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.794340 (E_RNA) where: Base-Base interactions energy: -587.194 where: short stacking energy: -263.421 Base-Backbone interact. energy: -0.436 local terms energy: -263.164795 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -54.234 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -66.934 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -994.494119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.494119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.094119 (E_RNA) where: Base-Base interactions energy: -590.699 where: short stacking energy: -256.547 Base-Backbone interact. energy: -0.530 local terms energy: -280.865175 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -65.544 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -70.666 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -920.626540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.626540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.026540 (E_RNA) where: Base-Base interactions energy: -542.309 where: short stacking energy: -230.848 Base-Backbone interact. energy: -0.567 local terms energy: -257.150393 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -59.293 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -64.528 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -859.893677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.893677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.293677 (E_RNA) where: Base-Base interactions energy: -500.739 where: short stacking energy: -223.386 Base-Backbone interact. energy: -0.722 local terms energy: -237.832356 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -764.558514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.558514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.158514 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -206.075 Base-Backbone interact. energy: -1.007 local terms energy: -218.223357 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -53.217 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -754.770268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.770268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.770268 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -205.368 Base-Backbone interact. energy: -1.312 local terms energy: -202.371821 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: -117.000 (S_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: 307 Temperature: 1.300000 Total energy: -716.007194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.007194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.007194 (E_RNA) where: Base-Base interactions energy: -396.565 where: short stacking energy: -162.343 Base-Backbone interact. energy: -4.146 local terms energy: -198.296102 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -707.885501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.885501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.085501 (E_RNA) where: Base-Base interactions energy: -385.237 where: short stacking energy: -171.485 Base-Backbone interact. energy: -1.107 local terms energy: -202.740911 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1112.732718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.732718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.332718 (E_RNA) where: Base-Base interactions energy: -687.638 where: short stacking energy: -298.463 Base-Backbone interact. energy: -0.899 local terms energy: -301.795630 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -87.741 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1018.156356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.156356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.956356 (E_RNA) where: Base-Base interactions energy: -615.810 where: short stacking energy: -274.021 Base-Backbone interact. energy: -1.036 local terms energy: -295.110653 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -44.427 tors. eta vs tors. theta energy: -84.944 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1001.068421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.068421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.468421 (E_RNA) where: Base-Base interactions energy: -619.434 where: short stacking energy: -268.254 Base-Backbone interact. energy: -0.444 local terms energy: -260.589512 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -71.179 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -947.526799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.526799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.926799 (E_RNA) where: Base-Base interactions energy: -569.253 where: short stacking energy: -241.536 Base-Backbone interact. energy: -0.549 local terms energy: -257.125521 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -59.264 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -922.218826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.218826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.618826 (E_RNA) where: Base-Base interactions energy: -542.025 where: short stacking energy: -243.877 Base-Backbone interact. energy: -0.824 local terms energy: -258.769929 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -64.660 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -852.498121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.498121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.898121 (E_RNA) where: Base-Base interactions energy: -485.029 where: short stacking energy: -217.004 Base-Backbone interact. energy: 0.509 local terms energy: -247.378177 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -764.370015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.370015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.770015 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -199.417 Base-Backbone interact. energy: 0.236 local terms energy: -232.168158 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -733.509287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.509287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.109287 (E_RNA) where: Base-Base interactions energy: -403.794 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.837 local terms energy: -206.478312 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -740.691717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.691717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.091717 (E_RNA) where: Base-Base interactions energy: -407.426 where: short stacking energy: -177.510 Base-Backbone interact. energy: 0.231 local terms energy: -212.896947 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -691.264607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.264607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.664607 (E_RNA) where: Base-Base interactions energy: -394.356 where: short stacking energy: -166.388 Base-Backbone interact. energy: -1.616 local terms energy: -174.692711 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1093.610896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.610896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.210896 (E_RNA) where: Base-Base interactions energy: -666.252 where: short stacking energy: -296.520 Base-Backbone interact. energy: -1.363 local terms energy: -303.595742 where: bonds (distance) C4'-P energy: -59.397 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -46.645 tors. eta vs tors. theta energy: -83.004 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1038.403223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.403223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.203223 (E_RNA) where: Base-Base interactions energy: -637.487 where: short stacking energy: -293.259 Base-Backbone interact. energy: -2.604 local terms energy: -292.112523 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -61.983 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -81.854 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1001.407822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.407822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.407822 (E_RNA) where: Base-Base interactions energy: -604.972 where: short stacking energy: -268.741 Base-Backbone interact. energy: -1.619 local terms energy: -277.816943 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -68.613 Dist. restrs. and SS energy: -117.000 (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: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -944.757143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.757143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.357143 (E_RNA) where: Base-Base interactions energy: -553.608 where: short stacking energy: -252.851 Base-Backbone interact. energy: -0.357 local terms energy: -268.392443 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -58.873 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -66.054 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -935.285483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.285483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.885483 (E_RNA) where: Base-Base interactions energy: -557.678 where: short stacking energy: -265.660 Base-Backbone interact. energy: -0.451 local terms energy: -254.756339 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -65.348 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -848.660120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.660120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.260120 (E_RNA) where: Base-Base interactions energy: -489.824 where: short stacking energy: -229.707 Base-Backbone interact. energy: -1.070 local terms energy: -235.365738 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -59.150 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -744.497491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.497491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.097491 (E_RNA) where: Base-Base interactions energy: -402.071 where: short stacking energy: -182.878 Base-Backbone interact. energy: -0.933 local terms energy: -219.094078 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -758.517852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.517852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.517852 (E_RNA) where: Base-Base interactions energy: -413.980 where: short stacking energy: -177.912 Base-Backbone interact. energy: -0.041 local terms energy: -227.497315 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: -117.000 (S_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: 309 Temperature: 1.300000 Total energy: -742.008930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.008930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.608930 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -186.461 Base-Backbone interact. energy: -3.053 local terms energy: -195.107726 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -691.985465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.985465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.185465 (E_RNA) where: Base-Base interactions energy: -374.706 where: short stacking energy: -158.138 Base-Backbone interact. energy: 0.505 local terms energy: -198.985176 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1098.386417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.386417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.986417 (E_RNA) where: Base-Base interactions energy: -678.489 where: short stacking energy: -297.202 Base-Backbone interact. energy: -0.126 local terms energy: -297.371906 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -44.650 tors. eta vs tors. theta energy: -83.949 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1039.797826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.797826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.997826 (E_RNA) where: Base-Base interactions energy: -638.874 where: short stacking energy: -287.377 Base-Backbone interact. energy: -3.064 local terms energy: -297.059914 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -49.495 tors. eta vs tors. theta energy: -78.722 Dist. restrs. and SS energy: -100.800 (S_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: 310 Temperature: 1.000000 Total energy: -1001.986454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.986454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.586454 (E_RNA) where: Base-Base interactions energy: -612.818 where: short stacking energy: -266.001 Base-Backbone interact. energy: -1.444 local terms energy: -265.324546 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -58.860 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -72.589 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -947.380471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.380471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.980471 (E_RNA) where: Base-Base interactions energy: -566.144 where: short stacking energy: -264.699 Base-Backbone interact. energy: -0.456 local terms energy: -258.380239 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -64.045 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -841.140120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.140120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.340120 (E_RNA) where: Base-Base interactions energy: -476.529 where: short stacking energy: -210.785 Base-Backbone interact. energy: -0.271 local terms energy: -245.539432 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: -118.800 (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: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -909.801399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.801399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.201399 (E_RNA) where: Base-Base interactions energy: -553.721 where: short stacking energy: -240.222 Base-Backbone interact. energy: -0.061 local terms energy: -235.419610 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -59.056 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -746.190905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.190905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.390905 (E_RNA) where: Base-Base interactions energy: -389.806 where: short stacking energy: -189.830 Base-Backbone interact. energy: -0.963 local terms energy: -236.622708 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -726.539955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.539955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.739955 (E_RNA) where: Base-Base interactions energy: -382.811 where: short stacking energy: -175.640 Base-Backbone interact. energy: 1.137 local terms energy: -226.066109 where: bonds (distance) C4'-P energy: -53.119 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: -118.800 (S_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: 310 Temperature: 1.300000 Total energy: -723.915655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.915655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.315655 (E_RNA) where: Base-Base interactions energy: -397.865 where: short stacking energy: -176.769 Base-Backbone interact. energy: -1.767 local terms energy: -203.683905 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -693.339289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.339289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.539289 (E_RNA) where: Base-Base interactions energy: -382.514 where: short stacking energy: -155.823 Base-Backbone interact. energy: 0.182 local terms energy: -192.207557 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1103.734662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.734662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.334662 (E_RNA) where: Base-Base interactions energy: -676.125 where: short stacking energy: -309.717 Base-Backbone interact. energy: -3.092 local terms energy: -302.117883 where: bonds (distance) C4'-P energy: -56.121 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -61.443 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -85.441 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1040.949520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.949520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.349520 (E_RNA) where: Base-Base interactions energy: -641.582 where: short stacking energy: -303.783 Base-Backbone interact. energy: -0.505 local terms energy: -296.262183 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -87.183 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1009.416736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.416736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.816736 (E_RNA) where: Base-Base interactions energy: -620.215 where: short stacking energy: -259.256 Base-Backbone interact. energy: -0.943 local terms energy: -267.658897 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -62.010 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -65.385 Dist. restrs. and SS energy: -120.600 (S_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: 311 Temperature: 1.050000 Total energy: -943.434725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.434725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.034725 (E_RNA) where: Base-Base interactions energy: -563.833 where: short stacking energy: -253.225 Base-Backbone interact. energy: -0.958 local terms energy: -256.243830 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -57.942 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -59.770 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -859.147465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.147465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.547465 (E_RNA) where: Base-Base interactions energy: -491.610 where: short stacking energy: -236.983 Base-Backbone interact. energy: -0.173 local terms energy: -246.764326 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -59.761 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -887.474295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.474295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.874295 (E_RNA) where: Base-Base interactions energy: -527.038 where: short stacking energy: -225.612 Base-Backbone interact. energy: -1.331 local terms energy: -238.505352 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -57.659 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -775.094079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.094079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.294079 (E_RNA) where: Base-Base interactions energy: -461.692 where: short stacking energy: -212.276 Base-Backbone interact. energy: 2.305 local terms energy: -196.906952 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -741.553027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.553027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.153028 (E_RNA) where: Base-Base interactions energy: -410.102 where: short stacking energy: -193.895 Base-Backbone interact. energy: 0.885 local terms energy: -209.935554 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -725.695996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.695996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.095996 (E_RNA) where: Base-Base interactions energy: -408.705 where: short stacking energy: -206.952 Base-Backbone interact. energy: 1.332 local terms energy: -197.722920 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -710.366436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.366436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.366436 (E_RNA) where: Base-Base interactions energy: -403.492 where: short stacking energy: -188.928 Base-Backbone interact. energy: -0.351 local terms energy: -189.522679 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1088.345286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.345286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.945286 (E_RNA) where: Base-Base interactions energy: -675.248 where: short stacking energy: -305.806 Base-Backbone interact. energy: -1.576 local terms energy: -289.121862 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -79.379 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1030.546317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.546317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.346317 (E_RNA) where: Base-Base interactions energy: -634.209 where: short stacking energy: -279.248 Base-Backbone interact. energy: -2.088 local terms energy: -288.049980 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -63.346 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -87.570 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1012.063805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.063805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.663805 (E_RNA) where: Base-Base interactions energy: -620.102 where: short stacking energy: -270.260 Base-Backbone interact. energy: -1.231 local terms energy: -268.331535 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -65.721 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -62.468 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -937.264977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.264977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.264977 (E_RNA) where: Base-Base interactions energy: -558.849 where: short stacking energy: -247.825 Base-Backbone interact. energy: 0.572 local terms energy: -261.988614 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -62.109 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -62.248 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -917.272647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.272647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.872647 (E_RNA) where: Base-Base interactions energy: -533.451 where: short stacking energy: -226.545 Base-Backbone interact. energy: 1.350 local terms energy: -262.771339 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -60.413 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -69.230 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -828.460854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.460854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.060854 (E_RNA) where: Base-Base interactions energy: -489.861 where: short stacking energy: -209.921 Base-Backbone interact. energy: -0.269 local terms energy: -215.930612 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -753.843166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.843166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.243166 (E_RNA) where: Base-Base interactions energy: -420.325 where: short stacking energy: -180.662 Base-Backbone interact. energy: -1.001 local terms energy: -211.917453 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -730.657259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.657259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.857259 (E_RNA) where: Base-Base interactions energy: -405.956 where: short stacking energy: -197.444 Base-Backbone interact. energy: -0.221 local terms energy: -205.679399 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: -118.800 (S_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: 312 Temperature: 1.300000 Total energy: -727.697112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.697112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.897112 (E_RNA) where: Base-Base interactions energy: -410.541 where: short stacking energy: -186.728 Base-Backbone interact. energy: -1.445 local terms energy: -196.911132 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -668.500432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.500432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.300432 (E_RNA) where: Base-Base interactions energy: -381.912 where: short stacking energy: -165.868 Base-Backbone interact. energy: 6.514 local terms energy: -177.903083 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1091.354702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.354702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.754702 (E_RNA) where: Base-Base interactions energy: -669.007 where: short stacking energy: -289.213 Base-Backbone interact. energy: -1.219 local terms energy: -300.529298 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -64.601 flat angles P-C4'-P energy: -49.997 tors. eta vs tors. theta energy: -82.748 Dist. restrs. and SS energy: -120.600 (S_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: 313 Temperature: 0.950000 Total energy: -1032.648812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.648812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.448812 (E_RNA) where: Base-Base interactions energy: -630.327 where: short stacking energy: -288.611 Base-Backbone interact. energy: -0.783 local terms energy: -295.338383 where: bonds (distance) C4'-P energy: -55.048 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -66.663 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -81.171 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -995.748674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.748674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.148674 (E_RNA) where: Base-Base interactions energy: -604.716 where: short stacking energy: -269.839 Base-Backbone interact. energy: -1.395 local terms energy: -269.037611 where: bonds (distance) C4'-P energy: -52.955 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -66.713 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -74.329 Dist. restrs. and SS energy: -120.600 (S_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: 313 Temperature: 1.050000 Total energy: -973.430895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.430895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.030895 (E_RNA) where: Base-Base interactions energy: -582.008 where: short stacking energy: -262.430 Base-Backbone interact. energy: -0.191 local terms energy: -268.831952 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -59.040 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -75.878 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -933.752391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.752391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.352391 (E_RNA) where: Base-Base interactions energy: -542.750 where: short stacking energy: -234.281 Base-Backbone interact. energy: 3.051 local terms energy: -271.653817 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -60.032 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -66.603 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -812.413869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.413869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.013869 (E_RNA) where: Base-Base interactions energy: -462.718 where: short stacking energy: -202.836 Base-Backbone interact. energy: -0.913 local terms energy: -226.382981 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -55.595 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -813.404128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.404128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.804128 (E_RNA) where: Base-Base interactions energy: -479.403 where: short stacking energy: -176.337 Base-Backbone interact. energy: 5.681 local terms energy: -219.081416 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -761.183096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.183096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.383096 (E_RNA) where: Base-Base interactions energy: -416.935 where: short stacking energy: -192.159 Base-Backbone interact. energy: -0.373 local terms energy: -225.075935 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -59.849 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -733.147236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.147236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.547236 (E_RNA) where: Base-Base interactions energy: -385.583 where: short stacking energy: -177.487 Base-Backbone interact. energy: 1.014 local terms energy: -227.978164 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -718.959579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.959579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.759579 (E_RNA) where: Base-Base interactions energy: -405.121 where: short stacking energy: -181.004 Base-Backbone interact. energy: -0.503 local terms energy: -198.134924 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1095.678350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.678350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.078350 (E_RNA) where: Base-Base interactions energy: -666.930 where: short stacking energy: -289.802 Base-Backbone interact. energy: 0.737 local terms energy: -308.885113 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -61.818 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -43.977 tors. eta vs tors. theta energy: -85.795 Dist. restrs. and SS energy: -120.600 (S_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: 314 Temperature: 0.950000 Total energy: -1037.687387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.687387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.087387 (E_RNA) where: Base-Base interactions energy: -641.430 where: short stacking energy: -294.101 Base-Backbone interact. energy: -0.946 local terms energy: -292.711350 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -68.477 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -83.175 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -988.731590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.731590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.131590 (E_RNA) where: Base-Base interactions energy: -602.472 where: short stacking energy: -254.380 Base-Backbone interact. energy: -1.610 local terms energy: -264.049232 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -59.141 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -58.720 Dist. restrs. and SS energy: -120.600 (S_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: 314 Temperature: 1.050000 Total energy: -950.078673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.078673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.078673 (E_RNA) where: Base-Base interactions energy: -550.941 where: short stacking energy: -241.142 Base-Backbone interact. energy: -1.660 local terms energy: -280.477637 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -43.036 tors. eta vs tors. theta energy: -69.553 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -950.695769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.695769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.095769 (E_RNA) where: Base-Base interactions energy: -552.003 where: short stacking energy: -242.082 Base-Backbone interact. energy: -2.267 local terms energy: -275.825145 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -60.540 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -70.454 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -777.006356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.006356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.606356 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -212.282 Base-Backbone interact. energy: -1.600 local terms energy: -223.413132 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -792.458386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.458386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.058386 (E_RNA) where: Base-Base interactions energy: -457.295 where: short stacking energy: -190.173 Base-Backbone interact. energy: 0.855 local terms energy: -213.618480 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -735.957367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.957367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.157367 (E_RNA) where: Base-Base interactions energy: -411.481 where: short stacking energy: -200.805 Base-Backbone interact. energy: 0.416 local terms energy: -206.092466 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: -118.800 (S_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: 314 Temperature: 1.300000 Total energy: -725.921381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.921381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.321381 (E_RNA) where: Base-Base interactions energy: -407.085 where: short stacking energy: -175.197 Base-Backbone interact. energy: -0.462 local terms energy: -197.774619 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -706.601254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.601254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.801254 (E_RNA) where: Base-Base interactions energy: -390.149 where: short stacking energy: -183.350 Base-Backbone interact. energy: 0.602 local terms energy: -198.254036 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1094.645155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.645155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.245155 (E_RNA) where: Base-Base interactions energy: -666.015 where: short stacking energy: -296.485 Base-Backbone interact. energy: -2.927 local terms energy: -303.303203 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -61.706 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -47.291 tors. eta vs tors. theta energy: -79.621 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1051.332307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.332307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.132307 (E_RNA) where: Base-Base interactions energy: -646.428 where: short stacking energy: -279.947 Base-Backbone interact. energy: -0.555 local terms energy: -298.149534 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -61.787 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -85.346 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -984.320228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.320228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.920228 (E_RNA) where: Base-Base interactions energy: -606.156 where: short stacking energy: -261.317 Base-Backbone interact. energy: -0.406 local terms energy: -255.358789 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -69.643 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -952.213556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.213556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.813556 (E_RNA) where: Base-Base interactions energy: -565.850 where: short stacking energy: -260.777 Base-Backbone interact. energy: 5.551 local terms energy: -269.514329 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -59.079 flat angles P-C4'-P energy: -44.448 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -955.799998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.799998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.999998 (E_RNA) where: Base-Base interactions energy: -579.956 where: short stacking energy: -271.470 Base-Backbone interact. energy: -0.790 local terms energy: -256.254305 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -70.085 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -844.009272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.009272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.409272 (E_RNA) where: Base-Base interactions energy: -483.591 where: short stacking energy: -230.550 Base-Backbone interact. energy: 7.925 local terms energy: -247.743278 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -45.170 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -771.202935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.202935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.802935 (E_RNA) where: Base-Base interactions energy: -436.235 where: short stacking energy: -192.057 Base-Backbone interact. energy: -0.031 local terms energy: -212.537159 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -752.772216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.772216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.972216 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -185.843 Base-Backbone interact. energy: -0.573 local terms energy: -214.026105 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -698.513710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.513710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.113710 (E_RNA) where: Base-Base interactions energy: -366.971 where: short stacking energy: -160.635 Base-Backbone interact. energy: -1.362 local terms energy: -207.780285 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -703.078001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.078001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.278001 (E_RNA) where: Base-Base interactions energy: -406.725 where: short stacking energy: -188.444 Base-Backbone interact. energy: -0.628 local terms energy: -185.924542 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1100.927201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.927201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.527201 (E_RNA) where: Base-Base interactions energy: -686.867 where: short stacking energy: -307.793 Base-Backbone interact. energy: -3.492 local terms energy: -288.168623 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -60.671 flat angles P-C4'-P energy: -43.625 tors. eta vs tors. theta energy: -81.972 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1047.823648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.823648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.623648 (E_RNA) where: Base-Base interactions energy: -656.621 where: short stacking energy: -291.968 Base-Backbone interact. energy: -1.854 local terms energy: -283.148324 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -92.134 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -976.769237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.769237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.969237 (E_RNA) where: Base-Base interactions energy: -590.850 where: short stacking energy: -265.221 Base-Backbone interact. energy: -1.234 local terms energy: -265.885319 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -73.632 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -972.041289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.041289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.641289 (E_RNA) where: Base-Base interactions energy: -586.366 where: short stacking energy: -265.528 Base-Backbone interact. energy: -1.259 local terms energy: -262.015693 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -60.444 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -66.458 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -928.842909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.842909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.042909 (E_RNA) where: Base-Base interactions energy: -545.258 where: short stacking energy: -260.249 Base-Backbone interact. energy: -0.501 local terms energy: -264.283764 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -58.814 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -65.805 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -846.552009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.552009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.752009 (E_RNA) where: Base-Base interactions energy: -470.902 where: short stacking energy: -215.366 Base-Backbone interact. energy: -1.419 local terms energy: -255.431079 where: bonds (distance) C4'-P energy: -56.947 bonds (distance) P-C4' energy: -59.244 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: -118.800 (S_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: 316 Temperature: 1.200000 Total energy: -747.966710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.966710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.566710 (E_RNA) where: Base-Base interactions energy: -419.664 where: short stacking energy: -193.319 Base-Backbone interact. energy: -0.341 local terms energy: -205.561582 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -733.787008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.787008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.187008 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -180.549 Base-Backbone interact. energy: -0.873 local terms energy: -199.665016 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -737.456178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.456178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.456178 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -189.512 Base-Backbone interact. energy: -0.425 local terms energy: -210.701249 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -677.012777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.012777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.212777 (E_RNA) where: Base-Base interactions energy: -371.704 where: short stacking energy: -148.084 Base-Backbone interact. energy: 0.709 local terms energy: -187.218349 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1124.253969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.253969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.853969 (E_RNA) where: Base-Base interactions energy: -693.323 where: short stacking energy: -297.270 Base-Backbone interact. energy: -2.627 local terms energy: -305.903264 where: bonds (distance) C4'-P energy: -54.249 bonds (distance) P-C4' energy: -64.109 flat angles C4'-P-C4' energy: -62.425 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -88.902 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1044.975886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.975886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.575886 (E_RNA) where: Base-Base interactions energy: -653.844 where: short stacking energy: -273.464 Base-Backbone interact. energy: -2.625 local terms energy: -284.106281 where: bonds (distance) C4'-P energy: -55.935 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -79.783 Dist. restrs. and SS energy: -104.400 (S_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: 317 Temperature: 1.000000 Total energy: -967.491814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.491814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.091814 (E_RNA) where: Base-Base interactions energy: -564.728 where: short stacking energy: -246.859 Base-Backbone interact. energy: -1.007 local terms energy: -279.356548 where: bonds (distance) C4'-P energy: -55.833 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -62.019 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -72.974 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -966.537061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.537061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.137061 (E_RNA) where: Base-Base interactions energy: -590.318 where: short stacking energy: -253.250 Base-Backbone interact. energy: -1.206 local terms energy: -252.612822 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -923.153211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.153211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.553211 (E_RNA) where: Base-Base interactions energy: -551.018 where: short stacking energy: -257.317 Base-Backbone interact. energy: -0.781 local terms energy: -250.754271 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -835.650588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.650588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.050588 (E_RNA) where: Base-Base interactions energy: -480.702 where: short stacking energy: -214.737 Base-Backbone interact. energy: -0.267 local terms energy: -234.080978 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -59.845 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -747.115715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.115715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.315715 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -195.379 Base-Backbone interact. energy: 0.771 local terms energy: -217.515297 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -728.811194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.811194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.211194 (E_RNA) where: Base-Base interactions energy: -412.124 where: short stacking energy: -190.026 Base-Backbone interact. energy: -0.200 local terms energy: -195.887539 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -734.626763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.626763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.226763 (E_RNA) where: Base-Base interactions energy: -394.971 where: short stacking energy: -178.706 Base-Backbone interact. energy: 1.369 local terms energy: -218.625170 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -690.224621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.224621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.424621 (E_RNA) where: Base-Base interactions energy: -387.020 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.368 local terms energy: -184.036829 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1092.222877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.222877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.822877 (E_RNA) where: Base-Base interactions energy: -670.116 where: short stacking energy: -282.497 Base-Backbone interact. energy: -0.407 local terms energy: -299.300207 where: bonds (distance) C4'-P energy: -62.257 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -64.690 flat angles P-C4'-P energy: -48.899 tors. eta vs tors. theta energy: -71.781 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1045.518491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.518491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.318491 (E_RNA) where: Base-Base interactions energy: -658.463 where: short stacking energy: -307.837 Base-Backbone interact. energy: -0.074 local terms energy: -280.781451 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -87.761 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -960.886164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.886164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.286164 (E_RNA) where: Base-Base interactions energy: -581.488 where: short stacking energy: -253.294 Base-Backbone interact. energy: -1.363 local terms energy: -257.435764 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -64.443 Dist. restrs. and SS energy: -120.600 (S_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: 318 Temperature: 1.050000 Total energy: -975.914411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.914411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.514411 (E_RNA) where: Base-Base interactions energy: -590.920 where: short stacking energy: -257.956 Base-Backbone interact. energy: -2.986 local terms energy: -259.609135 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -65.694 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -926.982699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.982699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.182699 (E_RNA) where: Base-Base interactions energy: -556.747 where: short stacking energy: -240.439 Base-Backbone interact. energy: -2.248 local terms energy: -249.188377 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -65.795 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -817.510982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.510982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.110982 (E_RNA) where: Base-Base interactions energy: -468.734 where: short stacking energy: -203.113 Base-Backbone interact. energy: -2.623 local terms energy: -223.753589 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -758.140022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.140022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.540022 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -196.966 Base-Backbone interact. energy: -0.815 local terms energy: -213.429134 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -735.057989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.057989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.257989 (E_RNA) where: Base-Base interactions energy: -411.900 where: short stacking energy: -196.034 Base-Backbone interact. energy: -1.506 local terms energy: -202.852204 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: -118.800 (S_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: 318 Temperature: 1.300000 Total energy: -708.236081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.236081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.436081 (E_RNA) where: Base-Base interactions energy: -371.240 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.942 local terms energy: -217.253721 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -709.908010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.908010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.108010 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -165.343 Base-Backbone interact. energy: 1.472 local terms energy: -207.675667 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -53.902 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1087.682784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.682784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.282784 (E_RNA) where: Base-Base interactions energy: -674.834 where: short stacking energy: -304.200 Base-Backbone interact. energy: -3.363 local terms energy: -287.084984 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -44.224 tors. eta vs tors. theta energy: -86.994 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1056.935792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.935792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.335792 (E_RNA) where: Base-Base interactions energy: -672.293 where: short stacking energy: -300.992 Base-Backbone interact. energy: 0.284 local terms energy: -282.327160 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -87.050 Dist. restrs. and SS energy: -102.600 (S_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: 319 Temperature: 1.000000 Total energy: -954.424891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.424891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.024891 (E_RNA) where: Base-Base interactions energy: -581.234 where: short stacking energy: -275.407 Base-Backbone interact. energy: -0.530 local terms energy: -250.261341 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -67.404 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -978.484106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.484106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.884106 (E_RNA) where: Base-Base interactions energy: -604.475 where: short stacking energy: -261.427 Base-Backbone interact. energy: -0.896 local terms energy: -252.513135 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -63.233 Dist. restrs. and SS energy: -120.600 (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: 319 Temperature: 1.100000 Total energy: -925.145227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.145227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.545227 (E_RNA) where: Base-Base interactions energy: -554.427 where: short stacking energy: -255.184 Base-Backbone interact. energy: -1.125 local terms energy: -248.993080 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -65.527 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -762.159551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.159551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.759551 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -196.104 Base-Backbone interact. energy: -1.369 local terms energy: -217.190745 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -792.176037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.176037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.176037 (E_RNA) where: Base-Base interactions energy: -448.529 where: short stacking energy: -198.942 Base-Backbone interact. energy: -0.784 local terms energy: -225.863002 where: bonds (distance) C4'-P energy: -59.046 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -728.249928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.249928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.649928 (E_RNA) where: Base-Base interactions energy: -399.236 where: short stacking energy: -172.735 Base-Backbone interact. energy: 0.406 local terms energy: -208.819888 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -712.471934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.471934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671934 (E_RNA) where: Base-Base interactions energy: -396.246 where: short stacking energy: -179.022 Base-Backbone interact. energy: -1.639 local terms energy: -195.787630 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -684.750390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.750390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.150390 (E_RNA) where: Base-Base interactions energy: -390.890 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.212 local terms energy: -173.047485 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1096.316273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.316273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.916273 (E_RNA) where: Base-Base interactions energy: -671.195 where: short stacking energy: -304.979 Base-Backbone interact. energy: -1.243 local terms energy: -301.478626 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -59.406 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -87.076 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1071.999538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.999538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.799538 (E_RNA) where: Base-Base interactions energy: -660.048 where: short stacking energy: -300.456 Base-Backbone interact. energy: 0.207 local terms energy: -305.958573 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -58.552 flat angles C4'-P-C4' energy: -58.247 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -89.878 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -986.876275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.876275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.476275 (E_RNA) where: Base-Base interactions energy: -588.084 where: short stacking energy: -261.234 Base-Backbone interact. energy: -1.959 local terms energy: -274.433017 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -67.274 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -945.347796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.347796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.747796 (E_RNA) where: Base-Base interactions energy: -568.817 where: short stacking energy: -256.786 Base-Backbone interact. energy: 1.194 local terms energy: -257.124737 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -64.395 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -65.919 Dist. restrs. and SS energy: -120.600 (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: 320 Temperature: 1.100000 Total energy: -955.270181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.270181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.670181 (E_RNA) where: Base-Base interactions energy: -565.827 where: short stacking energy: -255.869 Base-Backbone interact. energy: 1.888 local terms energy: -270.730957 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -58.771 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -69.010 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -767.658153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.658153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.058153 (E_RNA) where: Base-Base interactions energy: -424.579 where: short stacking energy: -194.718 Base-Backbone interact. energy: -1.871 local terms energy: -220.607820 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -768.377269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.377269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.577269 (E_RNA) where: Base-Base interactions energy: -424.740 where: short stacking energy: -212.868 Base-Backbone interact. energy: 4.451 local terms energy: -229.288333 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -782.536354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.536354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.336354 (E_RNA) where: Base-Base interactions energy: -453.705 where: short stacking energy: -187.355 Base-Backbone interact. energy: 0.309 local terms energy: -213.940682 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -702.158708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.158708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.358708 (E_RNA) where: Base-Base interactions energy: -388.942 where: short stacking energy: -183.062 Base-Backbone interact. energy: -0.011 local terms energy: -194.405949 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -687.554271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.554271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.754271 (E_RNA) where: Base-Base interactions energy: -389.748 where: short stacking energy: -174.937 Base-Backbone interact. energy: -0.152 local terms energy: -178.853763 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1106.243419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.243419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.843419 (E_RNA) where: Base-Base interactions energy: -687.997 where: short stacking energy: -291.806 Base-Backbone interact. energy: -0.659 local terms energy: -295.187331 where: bonds (distance) C4'-P energy: -56.300 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -64.171 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -86.405 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1055.917474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.917474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.517474 (E_RNA) where: Base-Base interactions energy: -646.969 where: short stacking energy: -317.136 Base-Backbone interact. energy: -0.804 local terms energy: -303.744719 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -59.219 flat angles P-C4'-P energy: -44.796 tors. eta vs tors. theta energy: -96.130 Dist. restrs. and SS energy: -104.400 (S_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: 321 Temperature: 1.000000 Total energy: -978.329670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.329670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.729670 (E_RNA) where: Base-Base interactions energy: -591.483 where: short stacking energy: -276.224 Base-Backbone interact. energy: 1.297 local terms energy: -267.543889 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -67.003 Dist. restrs. and SS energy: -120.600 (S_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: 321 Temperature: 1.050000 Total energy: -947.125926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.125926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.525926 (E_RNA) where: Base-Base interactions energy: -566.611 where: short stacking energy: -232.336 Base-Backbone interact. energy: -0.722 local terms energy: -259.192530 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -62.649 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -957.459563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.459563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.659563 (E_RNA) where: Base-Base interactions energy: -562.548 where: short stacking energy: -264.641 Base-Backbone interact. energy: -1.343 local terms energy: -274.768443 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -79.181 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -773.250612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.250612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.650612 (E_RNA) where: Base-Base interactions energy: -435.524 where: short stacking energy: -194.764 Base-Backbone interact. energy: -2.414 local terms energy: -214.712795 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -767.195921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.195921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.595921 (E_RNA) where: Base-Base interactions energy: -411.458 where: short stacking energy: -179.302 Base-Backbone interact. energy: -1.268 local terms energy: -233.869721 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -759.405987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.405987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.005987 (E_RNA) where: Base-Base interactions energy: -443.008 where: short stacking energy: -193.623 Base-Backbone interact. energy: -1.187 local terms energy: -201.810523 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -724.759215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.759215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.959215 (E_RNA) where: Base-Base interactions energy: -399.298 where: short stacking energy: -179.335 Base-Backbone interact. energy: -0.205 local terms energy: -215.455774 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -64.371 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: -109.800 (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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -721.468862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.468862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.868862 (E_RNA) where: Base-Base interactions energy: -406.652 where: short stacking energy: -169.285 Base-Backbone interact. energy: -1.156 local terms energy: -193.061072 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1095.850619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.850619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.450619 (E_RNA) where: Base-Base interactions energy: -673.586 where: short stacking energy: -304.351 Base-Backbone interact. energy: -0.915 local terms energy: -298.948966 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -59.705 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -86.645 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1023.853125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.853125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.253125 (E_RNA) where: Base-Base interactions energy: -642.080 where: short stacking energy: -289.853 Base-Backbone interact. energy: -0.691 local terms energy: -278.482440 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -46.930 tors. eta vs tors. theta energy: -77.615 Dist. restrs. and SS energy: -102.600 (S_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: 322 Temperature: 1.000000 Total energy: -977.129606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.129606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.729606 (E_RNA) where: Base-Base interactions energy: -578.664 where: short stacking energy: -251.896 Base-Backbone interact. energy: -2.351 local terms energy: -273.715156 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -71.305 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -964.302114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.302114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.902114 (E_RNA) where: Base-Base interactions energy: -575.651 where: short stacking energy: -265.315 Base-Backbone interact. energy: 1.287 local terms energy: -267.537590 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -58.877 flat angles C4'-P-C4' energy: -61.877 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -69.563 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -944.691700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.691700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.291700 (E_RNA) where: Base-Base interactions energy: -561.842 where: short stacking energy: -263.349 Base-Backbone interact. energy: -1.616 local terms energy: -258.833570 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -69.603 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -778.671578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.671578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.671578 (E_RNA) where: Base-Base interactions energy: -442.719 where: short stacking energy: -217.071 Base-Backbone interact. energy: -0.655 local terms energy: -218.297230 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -60.903 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: -117.000 (S_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: 322 Temperature: 1.200000 Total energy: -765.954698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.954698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.954698 (E_RNA) where: Base-Base interactions energy: -437.726 where: short stacking energy: -193.192 Base-Backbone interact. energy: -1.719 local terms energy: -209.509825 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -705.837133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.837133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.437133 (E_RNA) where: Base-Base interactions energy: -383.388 where: short stacking energy: -175.380 Base-Backbone interact. energy: -0.454 local terms energy: -199.594628 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -700.301476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.301476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.701476 (E_RNA) where: Base-Base interactions energy: -382.840 where: short stacking energy: -187.639 Base-Backbone interact. energy: -0.629 local terms energy: -205.232869 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -706.277464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.277464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.277464 (E_RNA) where: Base-Base interactions energy: -390.452 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.997 local terms energy: -197.828717 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1096.124240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.124240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.724240 (E_RNA) where: Base-Base interactions energy: -675.948 where: short stacking energy: -293.873 Base-Backbone interact. energy: -1.970 local terms energy: -295.806782 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -47.341 tors. eta vs tors. theta energy: -83.824 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1034.065539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.065539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.465539 (E_RNA) where: Base-Base interactions energy: -639.517 where: short stacking energy: -288.532 Base-Backbone interact. energy: -0.849 local terms energy: -291.099301 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -82.378 Dist. restrs. and SS energy: -102.600 (S_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: 323 Temperature: 1.000000 Total energy: -983.339323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.339323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.939323 (E_RNA) where: Base-Base interactions energy: -583.400 where: short stacking energy: -268.291 Base-Backbone interact. energy: 1.136 local terms energy: -278.675880 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -63.204 flat angles P-C4'-P energy: -44.076 tors. eta vs tors. theta energy: -72.986 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -950.120609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.120609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.720609 (E_RNA) where: Base-Base interactions energy: -592.582 where: short stacking energy: -259.256 Base-Backbone interact. energy: -1.874 local terms energy: -233.264567 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -58.700 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -932.754275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.754275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.954275 (E_RNA) where: Base-Base interactions energy: -572.308 where: short stacking energy: -258.889 Base-Backbone interact. energy: 1.232 local terms energy: -242.878449 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -63.537 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -803.823254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.823254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.623254 (E_RNA) where: Base-Base interactions energy: -458.163 where: short stacking energy: -204.937 Base-Backbone interact. energy: 1.143 local terms energy: -231.602664 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -764.141812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.141812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.541812 (E_RNA) where: Base-Base interactions energy: -427.161 where: short stacking energy: -184.016 Base-Backbone interact. energy: -1.995 local terms energy: -214.385644 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -723.987930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.987930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.987930 (E_RNA) where: Base-Base interactions energy: -399.313 where: short stacking energy: -177.959 Base-Backbone interact. energy: -0.630 local terms energy: -207.044748 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -725.881890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.881890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.681890 (E_RNA) where: Base-Base interactions energy: -415.815 where: short stacking energy: -179.281 Base-Backbone interact. energy: -2.071 local terms energy: -192.796283 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: -115.200 (S_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: 323 Temperature: 1.350000 Total energy: -695.141625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.141625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.541625 (E_RNA) where: Base-Base interactions energy: -381.434 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.591 local terms energy: -192.516719 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1058.899836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.899836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.699836 (E_RNA) where: Base-Base interactions energy: -645.967 where: short stacking energy: -304.545 Base-Backbone interact. energy: -0.942 local terms energy: -305.790973 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -65.475 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -87.331 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1079.928805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.928805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.528805 (E_RNA) where: Base-Base interactions energy: -669.422 where: short stacking energy: -297.322 Base-Backbone interact. energy: -2.077 local terms energy: -286.030332 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -84.560 Dist. restrs. and SS energy: -122.400 (S_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: 324 Temperature: 1.000000 Total energy: -971.655698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.655698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.255698 (E_RNA) where: Base-Base interactions energy: -584.520 where: short stacking energy: -270.043 Base-Backbone interact. energy: -0.950 local terms energy: -263.786440 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -55.308 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -73.311 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -942.155772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.155772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.355772 (E_RNA) where: Base-Base interactions energy: -580.866 where: short stacking energy: -250.196 Base-Backbone interact. energy: -1.233 local terms energy: -241.257318 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: -118.800 (S_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: -930.789680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.789680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.189680 (E_RNA) where: Base-Base interactions energy: -553.540 where: short stacking energy: -251.890 Base-Backbone interact. energy: -0.410 local terms energy: -256.240528 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -63.086 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -61.244 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -827.337360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.337360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.737360 (E_RNA) where: Base-Base interactions energy: -474.867 where: short stacking energy: -211.024 Base-Backbone interact. energy: 1.685 local terms energy: -233.555849 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -725.809445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.809445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.609445 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -174.676 Base-Backbone interact. energy: 1.169 local terms energy: -219.889648 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: -115.200 (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: 324 Temperature: 1.250000 Total energy: -770.804257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.804257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.204257 (E_RNA) where: Base-Base interactions energy: -437.957 where: short stacking energy: -203.156 Base-Backbone interact. energy: -0.751 local terms energy: -211.495582 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -739.335683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.335683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.735683 (E_RNA) where: Base-Base interactions energy: -392.291 where: short stacking energy: -173.681 Base-Backbone interact. energy: 2.121 local terms energy: -228.566312 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -713.171457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.171457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.571457 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -188.285 Base-Backbone interact. energy: -0.544 local terms energy: -182.579999 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1051.223387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.223387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.623387 (E_RNA) where: Base-Base interactions energy: -651.290 where: short stacking energy: -304.734 Base-Backbone interact. energy: -1.684 local terms energy: -295.649191 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -87.219 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1088.494085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.494085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.094085 (E_RNA) where: Base-Base interactions energy: -661.703 where: short stacking energy: -291.390 Base-Backbone interact. energy: -2.822 local terms energy: -301.569413 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -57.419 flat angles C4'-P-C4' energy: -62.300 flat angles P-C4'-P energy: -48.750 tors. eta vs tors. theta energy: -85.416 Dist. restrs. and SS energy: -122.400 (S_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: 325 Temperature: 1.000000 Total energy: -962.536614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.536614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.936614 (E_RNA) where: Base-Base interactions energy: -574.331 where: short stacking energy: -265.894 Base-Backbone interact. energy: -0.987 local terms energy: -266.618050 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -67.414 Dist. restrs. and SS energy: -120.600 (S_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: 325 Temperature: 1.050000 Total energy: -939.494268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.494268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.094268 (E_RNA) where: Base-Base interactions energy: -564.201 where: short stacking energy: -242.822 Base-Backbone interact. energy: -1.594 local terms energy: -251.299910 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -48.252 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -934.151014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.151014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.151014 (E_RNA) where: Base-Base interactions energy: -554.407 where: short stacking energy: -243.701 Base-Backbone interact. energy: 0.734 local terms energy: -263.477093 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -63.001 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -64.340 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -841.755670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.755670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.155670 (E_RNA) where: Base-Base interactions energy: -477.064 where: short stacking energy: -196.152 Base-Backbone interact. energy: -1.753 local terms energy: -242.338405 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -61.077 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -739.836550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.836550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.236550 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -191.201 Base-Backbone interact. energy: 0.642 local terms energy: -209.049507 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -742.245049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.245049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.445049 (E_RNA) where: Base-Base interactions energy: -407.481 where: short stacking energy: -189.165 Base-Backbone interact. energy: -1.151 local terms energy: -214.813178 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: -118.800 (S_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: 325 Temperature: 1.300000 Total energy: -711.945990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.945990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.945990 (E_RNA) where: Base-Base interactions energy: -386.605 where: short stacking energy: -166.300 Base-Backbone interact. energy: -1.578 local terms energy: -206.763202 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -703.251693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.251693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.251693 (E_RNA) where: Base-Base interactions energy: -379.987 where: short stacking energy: -167.617 Base-Backbone interact. energy: -0.502 local terms energy: -205.761762 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1113.581304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.581304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.981304 (E_RNA) where: Base-Base interactions energy: -693.633 where: short stacking energy: -303.021 Base-Backbone interact. energy: -2.203 local terms energy: -297.144569 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -62.878 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -83.960 Dist. restrs. and SS energy: -120.600 (S_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: 326 Temperature: 0.950000 Total energy: -1033.455639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.455639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.855639 (E_RNA) where: Base-Base interactions energy: -638.616 where: short stacking energy: -293.144 Base-Backbone interact. energy: -0.828 local terms energy: -291.410773 where: bonds (distance) C4'-P energy: -55.240 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -85.275 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -968.377404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.377404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.977404 (E_RNA) where: Base-Base interactions energy: -571.746 where: short stacking energy: -261.909 Base-Backbone interact. energy: -2.120 local terms energy: -272.110978 where: bonds (distance) C4'-P energy: -58.432 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -63.839 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -70.563 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -937.748356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.748356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.348356 (E_RNA) where: Base-Base interactions energy: -551.192 where: short stacking energy: -233.433 Base-Backbone interact. energy: -1.167 local terms energy: -262.989563 where: bonds (distance) C4'-P energy: -54.031 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -55.051 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -937.253723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.253723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.453723 (E_RNA) where: Base-Base interactions energy: -552.584 where: short stacking energy: -238.598 Base-Backbone interact. energy: -1.305 local terms energy: -264.564241 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -69.142 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -827.840410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.840410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.440410 (E_RNA) where: Base-Base interactions energy: -477.638 where: short stacking energy: -206.197 Base-Backbone interact. energy: 0.835 local terms energy: -228.636892 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -753.699003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.699003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.299003 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -186.572 Base-Backbone interact. energy: 0.069 local terms energy: -214.797641 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -746.865332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.865332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.065332 (E_RNA) where: Base-Base interactions energy: -407.504 where: short stacking energy: -195.841 Base-Backbone interact. energy: -1.531 local terms energy: -219.030770 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -708.952202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.952202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.152202 (E_RNA) where: Base-Base interactions energy: -382.680 where: short stacking energy: -162.373 Base-Backbone interact. energy: 3.363 local terms energy: -210.835250 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -697.787300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.787300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187300 (E_RNA) where: Base-Base interactions energy: -382.396 where: short stacking energy: -158.189 Base-Backbone interact. energy: 1.603 local terms energy: -196.394068 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1110.148814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.148814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.748814 (E_RNA) where: Base-Base interactions energy: -685.072 where: short stacking energy: -307.416 Base-Backbone interact. energy: -2.653 local terms energy: -300.023112 where: bonds (distance) C4'-P energy: -54.088 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -65.339 flat angles P-C4'-P energy: -46.280 tors. eta vs tors. theta energy: -85.651 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1051.468732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.468732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.068732 (E_RNA) where: Base-Base interactions energy: -648.015 where: short stacking energy: -302.889 Base-Backbone interact. energy: -3.870 local terms energy: -295.183267 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -63.555 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -86.191 Dist. restrs. and SS energy: -104.400 (S_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: 327 Temperature: 1.000000 Total energy: -984.641057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.641057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.241057 (E_RNA) where: Base-Base interactions energy: -590.922 where: short stacking energy: -274.712 Base-Backbone interact. energy: -1.690 local terms energy: -269.628765 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -73.654 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -968.103026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.103026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.103026 (E_RNA) where: Base-Base interactions energy: -574.592 where: short stacking energy: -274.695 Base-Backbone interact. energy: -3.116 local terms energy: -273.395519 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -67.030 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -68.875 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -934.949617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.949617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.349617 (E_RNA) where: Base-Base interactions energy: -543.964 where: short stacking energy: -250.502 Base-Backbone interact. energy: -2.444 local terms energy: -267.941846 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -63.898 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -66.633 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -830.260925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.260925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.660925 (E_RNA) where: Base-Base interactions energy: -460.295 where: short stacking energy: -199.056 Base-Backbone interact. energy: -0.905 local terms energy: -248.460800 where: bonds (distance) C4'-P energy: -56.381 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -761.479224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.479224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.879224 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -190.448 Base-Backbone interact. energy: -0.900 local terms energy: -217.740094 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -720.581379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.581379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.181379 (E_RNA) where: Base-Base interactions energy: -395.546 where: short stacking energy: -186.869 Base-Backbone interact. energy: -1.846 local terms energy: -209.788983 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -722.058738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.058738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.258738 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -191.349 Base-Backbone interact. energy: 1.162 local terms energy: -183.794958 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -694.313718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.313718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.713718 (E_RNA) where: Base-Base interactions energy: -380.453 where: short stacking energy: -167.242 Base-Backbone interact. energy: 0.924 local terms energy: -203.185174 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: -111.600 (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: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1082.498350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.498350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.898350 (E_RNA) where: Base-Base interactions energy: -670.762 where: short stacking energy: -312.829 Base-Backbone interact. energy: -0.155 local terms energy: -308.980593 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -65.518 flat angles P-C4'-P energy: -49.194 tors. eta vs tors. theta energy: -91.002 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1077.493607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.493607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.093607 (E_RNA) where: Base-Base interactions energy: -670.441 where: short stacking energy: -295.357 Base-Backbone interact. energy: -1.680 local terms energy: -282.972189 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -59.934 flat angles P-C4'-P energy: -44.873 tors. eta vs tors. theta energy: -81.374 Dist. restrs. and SS energy: -122.400 (S_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: 328 Temperature: 1.000000 Total energy: -997.388714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.388714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.988714 (E_RNA) where: Base-Base interactions energy: -587.432 where: short stacking energy: -284.284 Base-Backbone interact. energy: -1.340 local terms energy: -286.216092 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -62.448 flat angles P-C4'-P energy: -44.679 tors. eta vs tors. theta energy: -73.012 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -955.754947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.754947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.354947 (E_RNA) where: Base-Base interactions energy: -571.737 where: short stacking energy: -273.592 Base-Backbone interact. energy: -2.728 local terms energy: -258.890849 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -45.474 tors. eta vs tors. theta energy: -64.587 Dist. restrs. and SS energy: -122.400 (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: 328 Temperature: 1.100000 Total energy: -937.495650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.495650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.895650 (E_RNA) where: Base-Base interactions energy: -561.417 where: short stacking energy: -249.330 Base-Backbone interact. energy: -1.522 local terms energy: -253.956111 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -60.180 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -832.943474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.943474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.543474 (E_RNA) where: Base-Base interactions energy: -473.525 where: short stacking energy: -209.787 Base-Backbone interact. energy: -2.540 local terms energy: -234.478351 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -784.654479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.654479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.054479 (E_RNA) where: Base-Base interactions energy: -423.808 where: short stacking energy: -200.723 Base-Backbone interact. energy: -2.115 local terms energy: -238.131399 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -756.241194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.241194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.441194 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -197.942 Base-Backbone interact. energy: -0.426 local terms energy: -212.847174 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: -118.800 (S_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: 328 Temperature: 1.300000 Total energy: -711.504970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.504970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.104970 (E_RNA) where: Base-Base interactions energy: -381.615 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.018 local terms energy: -207.472761 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -700.415828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.415828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.015828 (E_RNA) where: Base-Base interactions energy: -378.771 where: short stacking energy: -178.726 Base-Backbone interact. energy: -1.582 local terms energy: -197.663214 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1079.657856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.657856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.457856 (E_RNA) where: Base-Base interactions energy: -656.396 where: short stacking energy: -312.353 Base-Backbone interact. energy: -0.344 local terms energy: -316.718677 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -63.743 flat angles P-C4'-P energy: -49.403 tors. eta vs tors. theta energy: -95.335 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1094.693824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.693824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.693824 (E_RNA) where: Base-Base interactions energy: -668.797 where: short stacking energy: -289.122 Base-Backbone interact. energy: -1.211 local terms energy: -307.685300 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -63.719 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -45.559 tors. eta vs tors. theta energy: -83.558 Dist. restrs. and SS energy: -117.000 (S_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: 329 Temperature: 1.000000 Total energy: -981.005981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.005981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.605981 (E_RNA) where: Base-Base interactions energy: -595.294 where: short stacking energy: -256.847 Base-Backbone interact. energy: -0.813 local terms energy: -262.499672 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -61.385 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -940.837966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.837966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.237966 (E_RNA) where: Base-Base interactions energy: -565.268 where: short stacking energy: -241.492 Base-Backbone interact. energy: -0.329 local terms energy: -254.641647 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -58.843 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -65.584 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -946.785319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.785319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.385319 (E_RNA) where: Base-Base interactions energy: -573.537 where: short stacking energy: -245.131 Base-Backbone interact. energy: -1.835 local terms energy: -249.012968 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -57.715 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -61.211 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -839.813677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.813677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.413677 (E_RNA) where: Base-Base interactions energy: -477.761 where: short stacking energy: -214.906 Base-Backbone interact. energy: -1.574 local terms energy: -238.078217 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -57.936 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -764.469361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.469361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.869361 (E_RNA) where: Base-Base interactions energy: -432.995 where: short stacking energy: -203.702 Base-Backbone interact. energy: 0.081 local terms energy: -210.955502 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -741.570809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.570809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.570809 (E_RNA) where: Base-Base interactions energy: -428.904 where: short stacking energy: -201.370 Base-Backbone interact. energy: -1.225 local terms energy: -194.441476 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: -117.000 (S_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: 329 Temperature: 1.300000 Total energy: -733.204365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.204365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.804365 (E_RNA) where: Base-Base interactions energy: -411.159 where: short stacking energy: -177.712 Base-Backbone interact. energy: 0.287 local terms energy: -199.932453 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -683.486870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.486870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.086870 (E_RNA) where: Base-Base interactions energy: -368.049 where: short stacking energy: -144.968 Base-Backbone interact. energy: 0.949 local terms energy: -193.986849 where: bonds (distance) C4'-P energy: -55.995 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1076.688218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.688218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.488218 (E_RNA) where: Base-Base interactions energy: -662.830 where: short stacking energy: -305.736 Base-Backbone interact. energy: -1.669 local terms energy: -305.989075 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -93.982 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1097.657366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.657366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.257366 (E_RNA) where: Base-Base interactions energy: -684.862 where: short stacking energy: -299.711 Base-Backbone interact. energy: -2.220 local terms energy: -288.175312 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -60.683 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -85.282 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -976.994398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.994398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.994398 (E_RNA) where: Base-Base interactions energy: -601.597 where: short stacking energy: -274.835 Base-Backbone interact. energy: -1.933 local terms energy: -256.464530 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -65.667 Dist. restrs. and SS energy: -117.000 (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: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -953.956480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.956480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.556480 (E_RNA) where: Base-Base interactions energy: -562.965 where: short stacking energy: -255.911 Base-Backbone interact. energy: -0.786 local terms energy: -267.805080 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -74.665 Dist. restrs. and SS energy: -122.400 (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: 330 Temperature: 1.100000 Total energy: -944.568440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.568440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.168440 (E_RNA) where: Base-Base interactions energy: -571.196 where: short stacking energy: -241.604 Base-Backbone interact. energy: -0.659 local terms energy: -250.313051 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -43.133 tors. eta vs tors. theta energy: -64.026 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -842.734699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.734699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.134699 (E_RNA) where: Base-Base interactions energy: -491.150 where: short stacking energy: -215.729 Base-Backbone interact. energy: -1.447 local terms energy: -229.537585 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -756.545906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.545906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.145906 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -195.558 Base-Backbone interact. energy: 0.420 local terms energy: -220.567049 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -733.304156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.304156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.704156 (E_RNA) where: Base-Base interactions energy: -419.887 where: short stacking energy: -190.623 Base-Backbone interact. energy: 0.308 local terms energy: -193.125104 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: -120.600 (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: 330 Temperature: 1.300000 Total energy: -715.756012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.756012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.356012 (E_RNA) where: Base-Base interactions energy: -404.630 where: short stacking energy: -181.359 Base-Backbone interact. energy: -0.777 local terms energy: -196.948742 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -670.896769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.896769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.896769 (E_RNA) where: Base-Base interactions energy: -369.246 where: short stacking energy: -170.454 Base-Backbone interact. energy: 2.267 local terms energy: -186.917933 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1081.852605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.852605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.652605 (E_RNA) where: Base-Base interactions energy: -659.350 where: short stacking energy: -295.593 Base-Backbone interact. energy: -1.843 local terms energy: -314.459990 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -60.229 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -48.680 tors. eta vs tors. theta energy: -87.454 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1090.610565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.610565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.210565 (E_RNA) where: Base-Base interactions energy: -669.387 where: short stacking energy: -294.233 Base-Backbone interact. energy: -4.212 local terms energy: -294.612039 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -81.946 Dist. restrs. and SS energy: -122.400 (S_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: 331 Temperature: 1.000000 Total energy: -972.067452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.067452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.467452 (E_RNA) where: Base-Base interactions energy: -593.866 where: short stacking energy: -274.150 Base-Backbone interact. energy: -1.008 local terms energy: -256.593162 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -57.716 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -59.268 Dist. restrs. and SS energy: -120.600 (S_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: 331 Temperature: 1.050000 Total energy: -985.782941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.782941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.382941 (E_RNA) where: Base-Base interactions energy: -590.742 where: short stacking energy: -261.103 Base-Backbone interact. energy: -1.414 local terms energy: -271.227310 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -67.088 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -964.144421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.144421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.744421 (E_RNA) where: Base-Base interactions energy: -562.803 where: short stacking energy: -261.591 Base-Backbone interact. energy: -3.017 local terms energy: -275.924519 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -59.903 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -71.692 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -829.896309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.896309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.296309 (E_RNA) where: Base-Base interactions energy: -485.398 where: short stacking energy: -206.596 Base-Backbone interact. energy: 0.357 local terms energy: -224.255117 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -762.507703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.507703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.907703 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -195.929 Base-Backbone interact. energy: 2.069 local terms energy: -224.876964 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -745.519970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.519970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.519970 (E_RNA) where: Base-Base interactions energy: -402.903 where: short stacking energy: -184.600 Base-Backbone interact. energy: -0.841 local terms energy: -224.775626 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -701.556287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.556287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.556287 (E_RNA) where: Base-Base interactions energy: -380.517 where: short stacking energy: -159.422 Base-Backbone interact. energy: -1.768 local terms energy: -202.271186 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -681.988135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.988135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.588135 (E_RNA) where: Base-Base interactions energy: -362.020 where: short stacking energy: -153.133 Base-Backbone interact. energy: -1.769 local terms energy: -195.799272 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1115.523540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.523540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.123540 (E_RNA) where: Base-Base interactions energy: -695.551 where: short stacking energy: -296.704 Base-Backbone interact. energy: -1.940 local terms energy: -295.633155 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -63.962 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -82.682 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1054.323168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.323168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.323168 (E_RNA) where: Base-Base interactions energy: -652.146 where: short stacking energy: -287.472 Base-Backbone interact. energy: -1.038 local terms energy: -302.138561 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -65.397 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -83.827 Dist. restrs. and SS energy: -99.000 (S_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: 332 Temperature: 1.000000 Total energy: -998.822248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.822248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.022248 (E_RNA) where: Base-Base interactions energy: -608.056 where: short stacking energy: -275.206 Base-Backbone interact. energy: -3.413 local terms energy: -268.553002 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -68.469 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -948.309631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.309631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.709631 (E_RNA) where: Base-Base interactions energy: -574.100 where: short stacking energy: -270.427 Base-Backbone interact. energy: -1.892 local terms energy: -251.718394 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -58.620 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -69.306 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -949.205872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.205872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.805872 (E_RNA) where: Base-Base interactions energy: -568.662 where: short stacking energy: -260.415 Base-Backbone interact. energy: -0.410 local terms energy: -257.734306 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -61.726 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -62.218 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -834.187861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.187861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.387861 (E_RNA) where: Base-Base interactions energy: -481.815 where: short stacking energy: -217.348 Base-Backbone interact. energy: -1.637 local terms energy: -231.936514 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -56.858 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -745.317870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.317870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.717870 (E_RNA) where: Base-Base interactions energy: -407.228 where: short stacking energy: -166.870 Base-Backbone interact. energy: 0.062 local terms energy: -217.551363 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -748.953135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.953135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.353135 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -197.952 Base-Backbone interact. energy: -1.606 local terms energy: -204.789788 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -702.499351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.499351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.099351 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -170.411 Base-Backbone interact. energy: 0.794 local terms energy: -185.660033 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -681.665957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.665957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.265957 (E_RNA) where: Base-Base interactions energy: -366.559 where: short stacking energy: -155.644 Base-Backbone interact. energy: 1.252 local terms energy: -193.959169 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1113.070593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.070593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.670593 (E_RNA) where: Base-Base interactions energy: -695.922 where: short stacking energy: -295.799 Base-Backbone interact. energy: -2.417 local terms energy: -292.331594 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -57.966 flat angles C4'-P-C4' energy: -61.008 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -78.083 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1072.058256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.058256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.658256 (E_RNA) where: Base-Base interactions energy: -666.813 where: short stacking energy: -309.971 Base-Backbone interact. energy: -0.110 local terms energy: -300.735345 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -58.800 flat angles P-C4'-P energy: -46.483 tors. eta vs tors. theta energy: -93.788 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -994.685751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.685751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.285751 (E_RNA) where: Base-Base interactions energy: -599.188 where: short stacking energy: -261.282 Base-Backbone interact. energy: -2.373 local terms energy: -270.724125 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -63.909 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -956.016160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.016160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.416160 (E_RNA) where: Base-Base interactions energy: -566.838 where: short stacking energy: -263.307 Base-Backbone interact. energy: -0.427 local terms energy: -268.151946 where: bonds (distance) C4'-P energy: -58.788 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -60.063 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -72.383 Dist. restrs. and SS energy: -120.600 (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: 333 Temperature: 1.100000 Total energy: -943.568258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.568258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.968258 (E_RNA) where: Base-Base interactions energy: -553.593 where: short stacking energy: -246.445 Base-Backbone interact. energy: -3.112 local terms energy: -266.263498 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -44.933 tors. eta vs tors. theta energy: -70.465 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -810.679990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.679990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.079990 (E_RNA) where: Base-Base interactions energy: -470.561 where: short stacking energy: -211.380 Base-Backbone interact. energy: -1.534 local terms energy: -217.985076 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -741.395233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.395233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.795233 (E_RNA) where: Base-Base interactions energy: -401.839 where: short stacking energy: -201.780 Base-Backbone interact. energy: -0.498 local terms energy: -218.457773 where: bonds (distance) C4'-P energy: -56.192 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -723.886113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.886113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.086113 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -191.628 Base-Backbone interact. energy: -1.165 local terms energy: -190.693947 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: -118.800 (S_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: 333 Temperature: 1.300000 Total energy: -731.104309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.104309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.504309 (E_RNA) where: Base-Base interactions energy: -398.181 where: short stacking energy: -189.937 Base-Backbone interact. energy: -1.490 local terms energy: -210.833848 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -705.678077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.678077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.878077 (E_RNA) where: Base-Base interactions energy: -406.616 where: short stacking energy: -196.389 Base-Backbone interact. energy: -0.474 local terms energy: -179.787832 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1099.053012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.053012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.453012 (E_RNA) where: Base-Base interactions energy: -685.579 where: short stacking energy: -301.644 Base-Backbone interact. energy: -0.422 local terms energy: -292.452379 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -66.233 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -84.508 Dist. restrs. and SS energy: -120.600 (S_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: 334 Temperature: 0.950000 Total energy: -1061.364750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.364750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.764750 (E_RNA) where: Base-Base interactions energy: -664.211 where: short stacking energy: -292.566 Base-Backbone interact. energy: -0.673 local terms energy: -293.880757 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -45.260 tors. eta vs tors. theta energy: -91.523 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -987.900661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.900661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.500661 (E_RNA) where: Base-Base interactions energy: -604.611 where: short stacking energy: -269.602 Base-Backbone interact. energy: -1.230 local terms energy: -259.659924 where: bonds (distance) C4'-P energy: -53.598 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -56.255 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -959.736574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.736574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.736574 (E_RNA) where: Base-Base interactions energy: -577.948 where: short stacking energy: -280.161 Base-Backbone interact. energy: -0.151 local terms energy: -264.636877 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -64.672 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -78.106 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -931.076396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.076396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.276396 (E_RNA) where: Base-Base interactions energy: -565.138 where: short stacking energy: -234.520 Base-Backbone interact. energy: -0.784 local terms energy: -246.354428 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -61.898 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -841.766182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.766182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.366182 (E_RNA) where: Base-Base interactions energy: -491.770 where: short stacking energy: -225.079 Base-Backbone interact. energy: 0.998 local terms energy: -228.593539 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -53.279 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -759.979079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.979079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.579079 (E_RNA) where: Base-Base interactions energy: -413.997 where: short stacking energy: -193.266 Base-Backbone interact. energy: 1.071 local terms energy: -224.652843 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -704.726964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.726964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.526964 (E_RNA) where: Base-Base interactions energy: -365.526 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.509 local terms energy: -223.492389 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -749.855844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.855844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.255844 (E_RNA) where: Base-Base interactions energy: -405.705 where: short stacking energy: -202.342 Base-Backbone interact. energy: -0.377 local terms energy: -223.173747 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -707.213876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.213876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.413876 (E_RNA) where: Base-Base interactions energy: -374.459 where: short stacking energy: -154.913 Base-Backbone interact. energy: -1.076 local terms energy: -212.879252 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1105.819222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.819222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.219222 (E_RNA) where: Base-Base interactions energy: -680.508 where: short stacking energy: -302.971 Base-Backbone interact. energy: -2.763 local terms energy: -301.948684 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -62.936 flat angles P-C4'-P energy: -45.077 tors. eta vs tors. theta energy: -86.633 Dist. restrs. and SS energy: -120.600 (S_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: 335 Temperature: 0.950000 Total energy: -1062.022754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.022754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.222754 (E_RNA) where: Base-Base interactions energy: -664.446 where: short stacking energy: -305.745 Base-Backbone interact. energy: -0.393 local terms energy: -296.383659 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -94.636 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -987.235739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.235739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.435739 (E_RNA) where: Base-Base interactions energy: -589.710 where: short stacking energy: -265.494 Base-Backbone interact. energy: -2.061 local terms energy: -276.664645 where: bonds (distance) C4'-P energy: -58.407 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -76.113 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -954.400487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.400487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.800487 (E_RNA) where: Base-Base interactions energy: -560.995 where: short stacking energy: -247.897 Base-Backbone interact. energy: -1.364 local terms energy: -271.441672 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -69.620 Dist. restrs. and SS energy: -120.600 (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: 335 Temperature: 1.100000 Total energy: -918.876500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.876500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.476500 (E_RNA) where: Base-Base interactions energy: -554.713 where: short stacking energy: -224.529 Base-Backbone interact. energy: -0.924 local terms energy: -240.839981 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -846.140354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.140354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.540354 (E_RNA) where: Base-Base interactions energy: -485.809 where: short stacking energy: -213.644 Base-Backbone interact. energy: -0.405 local terms energy: -239.326410 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -763.157013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.157013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.757013 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -203.129 Base-Backbone interact. energy: 0.271 local terms energy: -206.251881 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -735.501682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.501682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.901682 (E_RNA) where: Base-Base interactions energy: -407.049 where: short stacking energy: -194.994 Base-Backbone interact. energy: -0.952 local terms energy: -206.900672 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: -120.600 (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: 335 Temperature: 1.300000 Total energy: -735.652753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.652753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.252753 (E_RNA) where: Base-Base interactions energy: -420.350 where: short stacking energy: -190.963 Base-Backbone interact. energy: 0.583 local terms energy: -193.485790 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -689.944282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.944282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.144282 (E_RNA) where: Base-Base interactions energy: -384.318 where: short stacking energy: -164.424 Base-Backbone interact. energy: -2.768 local terms energy: -184.058339 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1114.063845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.063845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.463845 (E_RNA) where: Base-Base interactions energy: -690.401 where: short stacking energy: -308.907 Base-Backbone interact. energy: -0.386 local terms energy: -302.676505 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -83.439 Dist. restrs. and SS energy: -120.600 (S_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: 336 Temperature: 0.950000 Total energy: -1077.847768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.847768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.647768 (E_RNA) where: Base-Base interactions energy: -662.534 where: short stacking energy: -308.667 Base-Backbone interact. energy: -0.703 local terms energy: -308.410432 where: bonds (distance) C4'-P energy: -56.580 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -64.917 flat angles P-C4'-P energy: -43.179 tors. eta vs tors. theta energy: -86.718 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -993.240259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.240259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.640259 (E_RNA) where: Base-Base interactions energy: -589.526 where: short stacking energy: -253.115 Base-Backbone interact. energy: -3.395 local terms energy: -279.718954 where: bonds (distance) C4'-P energy: -56.495 bonds (distance) P-C4' energy: -60.470 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -72.514 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -971.428537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.428537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.828537 (E_RNA) where: Base-Base interactions energy: -567.954 where: short stacking energy: -263.306 Base-Backbone interact. energy: -1.060 local terms energy: -281.813897 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -61.361 flat angles C4'-P-C4' energy: -63.139 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -70.450 Dist. restrs. and SS energy: -120.600 (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: 336 Temperature: 1.100000 Total energy: -938.682199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.682199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.082199 (E_RNA) where: Base-Base interactions energy: -541.032 where: short stacking energy: -239.124 Base-Backbone interact. energy: -0.240 local terms energy: -276.809813 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -75.148 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -845.384933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.384933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.984933 (E_RNA) where: Base-Base interactions energy: -466.295 where: short stacking energy: -207.678 Base-Backbone interact. energy: -2.302 local terms energy: -254.388714 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -62.372 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -763.945368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.945368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.145368 (E_RNA) where: Base-Base interactions energy: -417.794 where: short stacking energy: -195.661 Base-Backbone interact. energy: -0.510 local terms energy: -226.840825 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -764.200951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.200951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.800951 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -182.971 Base-Backbone interact. energy: -2.019 local terms energy: -229.997017 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -707.428016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.428016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.828016 (E_RNA) where: Base-Base interactions energy: -380.360 where: short stacking energy: -157.332 Base-Backbone interact. energy: -1.787 local terms energy: -204.681179 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -681.402320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.402320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.402320 (E_RNA) where: Base-Base interactions energy: -375.396 where: short stacking energy: -174.834 Base-Backbone interact. energy: -0.543 local terms energy: -188.462664 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1100.625091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.625091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.025091 (E_RNA) where: Base-Base interactions energy: -676.411 where: short stacking energy: -304.400 Base-Backbone interact. energy: -0.805 local terms energy: -302.809034 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -66.321 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -82.292 Dist. restrs. and SS energy: -120.600 (S_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: 337 Temperature: 0.950000 Total energy: -1057.668462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.668462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.068462 (E_RNA) where: Base-Base interactions energy: -649.758 where: short stacking energy: -294.799 Base-Backbone interact. energy: -1.138 local terms energy: -304.172502 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -89.307 Dist. restrs. and SS energy: -102.600 (S_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: 337 Temperature: 1.000000 Total energy: -977.130531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.130531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.330531 (E_RNA) where: Base-Base interactions energy: -594.083 where: short stacking energy: -269.265 Base-Backbone interact. energy: -3.525 local terms energy: -260.722645 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -55.270 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -66.817 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -952.131596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.131596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.331596 (E_RNA) where: Base-Base interactions energy: -573.530 where: short stacking energy: -258.032 Base-Backbone interact. energy: -0.392 local terms energy: -259.410082 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -64.692 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -74.581 Dist. restrs. and SS energy: -118.800 (S_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: 337 Temperature: 1.100000 Total energy: -922.482831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.482831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.082831 (E_RNA) where: Base-Base interactions energy: -537.876 where: short stacking energy: -241.363 Base-Backbone interact. energy: -0.642 local terms energy: -261.564437 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -66.142 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -790.927425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.927425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.527425 (E_RNA) where: Base-Base interactions energy: -430.793 where: short stacking energy: -186.429 Base-Backbone interact. energy: -2.119 local terms energy: -235.615705 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -868.224705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.224705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.224705 (E_RNA) where: Base-Base interactions energy: -485.075 where: short stacking energy: -225.322 Base-Backbone interact. energy: -1.650 local terms energy: -264.499522 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -60.713 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -59.904 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -757.445320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.445320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.645320 (E_RNA) where: Base-Base interactions energy: -417.257 where: short stacking energy: -201.480 Base-Backbone interact. energy: -0.721 local terms energy: -220.667980 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -765.531688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.531688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.931688 (E_RNA) where: Base-Base interactions energy: -437.629 where: short stacking energy: -206.847 Base-Backbone interact. energy: -2.052 local terms energy: -205.250591 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -690.694734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.694734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.094734 (E_RNA) where: Base-Base interactions energy: -384.837 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.841 local terms energy: -184.416327 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1085.161602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.161602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.961602 (E_RNA) where: Base-Base interactions energy: -670.777 where: short stacking energy: -302.054 Base-Backbone interact. energy: -1.283 local terms energy: -306.901060 where: bonds (distance) C4'-P energy: -55.940 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -89.764 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1085.012153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.012153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.612153 (E_RNA) where: Base-Base interactions energy: -665.497 where: short stacking energy: -299.390 Base-Backbone interact. energy: -1.643 local terms energy: -295.472043 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -62.922 flat angles P-C4'-P energy: -46.190 tors. eta vs tors. theta energy: -87.968 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -994.201568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.201568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.401568 (E_RNA) where: Base-Base interactions energy: -586.497 where: short stacking energy: -260.590 Base-Backbone interact. energy: -0.982 local terms energy: -287.922608 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -47.034 tors. eta vs tors. theta energy: -72.698 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -971.065712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.065712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.665712 (E_RNA) where: Base-Base interactions energy: -572.003 where: short stacking energy: -249.781 Base-Backbone interact. energy: -0.983 local terms energy: -275.679686 where: bonds (distance) C4'-P energy: -59.269 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -71.508 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -960.077726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.077726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.677726 (E_RNA) where: Base-Base interactions energy: -560.056 where: short stacking energy: -243.583 Base-Backbone interact. energy: -1.809 local terms energy: -275.813380 where: bonds (distance) C4'-P energy: -59.850 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -68.987 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -761.834933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.834933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.434933 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -196.693 Base-Backbone interact. energy: -0.501 local terms energy: -208.590753 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -842.534309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.534309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.734309 (E_RNA) where: Base-Base interactions energy: -495.676 where: short stacking energy: -218.166 Base-Backbone interact. energy: -0.554 local terms energy: -227.504234 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -739.028712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.028712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.028712 (E_RNA) where: Base-Base interactions energy: -404.645 where: short stacking energy: -201.244 Base-Backbone interact. energy: -0.475 local terms energy: -216.908420 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: -117.000 (S_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: 338 Temperature: 1.300000 Total energy: -721.773165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.773165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.573165 (E_RNA) where: Base-Base interactions energy: -395.425 where: short stacking energy: -176.748 Base-Backbone interact. energy: -0.486 local terms energy: -210.662435 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: -115.200 (S_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: 338 Temperature: 1.350000 Total energy: -687.921802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.921802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.521802 (E_RNA) where: Base-Base interactions energy: -381.628 where: short stacking energy: -164.119 Base-Backbone interact. energy: -1.224 local terms energy: -191.669016 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1074.677029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.677029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.477029 (E_RNA) where: Base-Base interactions energy: -661.674 where: short stacking energy: -304.057 Base-Backbone interact. energy: 1.003 local terms energy: -307.805752 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -93.918 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1092.381824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.381824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.981824 (E_RNA) where: Base-Base interactions energy: -667.266 where: short stacking energy: -293.773 Base-Backbone interact. energy: -0.619 local terms energy: -302.096373 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -57.571 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -83.442 Dist. restrs. and SS energy: -122.400 (S_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: 339 Temperature: 1.000000 Total energy: -994.729634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.729634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.329634 (E_RNA) where: Base-Base interactions energy: -597.911 where: short stacking energy: -270.247 Base-Backbone interact. energy: -2.623 local terms energy: -271.796162 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -59.799 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -70.580 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -956.490789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.490789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.890789 (E_RNA) where: Base-Base interactions energy: -569.757 where: short stacking energy: -247.610 Base-Backbone interact. energy: -1.184 local terms energy: -264.950041 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: -120.600 (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: 339 Temperature: 1.100000 Total energy: -956.970414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.970414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.370414 (E_RNA) where: Base-Base interactions energy: -558.982 where: short stacking energy: -260.318 Base-Backbone interact. energy: -0.609 local terms energy: -276.778857 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -71.838 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -847.778283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.778283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.178283 (E_RNA) where: Base-Base interactions energy: -474.735 where: short stacking energy: -209.463 Base-Backbone interact. energy: -1.951 local terms energy: -250.492237 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -61.218 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -754.087647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.087647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.287647 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -185.387 Base-Backbone interact. energy: -1.621 local terms energy: -216.711041 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -721.456259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.456259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.456259 (E_RNA) where: Base-Base interactions energy: -410.831 where: short stacking energy: -195.763 Base-Backbone interact. energy: -0.650 local terms energy: -192.975394 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: -117.000 (S_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: 339 Temperature: 1.300000 Total energy: -720.355191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.355191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.155191 (E_RNA) where: Base-Base interactions energy: -386.780 where: short stacking energy: -158.633 Base-Backbone interact. energy: -1.736 local terms energy: -216.639040 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: -115.200 (S_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: 339 Temperature: 1.350000 Total energy: -692.882255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.882255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.082255 (E_RNA) where: Base-Base interactions energy: -387.259 where: short stacking energy: -168.771 Base-Backbone interact. energy: -1.441 local terms energy: -185.382164 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1101.794686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.794686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.394686 (E_RNA) where: Base-Base interactions energy: -677.211 where: short stacking energy: -293.957 Base-Backbone interact. energy: -1.297 local terms energy: -300.886889 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -44.774 tors. eta vs tors. theta energy: -87.556 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1065.538264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.538264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.938264 (E_RNA) where: Base-Base interactions energy: -653.628 where: short stacking energy: -291.617 Base-Backbone interact. energy: -0.260 local terms energy: -309.050925 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -61.062 flat angles C4'-P-C4' energy: -68.234 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -87.211 Dist. restrs. and SS energy: -102.600 (S_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: 340 Temperature: 1.000000 Total energy: -988.912797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.912797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.512797 (E_RNA) where: Base-Base interactions energy: -601.095 where: short stacking energy: -271.208 Base-Backbone interact. energy: 1.104 local terms energy: -266.521901 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -61.809 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -73.022 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -971.902878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.902878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.302878 (E_RNA) where: Base-Base interactions energy: -582.159 where: short stacking energy: -257.329 Base-Backbone interact. energy: -4.272 local terms energy: -264.871443 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -61.637 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -68.372 Dist. restrs. and SS energy: -120.600 (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: 340 Temperature: 1.100000 Total energy: -937.770779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.770779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.370779 (E_RNA) where: Base-Base interactions energy: -577.582 where: short stacking energy: -258.071 Base-Backbone interact. energy: 2.451 local terms energy: -240.239960 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -64.012 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -861.463122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.463122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.863122 (E_RNA) where: Base-Base interactions energy: -489.778 where: short stacking energy: -209.862 Base-Backbone interact. energy: -1.216 local terms energy: -249.869626 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -748.831709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.831709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.631709 (E_RNA) where: Base-Base interactions energy: -444.523 where: short stacking energy: -215.669 Base-Backbone interact. energy: -0.234 local terms energy: -188.875162 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -56.557 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: -115.200 (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: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -749.251791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.251791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.651791 (E_RNA) where: Base-Base interactions energy: -407.165 where: short stacking energy: -190.859 Base-Backbone interact. energy: 1.208 local terms energy: -222.694803 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -729.216151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.216151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.816151 (E_RNA) where: Base-Base interactions energy: -400.491 where: short stacking energy: -178.299 Base-Backbone interact. energy: -1.644 local terms energy: -204.680915 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -715.793935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.793935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.993935 (E_RNA) where: Base-Base interactions energy: -394.802 where: short stacking energy: -178.768 Base-Backbone interact. energy: -0.738 local terms energy: -201.453307 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1108.802717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.802717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.202717 (E_RNA) where: Base-Base interactions energy: -683.604 where: short stacking energy: -294.429 Base-Backbone interact. energy: -2.723 local terms energy: -301.875616 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -83.311 Dist. restrs. and SS energy: -120.600 (S_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: 341 Temperature: 0.950000 Total energy: -1052.943539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.943539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.943539 (E_RNA) where: Base-Base interactions energy: -649.940 where: short stacking energy: -298.889 Base-Backbone interact. energy: -1.329 local terms energy: -302.674942 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -65.961 flat angles P-C4'-P energy: -47.312 tors. eta vs tors. theta energy: -89.626 Dist. restrs. and SS energy: -99.000 (S_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: 341 Temperature: 1.000000 Total energy: -977.161540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.161540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.761540 (E_RNA) where: Base-Base interactions energy: -569.371 where: short stacking energy: -272.096 Base-Backbone interact. energy: -1.154 local terms energy: -284.236141 where: bonds (distance) C4'-P energy: -60.964 bonds (distance) P-C4' energy: -61.224 flat angles C4'-P-C4' energy: -62.002 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -65.997 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -970.763418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.763418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.963418 (E_RNA) where: Base-Base interactions energy: -583.183 where: short stacking energy: -251.318 Base-Backbone interact. energy: -1.825 local terms energy: -266.955115 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -63.386 Dist. restrs. and SS energy: -118.800 (S_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: 341 Temperature: 1.100000 Total energy: -934.019492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.019492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.019492 (E_RNA) where: Base-Base interactions energy: -580.633 where: short stacking energy: -257.383 Base-Backbone interact. energy: -0.669 local terms energy: -235.718051 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -59.686 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -860.996705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.996705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.596705 (E_RNA) where: Base-Base interactions energy: -512.543 where: short stacking energy: -222.711 Base-Backbone interact. energy: -1.679 local terms energy: -224.374146 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -758.693134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.693134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.093134 (E_RNA) where: Base-Base interactions energy: -421.407 where: short stacking energy: -207.002 Base-Backbone interact. energy: -2.001 local terms energy: -214.685267 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -748.586609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.586609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.986609 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -195.836 Base-Backbone interact. energy: -1.806 local terms energy: -201.086886 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -715.049702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.049702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.049702 (E_RNA) where: Base-Base interactions energy: -387.445 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.455 local terms energy: -210.149311 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -683.830987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.830987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.030987 (E_RNA) where: Base-Base interactions energy: -364.001 where: short stacking energy: -150.922 Base-Backbone interact. energy: -0.697 local terms energy: -200.333184 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1113.293129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.293129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.893129 (E_RNA) where: Base-Base interactions energy: -681.118 where: short stacking energy: -312.760 Base-Backbone interact. energy: -1.041 local terms energy: -308.734851 where: bonds (distance) C4'-P energy: -57.667 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -65.985 flat angles P-C4'-P energy: -44.433 tors. eta vs tors. theta energy: -89.087 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1065.312330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.312330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.312330 (E_RNA) where: Base-Base interactions energy: -656.912 where: short stacking energy: -295.885 Base-Backbone interact. energy: -1.391 local terms energy: -308.009406 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -64.343 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -90.397 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -979.126656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.126656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.726656 (E_RNA) where: Base-Base interactions energy: -588.459 where: short stacking energy: -259.440 Base-Backbone interact. energy: -1.994 local terms energy: -266.274284 where: bonds (distance) C4'-P energy: -55.211 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -66.442 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -973.725218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.725218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.125218 (E_RNA) where: Base-Base interactions energy: -580.618 where: short stacking energy: -265.628 Base-Backbone interact. energy: -2.379 local terms energy: -270.128287 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -63.096 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -69.881 Dist. restrs. and SS energy: -120.600 (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: 342 Temperature: 1.100000 Total energy: -947.525993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.525993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.925993 (E_RNA) where: Base-Base interactions energy: -570.218 where: short stacking energy: -251.159 Base-Backbone interact. energy: -0.098 local terms energy: -256.610135 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -66.078 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -834.336189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.336189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.936189 (E_RNA) where: Base-Base interactions energy: -476.753 where: short stacking energy: -192.437 Base-Backbone interact. energy: -1.247 local terms energy: -233.935384 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -774.618890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.618890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.218890 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -206.158 Base-Backbone interact. energy: -1.696 local terms energy: -235.494720 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -767.145614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.145614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.545614 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -213.746 Base-Backbone interact. energy: -1.341 local terms energy: -220.392182 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: -120.600 (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: 342 Temperature: 1.300000 Total energy: -730.503464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.503464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.903464 (E_RNA) where: Base-Base interactions energy: -409.975 where: short stacking energy: -177.317 Base-Backbone interact. energy: 1.960 local terms energy: -201.888207 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -699.173611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.173611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.773611 (E_RNA) where: Base-Base interactions energy: -387.155 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.768 local terms energy: -188.850260 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1086.125874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.125874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.525874 (E_RNA) where: Base-Base interactions energy: -670.331 where: short stacking energy: -303.830 Base-Backbone interact. energy: -1.056 local terms energy: -294.138794 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -65.876 flat angles P-C4'-P energy: -45.950 tors. eta vs tors. theta energy: -85.984 Dist. restrs. and SS energy: -120.600 (S_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: 343 Temperature: 0.950000 Total energy: -1060.043835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.043835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.643835 (E_RNA) where: Base-Base interactions energy: -656.837 where: short stacking energy: -286.049 Base-Backbone interact. energy: -1.192 local terms energy: -297.615727 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -62.346 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -44.747 tors. eta vs tors. theta energy: -87.541 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -992.092113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.092113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.692113 (E_RNA) where: Base-Base interactions energy: -591.906 where: short stacking energy: -251.193 Base-Backbone interact. energy: -2.973 local terms energy: -274.813115 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -64.809 flat angles P-C4'-P energy: -42.919 tors. eta vs tors. theta energy: -66.381 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -970.145264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.145264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.145264 (E_RNA) where: Base-Base interactions energy: -578.793 where: short stacking energy: -261.625 Base-Backbone interact. energy: -1.594 local terms energy: -272.758472 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -61.570 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -70.896 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -924.135198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.135198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.735198 (E_RNA) where: Base-Base interactions energy: -550.793 where: short stacking energy: -256.576 Base-Backbone interact. energy: -0.851 local terms energy: -250.090974 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -70.702 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -869.335777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.335777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.935777 (E_RNA) where: Base-Base interactions energy: -519.226 where: short stacking energy: -235.903 Base-Backbone interact. energy: -0.760 local terms energy: -226.949289 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -774.784283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.784283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.784283 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -184.600 Base-Backbone interact. energy: 1.171 local terms energy: -236.668214 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -702.772655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.772655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.772655 (E_RNA) where: Base-Base interactions energy: -387.284 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.742 local terms energy: -197.747010 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: -117.000 (S_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: 343 Temperature: 1.300000 Total energy: -699.183378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.183378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.783378 (E_RNA) where: Base-Base interactions energy: -393.670 where: short stacking energy: -177.299 Base-Backbone interact. energy: -0.717 local terms energy: -182.397066 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -719.346729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.346729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.946729 (E_RNA) where: Base-Base interactions energy: -410.085 where: short stacking energy: -194.315 Base-Backbone interact. energy: 0.202 local terms energy: -187.064145 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1089.395597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.395597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.995597 (E_RNA) where: Base-Base interactions energy: -659.431 where: short stacking energy: -295.562 Base-Backbone interact. energy: -1.235 local terms energy: -306.329483 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -59.639 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -47.150 tors. eta vs tors. theta energy: -86.304 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1059.964692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.964692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.764692 (E_RNA) where: Base-Base interactions energy: -661.564 where: short stacking energy: -280.749 Base-Backbone interact. energy: -0.967 local terms energy: -291.233369 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -83.828 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -988.684835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.684835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.884835 (E_RNA) where: Base-Base interactions energy: -602.380 where: short stacking energy: -267.310 Base-Backbone interact. energy: -1.951 local terms energy: -265.553154 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -70.119 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -935.812633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.812633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.412633 (E_RNA) where: Base-Base interactions energy: -552.723 where: short stacking energy: -235.970 Base-Backbone interact. energy: -0.232 local terms energy: -260.458290 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -54.332 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -70.071 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -909.667472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.667472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.867472 (E_RNA) where: Base-Base interactions energy: -542.501 where: short stacking energy: -245.910 Base-Backbone interact. energy: -1.900 local terms energy: -246.465702 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -67.485 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -913.702054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.702054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.302054 (E_RNA) where: Base-Base interactions energy: -556.832 where: short stacking energy: -244.307 Base-Backbone interact. energy: -0.383 local terms energy: -234.086784 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -69.058 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -771.723287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.723287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.523287 (E_RNA) where: Base-Base interactions energy: -426.589 where: short stacking energy: -194.015 Base-Backbone interact. energy: 1.070 local terms energy: -231.004411 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -735.467996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.467996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.867996 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -188.430 Base-Backbone interact. energy: -0.514 local terms energy: -211.837896 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: -120.600 (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: 344 Temperature: 1.300000 Total energy: -693.708962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.708962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.308962 (E_RNA) where: Base-Base interactions energy: -393.808 where: short stacking energy: -168.069 Base-Backbone interact. energy: 5.593 local terms energy: -183.093800 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -695.512700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.512700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.712700 (E_RNA) where: Base-Base interactions energy: -370.375 where: short stacking energy: -158.358 Base-Backbone interact. energy: -2.035 local terms energy: -204.302000 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1085.094894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.094894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.694894 (E_RNA) where: Base-Base interactions energy: -672.312 where: short stacking energy: -302.927 Base-Backbone interact. energy: -3.130 local terms energy: -287.253482 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -85.107 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1066.687932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.687932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.287932 (E_RNA) where: Base-Base interactions energy: -665.046 where: short stacking energy: -301.345 Base-Backbone interact. energy: -0.491 local terms energy: -296.750485 where: bonds (distance) C4'-P energy: -54.498 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -66.126 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -87.966 Dist. restrs. and SS energy: -104.400 (S_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: 345 Temperature: 1.000000 Total energy: -986.088306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.088306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.288306 (E_RNA) where: Base-Base interactions energy: -595.267 where: short stacking energy: -256.837 Base-Backbone interact. energy: -0.700 local terms energy: -271.321636 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -917.525534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.525534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.125534 (E_RNA) where: Base-Base interactions energy: -535.486 where: short stacking energy: -260.991 Base-Backbone interact. energy: -1.480 local terms energy: -258.159660 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -73.816 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -945.184338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.184338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.784338 (E_RNA) where: Base-Base interactions energy: -553.937 where: short stacking energy: -247.886 Base-Backbone interact. energy: -1.978 local terms energy: -266.868795 where: bonds (distance) C4'-P energy: -55.968 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -64.860 Dist. restrs. and SS energy: -122.400 (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: 345 Temperature: 1.150000 Total energy: -930.833003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.833003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.233003 (E_RNA) where: Base-Base interactions energy: -548.281 where: short stacking energy: -235.636 Base-Backbone interact. energy: -1.428 local terms energy: -260.524108 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -64.485 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -763.447184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.447184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.847184 (E_RNA) where: Base-Base interactions energy: -416.766 where: short stacking energy: -193.046 Base-Backbone interact. energy: -0.698 local terms energy: -225.383412 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -747.447163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.447163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.047163 (E_RNA) where: Base-Base interactions energy: -407.609 where: short stacking energy: -182.354 Base-Backbone interact. energy: -0.493 local terms energy: -216.944797 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -729.351280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.351280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.351280 (E_RNA) where: Base-Base interactions energy: -401.862 where: short stacking energy: -181.060 Base-Backbone interact. energy: 0.251 local terms energy: -210.740309 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -691.809280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.809280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.209280 (E_RNA) where: Base-Base interactions energy: -372.462 where: short stacking energy: -159.416 Base-Backbone interact. energy: 1.740 local terms energy: -200.487561 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1094.861771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.861771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.261771 (E_RNA) where: Base-Base interactions energy: -672.626 where: short stacking energy: -300.000 Base-Backbone interact. energy: -2.414 local terms energy: -299.221561 where: bonds (distance) C4'-P energy: -57.614 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -85.495 Dist. restrs. and SS energy: -120.600 (S_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: 346 Temperature: 0.950000 Total energy: -1052.285764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.285764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.685764 (E_RNA) where: Base-Base interactions energy: -668.971 where: short stacking energy: -312.829 Base-Backbone interact. energy: -1.065 local terms energy: -279.648994 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -62.758 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -84.664 Dist. restrs. and SS energy: -102.600 (S_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: 346 Temperature: 1.000000 Total energy: -963.368581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.368581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.968581 (E_RNA) where: Base-Base interactions energy: -576.784 where: short stacking energy: -249.121 Base-Backbone interact. energy: -0.851 local terms energy: -263.334198 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -67.814 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -911.826752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.826752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.426752 (E_RNA) where: Base-Base interactions energy: -531.975 where: short stacking energy: -232.507 Base-Backbone interact. energy: 5.202 local terms energy: -262.653739 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -58.759 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -936.359813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.359813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.959813 (E_RNA) where: Base-Base interactions energy: -560.687 where: short stacking energy: -262.781 Base-Backbone interact. energy: -0.025 local terms energy: -253.247613 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: -122.400 (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: 346 Temperature: 1.150000 Total energy: -919.725573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.725573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.125573 (E_RNA) where: Base-Base interactions energy: -544.061 where: short stacking energy: -248.216 Base-Backbone interact. energy: 0.495 local terms energy: -255.559857 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -64.896 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -778.361411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.361411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.961411 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -195.730 Base-Backbone interact. energy: -0.863 local terms energy: -237.313159 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -52.914 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -744.384020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.384020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.584020 (E_RNA) where: Base-Base interactions energy: -423.534 where: short stacking energy: -185.013 Base-Backbone interact. energy: -0.776 local terms energy: -201.273621 where: bonds (distance) C4'-P energy: -58.276 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: -118.800 (S_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: 346 Temperature: 1.300000 Total energy: -720.853437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.853437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.853437 (E_RNA) where: Base-Base interactions energy: -408.096 where: short stacking energy: -187.323 Base-Backbone interact. energy: 0.224 local terms energy: -195.980786 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -696.234710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.234710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.634710 (E_RNA) where: Base-Base interactions energy: -381.170 where: short stacking energy: -162.726 Base-Backbone interact. energy: 1.438 local terms energy: -195.903369 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1082.996302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.996302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.596302 (E_RNA) where: Base-Base interactions energy: -665.053 where: short stacking energy: -297.796 Base-Backbone interact. energy: -0.534 local terms energy: -295.009512 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -83.226 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1075.291024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.291024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.691024 (E_RNA) where: Base-Base interactions energy: -665.419 where: short stacking energy: -312.876 Base-Backbone interact. energy: -0.484 local terms energy: -306.787765 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -89.077 Dist. restrs. and SS energy: -102.600 (S_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: 347 Temperature: 1.000000 Total energy: -980.345332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.345332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.945332 (E_RNA) where: Base-Base interactions energy: -599.926 where: short stacking energy: -251.541 Base-Backbone interact. energy: -1.625 local terms energy: -256.395039 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -58.294 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -958.874219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.874219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.474219 (E_RNA) where: Base-Base interactions energy: -566.252 where: short stacking energy: -251.967 Base-Backbone interact. energy: -2.237 local terms energy: -267.984381 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -63.020 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -60.733 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -898.181406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.181406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.781406 (E_RNA) where: Base-Base interactions energy: -534.481 where: short stacking energy: -225.435 Base-Backbone interact. energy: -0.673 local terms energy: -240.628006 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: -122.400 (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: 347 Temperature: 1.150000 Total energy: -898.675826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.675826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.075826 (E_RNA) where: Base-Base interactions energy: -530.924 where: short stacking energy: -219.457 Base-Backbone interact. energy: -0.838 local terms energy: -246.313684 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -55.442 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -760.342055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.342055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.942055 (E_RNA) where: Base-Base interactions energy: -431.987 where: short stacking energy: -193.528 Base-Backbone interact. energy: 1.829 local terms energy: -207.784471 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -745.594814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.594814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.994814 (E_RNA) where: Base-Base interactions energy: -410.890 where: short stacking energy: -193.478 Base-Backbone interact. energy: -1.167 local terms energy: -212.938391 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -718.906412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.906412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.306412 (E_RNA) where: Base-Base interactions energy: -410.865 where: short stacking energy: -180.426 Base-Backbone interact. energy: -0.504 local terms energy: -186.936814 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -702.787812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.787812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.187812 (E_RNA) where: Base-Base interactions energy: -389.385 where: short stacking energy: -167.425 Base-Backbone interact. energy: -2.393 local terms energy: -190.410012 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1082.755867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.755867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.155867 (E_RNA) where: Base-Base interactions energy: -673.985 where: short stacking energy: -301.500 Base-Backbone interact. energy: -0.512 local terms energy: -305.659291 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -64.867 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -89.875 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1069.951791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.951791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.551791 (E_RNA) where: Base-Base interactions energy: -661.217 where: short stacking energy: -289.480 Base-Backbone interact. energy: -0.735 local terms energy: -285.599498 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -64.950 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -83.312 Dist. restrs. and SS energy: -122.400 (S_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: 348 Temperature: 1.000000 Total energy: -979.626496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.626496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.226496 (E_RNA) where: Base-Base interactions energy: -584.570 where: short stacking energy: -256.647 Base-Backbone interact. energy: -2.853 local terms energy: -269.804114 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -61.197 flat angles P-C4'-P energy: -45.720 tors. eta vs tors. theta energy: -65.419 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -949.650937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.650937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.250937 (E_RNA) where: Base-Base interactions energy: -551.464 where: short stacking energy: -262.676 Base-Backbone interact. energy: -0.784 local terms energy: -275.002986 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -64.691 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -909.688399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.688399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.288399 (E_RNA) where: Base-Base interactions energy: -551.935 where: short stacking energy: -233.131 Base-Backbone interact. energy: -0.106 local terms energy: -235.248089 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -53.341 Dist. restrs. and SS energy: -122.400 (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: 348 Temperature: 1.150000 Total energy: -897.116781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.116781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.316781 (E_RNA) where: Base-Base interactions energy: -539.187 where: short stacking energy: -244.709 Base-Backbone interact. energy: 1.580 local terms energy: -240.709097 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -758.661823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.661823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.061823 (E_RNA) where: Base-Base interactions energy: -407.230 where: short stacking energy: -188.028 Base-Backbone interact. energy: -2.726 local terms energy: -228.105047 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -757.739485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.739485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.139485 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -205.472 Base-Backbone interact. energy: 2.329 local terms energy: -206.111130 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -727.494803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.494803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.894803 (E_RNA) where: Base-Base interactions energy: -388.990 where: short stacking energy: -172.612 Base-Backbone interact. energy: 3.120 local terms energy: -221.024956 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -701.435363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.435363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.835363 (E_RNA) where: Base-Base interactions energy: -381.743 where: short stacking energy: -159.507 Base-Backbone interact. energy: 1.629 local terms energy: -200.722215 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1085.190603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.190603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.790603 (E_RNA) where: Base-Base interactions energy: -674.598 where: short stacking energy: -319.367 Base-Backbone interact. energy: -0.252 local terms energy: -305.940238 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -45.776 tors. eta vs tors. theta energy: -98.872 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1081.164852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.164852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.764852 (E_RNA) where: Base-Base interactions energy: -671.055 where: short stacking energy: -297.998 Base-Backbone interact. energy: -0.193 local terms energy: -287.516001 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -81.355 Dist. restrs. and SS energy: -122.400 (S_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: 349 Temperature: 1.000000 Total energy: -975.630768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.630768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.230768 (E_RNA) where: Base-Base interactions energy: -579.983 where: short stacking energy: -258.795 Base-Backbone interact. energy: -0.587 local terms energy: -272.660441 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -61.350 flat angles P-C4'-P energy: -47.307 tors. eta vs tors. theta energy: -65.427 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -896.484389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.484389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.084389 (E_RNA) where: Base-Base interactions energy: -523.852 where: short stacking energy: -225.315 Base-Backbone interact. energy: -0.555 local terms energy: -249.677765 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -58.833 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -930.915238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.915238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.515238 (E_RNA) where: Base-Base interactions energy: -549.541 where: short stacking energy: -244.466 Base-Backbone interact. energy: -0.415 local terms energy: -258.558888 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -67.839 Dist. restrs. and SS energy: -122.400 (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: 349 Temperature: 1.150000 Total energy: -911.779189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.779189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.379189 (E_RNA) where: Base-Base interactions energy: -546.968 where: short stacking energy: -242.939 Base-Backbone interact. energy: -0.789 local terms energy: -241.621794 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -58.010 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -756.870168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.870168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.270168 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -196.986 Base-Backbone interact. energy: -1.629 local terms energy: -207.398393 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -735.507455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.507455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.307455 (E_RNA) where: Base-Base interactions energy: -409.081 where: short stacking energy: -182.793 Base-Backbone interact. energy: -0.647 local terms energy: -210.579747 where: bonds (distance) C4'-P energy: -55.840 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -735.095073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.095073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.095073 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -189.795 Base-Backbone interact. energy: 2.658 local terms energy: -210.005299 where: bonds (distance) C4'-P energy: -58.115 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -687.524439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.524439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.324439 (E_RNA) where: Base-Base interactions energy: -366.646 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.824 local terms energy: -204.855012 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1095.999114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.999114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.599114 (E_RNA) where: Base-Base interactions energy: -688.585 where: short stacking energy: -297.830 Base-Backbone interact. energy: -0.957 local terms energy: -284.057596 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -63.948 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -83.626 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1071.403771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.403771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.603771 (E_RNA) where: Base-Base interactions energy: -658.224 where: short stacking energy: -293.291 Base-Backbone interact. energy: -0.698 local terms energy: -311.682407 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -62.000 flat angles C4'-P-C4' energy: -64.681 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -89.572 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -977.030565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.030565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.430565 (E_RNA) where: Base-Base interactions energy: -587.065 where: short stacking energy: -268.986 Base-Backbone interact. energy: 0.423 local terms energy: -269.788781 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -45.498 tors. eta vs tors. theta energy: -68.883 Dist. restrs. and SS energy: -120.600 (S_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: 350 Temperature: 1.050000 Total energy: -902.711190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.711190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.111190 (E_RNA) where: Base-Base interactions energy: -515.193 where: short stacking energy: -239.604 Base-Backbone interact. energy: -0.877 local terms energy: -266.041051 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -59.064 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -59.533 Dist. restrs. and SS energy: -120.600 (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: 350 Temperature: 1.100000 Total energy: -927.799831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.799831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.599831 (E_RNA) where: Base-Base interactions energy: -535.022 where: short stacking energy: -240.510 Base-Backbone interact. energy: -2.269 local terms energy: -275.308277 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -61.992 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -65.323 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -909.319718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.319718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.719718 (E_RNA) where: Base-Base interactions energy: -534.050 where: short stacking energy: -253.934 Base-Backbone interact. energy: -1.025 local terms energy: -253.644505 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -66.103 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -762.749307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.749307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.949307 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -185.269 Base-Backbone interact. energy: -2.411 local terms energy: -209.591649 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -748.148215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.148215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.748215 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -196.342 Base-Backbone interact. energy: -1.811 local terms energy: -209.788074 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -683.759357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.759357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.359357 (E_RNA) where: Base-Base interactions energy: -376.740 where: short stacking energy: -177.420 Base-Backbone interact. energy: 6.160 local terms energy: -199.779960 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -689.870297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.870297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.870297 (E_RNA) where: Base-Base interactions energy: -370.485 where: short stacking energy: -167.888 Base-Backbone interact. energy: 0.510 local terms energy: -202.895192 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -59.949 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1094.708351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.708351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.308351 (E_RNA) where: Base-Base interactions energy: -688.348 where: short stacking energy: -291.411 Base-Backbone interact. energy: 0.903 local terms energy: -284.863364 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -43.839 tors. eta vs tors. theta energy: -75.991 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1078.359275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.359275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.959275 (E_RNA) where: Base-Base interactions energy: -665.371 where: short stacking energy: -297.279 Base-Backbone interact. energy: -1.689 local terms energy: -306.899464 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -94.091 Dist. restrs. and SS energy: -104.400 (S_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: 351 Temperature: 1.000000 Total energy: -969.082716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.082716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.682716 (E_RNA) where: Base-Base interactions energy: -590.623 where: short stacking energy: -245.846 Base-Backbone interact. energy: -2.875 local terms energy: -253.185129 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -922.039366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.039366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.439366 (E_RNA) where: Base-Base interactions energy: -545.411 where: short stacking energy: -237.845 Base-Backbone interact. energy: 0.432 local terms energy: -256.460911 where: bonds (distance) C4'-P energy: -57.755 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -58.377 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -852.262938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.262938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.862938 (E_RNA) where: Base-Base interactions energy: -499.797 where: short stacking energy: -219.256 Base-Backbone interact. energy: -1.330 local terms energy: -228.736605 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -905.413413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.413413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.813413 (E_RNA) where: Base-Base interactions energy: -540.340 where: short stacking energy: -261.059 Base-Backbone interact. energy: 0.304 local terms energy: -244.776757 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -764.855064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.855064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.855064 (E_RNA) where: Base-Base interactions energy: -438.011 where: short stacking energy: -202.684 Base-Backbone interact. energy: -1.443 local terms energy: -208.401387 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -732.168127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.168127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.568127 (E_RNA) where: Base-Base interactions energy: -395.764 where: short stacking energy: -177.519 Base-Backbone interact. energy: 1.719 local terms energy: -226.523115 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: -111.600 (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: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -720.126877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.126877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126877 (E_RNA) where: Base-Base interactions energy: -392.758 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.956 local terms energy: -209.412059 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -702.639044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.639044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.039044 (E_RNA) where: Base-Base interactions energy: -386.086 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.823 local terms energy: -204.129897 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1096.207844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.207844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.607844 (E_RNA) where: Base-Base interactions energy: -685.338 where: short stacking energy: -300.086 Base-Backbone interact. energy: 1.367 local terms energy: -291.636887 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -63.120 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -81.104 Dist. restrs. and SS energy: -120.600 (S_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: 352 Temperature: 0.950000 Total energy: -1060.657067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.657067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.257067 (E_RNA) where: Base-Base interactions energy: -647.860 where: short stacking energy: -292.754 Base-Backbone interact. energy: -2.750 local terms energy: -305.646984 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -64.830 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -88.070 Dist. restrs. and SS energy: -104.400 (S_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: 352 Temperature: 1.000000 Total energy: -972.608981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.608981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.208981 (E_RNA) where: Base-Base interactions energy: -583.152 where: short stacking energy: -258.969 Base-Backbone interact. energy: -0.488 local terms energy: -266.568587 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -55.667 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -61.606 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -939.241691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.241691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.841691 (E_RNA) where: Base-Base interactions energy: -556.073 where: short stacking energy: -257.388 Base-Backbone interact. energy: -0.564 local terms energy: -260.204567 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -64.475 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -941.411145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.411145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.611145 (E_RNA) where: Base-Base interactions energy: -563.305 where: short stacking energy: -253.522 Base-Backbone interact. energy: -3.598 local terms energy: -255.708571 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -61.465 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -69.699 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -858.966898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.966898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.566898 (E_RNA) where: Base-Base interactions energy: -496.577 where: short stacking energy: -220.137 Base-Backbone interact. energy: -1.596 local terms energy: -238.393761 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -762.811979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.811979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.011979 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -210.996 Base-Backbone interact. energy: 4.539 local terms energy: -209.760419 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -735.986093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.986093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.986093 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -220.063 Base-Backbone interact. energy: -1.006 local terms energy: -190.400993 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: -117.000 (S_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: 352 Temperature: 1.300000 Total energy: -731.416554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.416554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.816554 (E_RNA) where: Base-Base interactions energy: -401.777 where: short stacking energy: -188.764 Base-Backbone interact. energy: -1.833 local terms energy: -207.206220 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -682.512128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.512128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.512128 (E_RNA) where: Base-Base interactions energy: -370.103 where: short stacking energy: -160.973 Base-Backbone interact. energy: 0.909 local terms energy: -196.318155 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1097.537001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.537001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.137001 (E_RNA) where: Base-Base interactions energy: -672.269 where: short stacking energy: -310.375 Base-Backbone interact. energy: -2.252 local terms energy: -300.615428 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -86.486 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1009.565255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.565255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.965255 (E_RNA) where: Base-Base interactions energy: -607.410 where: short stacking energy: -279.964 Base-Backbone interact. energy: 0.297 local terms energy: -281.851691 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -73.343 Dist. restrs. and SS energy: -120.600 (S_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: 353 Temperature: 1.000000 Total energy: -1051.813067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.813067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.213067 (E_RNA) where: Base-Base interactions energy: -655.872 where: short stacking energy: -289.995 Base-Backbone interact. energy: -2.453 local terms energy: -290.887359 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -47.207 tors. eta vs tors. theta energy: -89.384 Dist. restrs. and SS energy: -102.600 (S_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: 353 Temperature: 1.050000 Total energy: -949.727582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.727582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.127582 (E_RNA) where: Base-Base interactions energy: -557.843 where: short stacking energy: -247.606 Base-Backbone interact. energy: -0.620 local terms energy: -270.664291 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -73.977 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -966.579647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.579647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.779647 (E_RNA) where: Base-Base interactions energy: -581.861 where: short stacking energy: -273.563 Base-Backbone interact. energy: -1.587 local terms energy: -264.331372 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -78.149 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -833.519596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.519596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.119596 (E_RNA) where: Base-Base interactions energy: -475.674 where: short stacking energy: -215.331 Base-Backbone interact. energy: -0.517 local terms energy: -234.928730 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -761.368034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.368034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.568034 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -205.540 Base-Backbone interact. energy: 0.514 local terms energy: -210.407824 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -737.558616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.558616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.158616 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -191.014 Base-Backbone interact. energy: -1.231 local terms energy: -180.808514 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -710.335996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.335996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.335996 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -183.025 Base-Backbone interact. energy: 0.371 local terms energy: -186.558464 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -705.866997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.866997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.266997 (E_RNA) where: Base-Base interactions energy: -378.385 where: short stacking energy: -168.256 Base-Backbone interact. energy: 0.863 local terms energy: -207.744559 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1100.301167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.301167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.701167 (E_RNA) where: Base-Base interactions energy: -676.362 where: short stacking energy: -309.297 Base-Backbone interact. energy: -1.598 local terms energy: -301.740917 where: bonds (distance) C4'-P energy: -56.096 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -83.405 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1004.103538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.103538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.303538 (E_RNA) where: Base-Base interactions energy: -606.644 where: short stacking energy: -275.235 Base-Backbone interact. energy: -2.743 local terms energy: -275.916702 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -66.062 Dist. restrs. and SS energy: -118.800 (S_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: 354 Temperature: 1.000000 Total energy: -1042.769119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.769119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.169119 (E_RNA) where: Base-Base interactions energy: -640.535 where: short stacking energy: -294.702 Base-Backbone interact. energy: -0.120 local terms energy: -299.513467 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -90.056 Dist. restrs. and SS energy: -102.600 (S_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: 354 Temperature: 1.050000 Total energy: -953.134229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.134229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.534229 (E_RNA) where: Base-Base interactions energy: -558.149 where: short stacking energy: -255.674 Base-Backbone interact. energy: -1.605 local terms energy: -272.779884 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -65.485 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -64.764 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -928.008654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.008654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.408654 (E_RNA) where: Base-Base interactions energy: -563.292 where: short stacking energy: -256.215 Base-Backbone interact. energy: 1.245 local terms energy: -254.361765 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -67.473 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -854.349004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.349004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.749004 (E_RNA) where: Base-Base interactions energy: -496.833 where: short stacking energy: -226.815 Base-Backbone interact. energy: -1.777 local terms energy: -244.139079 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -58.375 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -767.871155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.871155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.471155 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -205.780 Base-Backbone interact. energy: -1.186 local terms energy: -219.159275 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -723.119918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.119918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.319918 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -186.123 Base-Backbone interact. energy: -1.105 local terms energy: -204.174195 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -738.576674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.576674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.776674 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -193.022 Base-Backbone interact. energy: -1.415 local terms energy: -213.310612 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -695.399251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.399251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.999251 (E_RNA) where: Base-Base interactions energy: -386.635 where: short stacking energy: -173.664 Base-Backbone interact. energy: -1.029 local terms energy: -185.335849 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1107.631773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.631773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.231773 (E_RNA) where: Base-Base interactions energy: -681.814 where: short stacking energy: -302.919 Base-Backbone interact. energy: -1.167 local terms energy: -302.250894 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -66.312 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -85.399 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1049.876465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.876465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.676465 (E_RNA) where: Base-Base interactions energy: -641.309 where: short stacking energy: -303.956 Base-Backbone interact. energy: -1.279 local terms energy: -301.088134 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -64.338 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -91.088 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -992.665405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.665405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.265405 (E_RNA) where: Base-Base interactions energy: -595.379 where: short stacking energy: -270.999 Base-Backbone interact. energy: -3.374 local terms energy: -271.512332 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -74.598 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -951.531195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.531195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.131195 (E_RNA) where: Base-Base interactions energy: -568.044 where: short stacking energy: -244.910 Base-Backbone interact. energy: -1.566 local terms energy: -259.521644 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -62.150 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -928.240039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.240039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.440039 (E_RNA) where: Base-Base interactions energy: -545.792 where: short stacking energy: -256.779 Base-Backbone interact. energy: 1.666 local terms energy: -265.314679 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -61.985 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -800.150408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.150408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.150408 (E_RNA) where: Base-Base interactions energy: -447.967 where: short stacking energy: -200.323 Base-Backbone interact. energy: -1.506 local terms energy: -233.676896 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -786.368259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.368259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.368259 (E_RNA) where: Base-Base interactions energy: -444.511 where: short stacking energy: -200.163 Base-Backbone interact. energy: -2.070 local terms energy: -222.786644 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -750.739346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.739346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.139346 (E_RNA) where: Base-Base interactions energy: -396.292 where: short stacking energy: -180.430 Base-Backbone interact. energy: -1.680 local terms energy: -232.167810 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -709.664738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.664738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.664738 (E_RNA) where: Base-Base interactions energy: -396.855 where: short stacking energy: -177.292 Base-Backbone interact. energy: -0.978 local terms energy: -194.831859 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -699.002229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.002229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.202229 (E_RNA) where: Base-Base interactions energy: -388.924 where: short stacking energy: -168.481 Base-Backbone interact. energy: 0.898 local terms energy: -192.176631 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1105.854888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.854888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.054888 (E_RNA) where: Base-Base interactions energy: -678.746 where: short stacking energy: -309.635 Base-Backbone interact. energy: -0.890 local terms energy: -307.418848 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -59.081 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -90.329 Dist. restrs. and SS energy: -118.800 (S_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: 356 Temperature: 0.950000 Total energy: -1063.573998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.573998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.973998 (E_RNA) where: Base-Base interactions energy: -646.686 where: short stacking energy: -295.860 Base-Backbone interact. energy: -1.739 local terms energy: -312.548574 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -60.353 flat angles C4'-P-C4' energy: -68.221 flat angles P-C4'-P energy: -44.262 tors. eta vs tors. theta energy: -89.355 Dist. restrs. and SS energy: -102.600 (S_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: 356 Temperature: 1.000000 Total energy: -1001.923038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.923038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.523038 (E_RNA) where: Base-Base interactions energy: -598.450 where: short stacking energy: -274.583 Base-Backbone interact. energy: -2.435 local terms energy: -278.637662 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -47.382 tors. eta vs tors. theta energy: -73.072 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -974.856226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.856226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.456226 (E_RNA) where: Base-Base interactions energy: -570.732 where: short stacking energy: -261.227 Base-Backbone interact. energy: -1.226 local terms energy: -280.498735 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -55.493 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -80.580 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -943.844647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.844647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.444647 (E_RNA) where: Base-Base interactions energy: -558.357 where: short stacking energy: -253.501 Base-Backbone interact. energy: -1.600 local terms energy: -261.487153 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -58.769 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -73.625 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -787.695209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.695209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.895209 (E_RNA) where: Base-Base interactions energy: -439.437 where: short stacking energy: -212.624 Base-Backbone interact. energy: -1.180 local terms energy: -228.277257 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: -118.800 (S_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: 356 Temperature: 1.200000 Total energy: -790.489281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.489281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.489281 (E_RNA) where: Base-Base interactions energy: -463.517 where: short stacking energy: -189.905 Base-Backbone interact. energy: -1.796 local terms energy: -208.176362 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -715.338481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.338481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.938481 (E_RNA) where: Base-Base interactions energy: -406.093 where: short stacking energy: -185.685 Base-Backbone interact. energy: -0.827 local terms energy: -195.019329 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -720.003534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.003534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.003534 (E_RNA) where: Base-Base interactions energy: -407.565 where: short stacking energy: -184.402 Base-Backbone interact. energy: -2.305 local terms energy: -193.133665 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -699.823800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.823800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.023800 (E_RNA) where: Base-Base interactions energy: -379.640 where: short stacking energy: -163.208 Base-Backbone interact. energy: 1.231 local terms energy: -202.614258 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1131.879914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.879914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.479914 (E_RNA) where: Base-Base interactions energy: -684.057 where: short stacking energy: -308.454 Base-Backbone interact. energy: -2.206 local terms energy: -323.216708 where: bonds (distance) C4'-P energy: -57.891 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -63.662 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -87.286 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1051.795081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.795081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.395081 (E_RNA) where: Base-Base interactions energy: -659.117 where: short stacking energy: -298.652 Base-Backbone interact. energy: -0.620 local terms energy: -287.657485 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -89.455 Dist. restrs. and SS energy: -104.400 (S_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: 357 Temperature: 1.000000 Total energy: -1008.397472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.397472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.997472 (E_RNA) where: Base-Base interactions energy: -604.732 where: short stacking energy: -275.084 Base-Backbone interact. energy: -2.987 local terms energy: -278.279200 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -46.961 tors. eta vs tors. theta energy: -72.621 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -948.747664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.747664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.347664 (E_RNA) where: Base-Base interactions energy: -556.273 where: short stacking energy: -246.672 Base-Backbone interact. energy: -1.078 local terms energy: -268.996349 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -43.212 tors. eta vs tors. theta energy: -65.386 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -946.019062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.019062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.219062 (E_RNA) where: Base-Base interactions energy: -555.542 where: short stacking energy: -242.671 Base-Backbone interact. energy: -0.996 local terms energy: -270.680811 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -70.595 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -813.362324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.362324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.762324 (E_RNA) where: Base-Base interactions energy: -460.070 where: short stacking energy: -201.763 Base-Backbone interact. energy: -2.551 local terms energy: -230.142004 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -795.179102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.179102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.179102 (E_RNA) where: Base-Base interactions energy: -456.555 where: short stacking energy: -221.931 Base-Backbone interact. energy: -1.553 local terms energy: -220.071135 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -737.226838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.226838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.226838 (E_RNA) where: Base-Base interactions energy: -384.926 where: short stacking energy: -176.944 Base-Backbone interact. energy: -0.513 local terms energy: -234.787325 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -740.074295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.074295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.474295 (E_RNA) where: Base-Base interactions energy: -400.242 where: short stacking energy: -173.878 Base-Backbone interact. energy: -0.879 local terms energy: -218.353717 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -61.777 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -728.745033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.745033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.945033 (E_RNA) where: Base-Base interactions energy: -395.074 where: short stacking energy: -180.950 Base-Backbone interact. energy: -1.026 local terms energy: -213.845080 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1109.747346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.747346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.147346 (E_RNA) where: Base-Base interactions energy: -681.490 where: short stacking energy: -317.067 Base-Backbone interact. energy: -1.817 local terms energy: -305.840674 where: bonds (distance) C4'-P energy: -54.991 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -66.547 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -88.975 Dist. restrs. and SS energy: -120.600 (S_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: -1062.629056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.629056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.429056 (E_RNA) where: Base-Base interactions energy: -658.507 where: short stacking energy: -289.586 Base-Backbone interact. energy: -1.120 local terms energy: -296.801641 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -55.720 flat angles C4'-P-C4' energy: -65.090 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -82.941 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1001.081303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.081303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.681303 (E_RNA) where: Base-Base interactions energy: -612.939 where: short stacking energy: -268.883 Base-Backbone interact. energy: -2.902 local terms energy: -262.840798 where: bonds (distance) C4'-P energy: -50.970 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -69.086 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -934.226022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.226022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.826022 (E_RNA) where: Base-Base interactions energy: -556.421 where: short stacking energy: -243.133 Base-Backbone interact. energy: -1.048 local terms energy: -254.356853 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -59.136 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -66.547 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -957.346474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.346474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.746474 (E_RNA) where: Base-Base interactions energy: -577.929 where: short stacking energy: -251.995 Base-Backbone interact. energy: -1.203 local terms energy: -257.615174 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -67.912 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -848.232514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.232514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.432514 (E_RNA) where: Base-Base interactions energy: -493.689 where: short stacking energy: -217.091 Base-Backbone interact. energy: -1.136 local terms energy: -234.607468 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -792.779001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.779001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.179001 (E_RNA) where: Base-Base interactions energy: -461.404 where: short stacking energy: -204.214 Base-Backbone interact. energy: -1.254 local terms energy: -209.520331 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -732.257042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.257042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.457042 (E_RNA) where: Base-Base interactions energy: -400.124 where: short stacking energy: -177.019 Base-Backbone interact. energy: -0.477 local terms energy: -212.856469 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: -118.800 (S_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: 358 Temperature: 1.300000 Total energy: -716.233887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.233887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.833887 (E_RNA) where: Base-Base interactions energy: -382.901 where: short stacking energy: -157.909 Base-Backbone interact. energy: 0.163 local terms energy: -220.096095 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -688.082163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.082163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.482163 (E_RNA) where: Base-Base interactions energy: -365.253 where: short stacking energy: -158.034 Base-Backbone interact. energy: 1.990 local terms energy: -204.219028 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -57.000 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1102.003649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.003649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.403649 (E_RNA) where: Base-Base interactions energy: -688.339 where: short stacking energy: -309.622 Base-Backbone interact. energy: -1.648 local terms energy: -291.416795 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -62.069 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -90.819 Dist. restrs. and SS energy: -120.600 (S_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: 359 Temperature: 0.950000 Total energy: -1065.506106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.506106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.906106 (E_RNA) where: Base-Base interactions energy: -658.894 where: short stacking energy: -305.655 Base-Backbone interact. energy: -0.830 local terms energy: -303.181543 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -62.858 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -90.371 Dist. restrs. and SS energy: -102.600 (S_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: 359 Temperature: 1.000000 Total energy: -984.296836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.296836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.696836 (E_RNA) where: Base-Base interactions energy: -583.938 where: short stacking energy: -258.854 Base-Backbone interact. energy: -1.387 local terms energy: -278.371529 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -64.859 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -65.215 Dist. restrs. and SS energy: -120.600 (S_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: 359 Temperature: 1.050000 Total energy: -984.520386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.520386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.120386 (E_RNA) where: Base-Base interactions energy: -603.210 where: short stacking energy: -262.813 Base-Backbone interact. energy: -0.724 local terms energy: -258.185949 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -70.944 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -950.530711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.530711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.730711 (E_RNA) where: Base-Base interactions energy: -564.918 where: short stacking energy: -239.939 Base-Backbone interact. energy: -1.357 local terms energy: -265.455558 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -69.758 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -860.470295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.470295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.070295 (E_RNA) where: Base-Base interactions energy: -492.039 where: short stacking energy: -220.868 Base-Backbone interact. energy: 0.023 local terms energy: -246.053581 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -55.748 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -812.519387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.519387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.119387 (E_RNA) where: Base-Base interactions energy: -459.742 where: short stacking energy: -211.889 Base-Backbone interact. energy: 0.506 local terms energy: -230.883946 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -53.013 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -729.808311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.808311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.208311 (E_RNA) where: Base-Base interactions energy: -385.285 where: short stacking energy: -164.151 Base-Backbone interact. energy: -1.996 local terms energy: -221.927600 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -697.171278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.171278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.771278 (E_RNA) where: Base-Base interactions energy: -390.825 where: short stacking energy: -168.910 Base-Backbone interact. energy: -2.568 local terms energy: -181.378385 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -667.982543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.982543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.582543 (E_RNA) where: Base-Base interactions energy: -368.840 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.864 local terms energy: -175.878394 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1095.442803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.442803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.042803 (E_RNA) where: Base-Base interactions energy: -677.321 where: short stacking energy: -302.567 Base-Backbone interact. energy: -2.458 local terms energy: -293.263509 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -87.489 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1049.384427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.384427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.584427 (E_RNA) where: Base-Base interactions energy: -639.399 where: short stacking energy: -299.187 Base-Backbone interact. energy: -0.697 local terms energy: -308.489144 where: bonds (distance) C4'-P energy: -58.082 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -62.741 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -90.018 Dist. restrs. and SS energy: -100.800 (S_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: 360 Temperature: 1.000000 Total energy: -992.179103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.179103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.779103 (E_RNA) where: Base-Base interactions energy: -594.919 where: short stacking energy: -266.129 Base-Backbone interact. energy: -0.782 local terms energy: -274.078029 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -40.943 tors. eta vs tors. theta energy: -67.753 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -991.412971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.412971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.012971 (E_RNA) where: Base-Base interactions energy: -605.277 where: short stacking energy: -263.058 Base-Backbone interact. energy: -1.026 local terms energy: -262.709979 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -66.675 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -931.049830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.049830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.649830 (E_RNA) where: Base-Base interactions energy: -554.456 where: short stacking energy: -253.630 Base-Backbone interact. energy: 0.838 local terms energy: -255.031136 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -45.064 tors. eta vs tors. theta energy: -58.534 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -841.890326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.890326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.290326 (E_RNA) where: Base-Base interactions energy: -492.339 where: short stacking energy: -217.227 Base-Backbone interact. energy: -0.389 local terms energy: -228.562407 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -56.124 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -787.955108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.955108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.555108 (E_RNA) where: Base-Base interactions energy: -452.628 where: short stacking energy: -204.303 Base-Backbone interact. energy: -0.198 local terms energy: -221.728601 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -705.560086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.560086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160086 (E_RNA) where: Base-Base interactions energy: -400.910 where: short stacking energy: -172.343 Base-Backbone interact. energy: 2.899 local terms energy: -194.149484 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -696.000600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.000600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.400600 (E_RNA) where: Base-Base interactions energy: -390.896 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.747 local terms energy: -183.758128 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -696.862838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.862838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.062838 (E_RNA) where: Base-Base interactions energy: -382.647 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.756 local terms energy: -194.660005 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1096.626632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.626632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.226632 (E_RNA) where: Base-Base interactions energy: -669.766 where: short stacking energy: -296.715 Base-Backbone interact. energy: -2.187 local terms energy: -302.273488 where: bonds (distance) C4'-P energy: -55.500 bonds (distance) P-C4' energy: -58.665 flat angles C4'-P-C4' energy: -62.657 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -85.411 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1064.626736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.626736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.426736 (E_RNA) where: Base-Base interactions energy: -642.221 where: short stacking energy: -294.426 Base-Backbone interact. energy: -2.481 local terms energy: -313.724834 where: bonds (distance) C4'-P energy: -62.331 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -82.780 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -991.957576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.957576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.357576 (E_RNA) where: Base-Base interactions energy: -605.939 where: short stacking energy: -263.312 Base-Backbone interact. energy: -0.960 local terms energy: -264.458976 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -63.199 Dist. restrs. and SS energy: -120.600 (S_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: 361 Temperature: 1.050000 Total energy: -982.350490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.350490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.750490 (E_RNA) where: Base-Base interactions energy: -594.235 where: short stacking energy: -245.020 Base-Backbone interact. energy: -0.016 local terms energy: -267.498950 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -62.500 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -920.535907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.535907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.735907 (E_RNA) where: Base-Base interactions energy: -529.909 where: short stacking energy: -235.494 Base-Backbone interact. energy: -0.178 local terms energy: -271.648120 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -71.608 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -864.722546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.722546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.722546 (E_RNA) where: Base-Base interactions energy: -511.963 where: short stacking energy: -221.706 Base-Backbone interact. energy: -0.625 local terms energy: -235.134755 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -61.815 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -758.845714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.845714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.445714 (E_RNA) where: Base-Base interactions energy: -414.540 where: short stacking energy: -187.398 Base-Backbone interact. energy: 2.002 local terms energy: -223.907873 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -714.764463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.764463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.764463 (E_RNA) where: Base-Base interactions energy: -407.048 where: short stacking energy: -182.253 Base-Backbone interact. energy: -0.087 local terms energy: -190.629062 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: -117.000 (S_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: 361 Temperature: 1.300000 Total energy: -702.767892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.767892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.967892 (E_RNA) where: Base-Base interactions energy: -394.650 where: short stacking energy: -171.703 Base-Backbone interact. energy: 3.887 local terms energy: -193.205078 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -720.604813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.604813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.404813 (E_RNA) where: Base-Base interactions energy: -388.840 where: short stacking energy: -175.423 Base-Backbone interact. energy: -1.369 local terms energy: -215.196112 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -60.447 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1106.919160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.919160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.319160 (E_RNA) where: Base-Base interactions energy: -675.452 where: short stacking energy: -313.110 Base-Backbone interact. energy: -3.594 local terms energy: -307.272544 where: bonds (distance) C4'-P energy: -54.440 bonds (distance) P-C4' energy: -57.805 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -93.234 Dist. restrs. and SS energy: -120.600 (S_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: 362 Temperature: 0.950000 Total energy: -1052.943052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.943052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.743052 (E_RNA) where: Base-Base interactions energy: -646.820 where: short stacking energy: -278.414 Base-Backbone interact. energy: -2.414 local terms energy: -297.509075 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -82.366 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1011.680150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.680150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.280150 (E_RNA) where: Base-Base interactions energy: -628.384 where: short stacking energy: -272.813 Base-Backbone interact. energy: -0.309 local terms energy: -260.587271 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -74.290 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -957.034502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.034502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.634502 (E_RNA) where: Base-Base interactions energy: -564.491 where: short stacking energy: -242.844 Base-Backbone interact. energy: -2.800 local terms energy: -267.344243 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -63.489 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -66.461 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -918.298880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.298880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.898880 (E_RNA) where: Base-Base interactions energy: -535.443 where: short stacking energy: -243.805 Base-Backbone interact. energy: -1.366 local terms energy: -259.090661 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -70.730 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -890.766825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.766825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.966825 (E_RNA) where: Base-Base interactions energy: -528.965 where: short stacking energy: -242.875 Base-Backbone interact. energy: -0.899 local terms energy: -242.102198 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -59.848 Dist. restrs. and SS energy: -118.800 (S_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: 362 Temperature: 1.200000 Total energy: -778.576581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.576581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.976581 (E_RNA) where: Base-Base interactions energy: -435.107 where: short stacking energy: -191.215 Base-Backbone interact. energy: 1.538 local terms energy: -224.407406 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -58.008 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -698.118844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.118844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.318844 (E_RNA) where: Base-Base interactions energy: -355.421 where: short stacking energy: -149.511 Base-Backbone interact. energy: -1.584 local terms energy: -222.313979 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -63.629 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: -118.800 (S_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: 362 Temperature: 1.300000 Total energy: -720.551651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.551651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.951651 (E_RNA) where: Base-Base interactions energy: -389.155 where: short stacking energy: -166.454 Base-Backbone interact. energy: 0.781 local terms energy: -211.576990 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -675.114263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.114263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.314263 (E_RNA) where: Base-Base interactions energy: -381.545 where: short stacking energy: -165.824 Base-Backbone interact. energy: -3.250 local terms energy: -171.518840 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1108.006697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.006697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.606697 (E_RNA) where: Base-Base interactions energy: -673.941 where: short stacking energy: -308.747 Base-Backbone interact. energy: -2.487 local terms energy: -309.179658 where: bonds (distance) C4'-P energy: -61.405 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -63.337 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -87.283 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1049.877100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.877100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.477100 (E_RNA) where: Base-Base interactions energy: -661.380 where: short stacking energy: -285.909 Base-Backbone interact. energy: -2.634 local terms energy: -281.463275 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -82.712 Dist. restrs. and SS energy: -104.400 (S_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: 363 Temperature: 1.000000 Total energy: -1003.276364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.276364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.676364 (E_RNA) where: Base-Base interactions energy: -612.588 where: short stacking energy: -254.957 Base-Backbone interact. energy: -0.752 local terms energy: -269.337107 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -62.646 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: -120.600 (S_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: 363 Temperature: 1.050000 Total energy: -940.505829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.505829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.105829 (E_RNA) where: Base-Base interactions energy: -546.052 where: short stacking energy: -241.514 Base-Backbone interact. energy: -1.414 local terms energy: -270.640211 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -65.954 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -909.712816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.712816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.312816 (E_RNA) where: Base-Base interactions energy: -538.353 where: short stacking energy: -231.338 Base-Backbone interact. energy: -0.829 local terms energy: -248.131223 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -57.935 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -887.850176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.850176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.450176 (E_RNA) where: Base-Base interactions energy: -527.331 where: short stacking energy: -224.305 Base-Backbone interact. energy: -4.592 local terms energy: -233.527245 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -59.347 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -774.038930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.038930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.038930 (E_RNA) where: Base-Base interactions energy: -430.150 where: short stacking energy: -191.749 Base-Backbone interact. energy: -1.329 local terms energy: -225.560242 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -742.441212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.441212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.241212 (E_RNA) where: Base-Base interactions energy: -396.416 where: short stacking energy: -192.335 Base-Backbone interact. energy: -0.234 local terms energy: -230.590710 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -671.271082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.271082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.671082 (E_RNA) where: Base-Base interactions energy: -354.994 where: short stacking energy: -156.479 Base-Backbone interact. energy: -2.373 local terms energy: -202.303389 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -672.462790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.462790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.662790 (E_RNA) where: Base-Base interactions energy: -356.484 where: short stacking energy: -151.437 Base-Backbone interact. energy: -2.015 local terms energy: -195.164159 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1099.302286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.302286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.702286 (E_RNA) where: Base-Base interactions energy: -677.430 where: short stacking energy: -304.632 Base-Backbone interact. energy: -0.860 local terms energy: -300.412668 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -63.169 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -84.877 Dist. restrs. and SS energy: -120.600 (S_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: 364 Temperature: 0.950000 Total energy: -1063.346012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.346012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.546012 (E_RNA) where: Base-Base interactions energy: -681.153 where: short stacking energy: -293.001 Base-Backbone interact. energy: -4.577 local terms energy: -276.815790 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -85.546 Dist. restrs. and SS energy: -100.800 (S_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: 364 Temperature: 1.000000 Total energy: -1013.316304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.316304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.916304 (E_RNA) where: Base-Base interactions energy: -603.292 where: short stacking energy: -269.491 Base-Backbone interact. energy: 1.781 local terms energy: -289.405822 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -48.770 tors. eta vs tors. theta energy: -77.478 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -947.665962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.665962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.265962 (E_RNA) where: Base-Base interactions energy: -561.224 where: short stacking energy: -244.216 Base-Backbone interact. energy: -0.580 local terms energy: -263.462725 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -60.707 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -73.304 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -933.742929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.742929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.942929 (E_RNA) where: Base-Base interactions energy: -552.354 where: short stacking energy: -245.083 Base-Backbone interact. energy: -1.626 local terms energy: -260.962963 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -68.383 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -890.737936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.737936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.737936 (E_RNA) where: Base-Base interactions energy: -524.788 where: short stacking energy: -237.183 Base-Backbone interact. energy: -2.052 local terms energy: -246.898306 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -64.088 Dist. restrs. and SS energy: -117.000 (S_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: 364 Temperature: 1.200000 Total energy: -763.252553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.252553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.652553 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -198.438 Base-Backbone interact. energy: 0.691 local terms energy: -223.106251 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -749.020964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.020964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.020964 (E_RNA) where: Base-Base interactions energy: -418.418 where: short stacking energy: -200.534 Base-Backbone interact. energy: -1.045 local terms energy: -212.557696 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: -117.000 (S_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: 364 Temperature: 1.300000 Total energy: -687.982523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.982523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.582523 (E_RNA) where: Base-Base interactions energy: -360.613 where: short stacking energy: -157.917 Base-Backbone interact. energy: 0.315 local terms energy: -205.284697 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -680.623217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.623217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.023217 (E_RNA) where: Base-Base interactions energy: -387.368 where: short stacking energy: -158.415 Base-Backbone interact. energy: 1.017 local terms energy: -173.672067 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1099.282923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.282923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.882923 (E_RNA) where: Base-Base interactions energy: -690.421 where: short stacking energy: -305.976 Base-Backbone interact. energy: -0.435 local terms energy: -286.026331 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -62.243 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -82.857 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1044.324281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.324281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.724281 (E_RNA) where: Base-Base interactions energy: -651.964 where: short stacking energy: -292.859 Base-Backbone interact. energy: -1.059 local terms energy: -288.701742 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -63.551 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -82.937 Dist. restrs. and SS energy: -102.600 (S_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: 365 Temperature: 1.000000 Total energy: -1030.933656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.933656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.333656 (E_RNA) where: Base-Base interactions energy: -617.892 where: short stacking energy: -271.126 Base-Backbone interact. energy: -6.251 local terms energy: -286.189901 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -61.036 flat angles C4'-P-C4' energy: -65.255 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -71.103 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -983.719482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.719482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.119482 (E_RNA) where: Base-Base interactions energy: -596.655 where: short stacking energy: -261.035 Base-Backbone interact. energy: -0.421 local terms energy: -266.043609 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -78.753 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -919.076283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.076283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.476283 (E_RNA) where: Base-Base interactions energy: -531.732 where: short stacking energy: -246.691 Base-Backbone interact. energy: -2.406 local terms energy: -264.339241 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -61.558 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -65.407 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -868.914639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.914639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.314639 (E_RNA) where: Base-Base interactions energy: -500.800 where: short stacking energy: -217.281 Base-Backbone interact. energy: -2.109 local terms energy: -245.405872 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -58.280 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -767.092234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.092234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.492234 (E_RNA) where: Base-Base interactions energy: -407.768 where: short stacking energy: -185.264 Base-Backbone interact. energy: 2.052 local terms energy: -240.776439 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -752.459956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.459956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.859956 (E_RNA) where: Base-Base interactions energy: -416.758 where: short stacking energy: -189.252 Base-Backbone interact. energy: 0.027 local terms energy: -215.129302 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: -120.600 (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: 365 Temperature: 1.300000 Total energy: -684.353064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.353064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.953064 (E_RNA) where: Base-Base interactions energy: -369.757 where: short stacking energy: -156.339 Base-Backbone interact. energy: 0.597 local terms energy: -192.793261 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -683.283421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.283421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.883421 (E_RNA) where: Base-Base interactions energy: -369.775 where: short stacking energy: -161.139 Base-Backbone interact. energy: -1.801 local terms energy: -189.307632 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1108.131416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.131416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.731416 (E_RNA) where: Base-Base interactions energy: -687.601 where: short stacking energy: -304.222 Base-Backbone interact. energy: -1.197 local terms energy: -296.933297 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -60.697 flat angles C4'-P-C4' energy: -63.864 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -79.812 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1040.098457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.098457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.698457 (E_RNA) where: Base-Base interactions energy: -628.370 where: short stacking energy: -295.372 Base-Backbone interact. energy: -2.120 local terms energy: -305.208214 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -86.011 Dist. restrs. and SS energy: -104.400 (S_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: 366 Temperature: 1.000000 Total energy: -1001.860381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.860381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.260381 (E_RNA) where: Base-Base interactions energy: -610.455 where: short stacking energy: -261.443 Base-Backbone interact. energy: -1.857 local terms energy: -268.948192 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -77.433 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -994.484863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.484863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.084863 (E_RNA) where: Base-Base interactions energy: -614.648 where: short stacking energy: -260.253 Base-Backbone interact. energy: -1.562 local terms energy: -255.875470 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -72.451 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -913.117814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.117814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.517814 (E_RNA) where: Base-Base interactions energy: -535.703 where: short stacking energy: -239.740 Base-Backbone interact. energy: -2.411 local terms energy: -254.403698 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -857.013251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.013251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.413251 (E_RNA) where: Base-Base interactions energy: -521.464 where: short stacking energy: -220.641 Base-Backbone interact. energy: -0.507 local terms energy: -214.442827 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -781.371045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.371045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.571045 (E_RNA) where: Base-Base interactions energy: -440.706 where: short stacking energy: -195.094 Base-Backbone interact. energy: -0.612 local terms energy: -221.253018 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -739.937308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.937308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.337308 (E_RNA) where: Base-Base interactions energy: -408.856 where: short stacking energy: -188.512 Base-Backbone interact. energy: -0.239 local terms energy: -210.243073 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: -120.600 (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: 366 Temperature: 1.300000 Total energy: -703.439710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.439710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.639710 (E_RNA) where: Base-Base interactions energy: -395.406 where: short stacking energy: -167.879 Base-Backbone interact. energy: 2.310 local terms energy: -191.544122 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -691.929901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.929901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.129901 (E_RNA) where: Base-Base interactions energy: -381.842 where: short stacking energy: -176.131 Base-Backbone interact. energy: 0.249 local terms energy: -191.537021 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1107.340301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.340301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.940301 (E_RNA) where: Base-Base interactions energy: -693.921 where: short stacking energy: -315.370 Base-Backbone interact. energy: -1.741 local terms energy: -289.278440 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -64.908 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -83.220 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1029.393589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.393589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.993589 (E_RNA) where: Base-Base interactions energy: -635.851 where: short stacking energy: -279.529 Base-Backbone interact. energy: -0.932 local terms energy: -288.210398 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -50.141 tors. eta vs tors. theta energy: -77.137 Dist. restrs. and SS energy: -104.400 (S_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: 367 Temperature: 1.000000 Total energy: -1018.649066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.649066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.049066 (E_RNA) where: Base-Base interactions energy: -618.671 where: short stacking energy: -256.424 Base-Backbone interact. energy: -1.697 local terms energy: -277.681001 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -72.964 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1021.657183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.657183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.257183 (E_RNA) where: Base-Base interactions energy: -623.533 where: short stacking energy: -267.535 Base-Backbone interact. energy: -0.552 local terms energy: -275.172549 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -54.942 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -70.244 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -913.610787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.610787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.010787 (E_RNA) where: Base-Base interactions energy: -532.361 where: short stacking energy: -240.805 Base-Backbone interact. energy: 0.377 local terms energy: -261.026372 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -66.608 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -873.920090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.920090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.320090 (E_RNA) where: Base-Base interactions energy: -522.399 where: short stacking energy: -225.497 Base-Backbone interact. energy: 1.383 local terms energy: -232.303700 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -56.392 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -797.752304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.752304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.152304 (E_RNA) where: Base-Base interactions energy: -453.548 where: short stacking energy: -205.647 Base-Backbone interact. energy: -1.754 local terms energy: -221.850294 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -744.614568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.614568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.214568 (E_RNA) where: Base-Base interactions energy: -410.968 where: short stacking energy: -193.368 Base-Backbone interact. energy: 0.116 local terms energy: -211.362262 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -674.540635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.540635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.540635 (E_RNA) where: Base-Base interactions energy: -357.286 where: short stacking energy: -152.852 Base-Backbone interact. energy: -1.415 local terms energy: -198.840198 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -667.780348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.780348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.980348 (E_RNA) where: Base-Base interactions energy: -371.067 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.875 local terms energy: -177.038568 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1102.599892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.599892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.999892 (E_RNA) where: Base-Base interactions energy: -674.573 where: short stacking energy: -301.296 Base-Backbone interact. energy: -1.245 local terms energy: -306.181209 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -61.372 flat angles C4'-P-C4' energy: -65.934 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -82.126 Dist. restrs. and SS energy: -120.600 (S_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: 368 Temperature: 0.950000 Total energy: -991.673393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.673393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.273393 (E_RNA) where: Base-Base interactions energy: -602.172 where: short stacking energy: -275.456 Base-Backbone interact. energy: -1.199 local terms energy: -283.902458 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -76.524 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1031.981264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.981264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.381264 (E_RNA) where: Base-Base interactions energy: -624.971 where: short stacking energy: -280.326 Base-Backbone interact. energy: 1.194 local terms energy: -287.603797 where: bonds (distance) C4'-P energy: -53.377 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -60.499 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -75.048 Dist. restrs. and SS energy: -120.600 (S_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: 368 Temperature: 1.050000 Total energy: -990.993898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.993898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.593898 (E_RNA) where: Base-Base interactions energy: -587.114 where: short stacking energy: -254.773 Base-Backbone interact. energy: -3.575 local terms energy: -277.905055 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -58.682 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -72.458 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -920.747414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.747414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.147414 (E_RNA) where: Base-Base interactions energy: -530.854 where: short stacking energy: -236.053 Base-Backbone interact. energy: -0.468 local terms energy: -268.825595 where: bonds (distance) C4'-P energy: -53.593 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -66.340 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -856.315460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.315460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.915460 (E_RNA) where: Base-Base interactions energy: -506.355 where: short stacking energy: -210.708 Base-Backbone interact. energy: -1.487 local terms energy: -226.074404 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -786.766006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.766006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.366006 (E_RNA) where: Base-Base interactions energy: -449.383 where: short stacking energy: -210.466 Base-Backbone interact. energy: 4.810 local terms energy: -219.793031 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -735.769108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.769108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.369108 (E_RNA) where: Base-Base interactions energy: -409.347 where: short stacking energy: -179.932 Base-Backbone interact. energy: -0.805 local terms energy: -203.217194 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -711.329823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.329823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.929823 (E_RNA) where: Base-Base interactions energy: -384.698 where: short stacking energy: -178.137 Base-Backbone interact. energy: -0.619 local terms energy: -203.613481 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -663.464796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.464796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.864796 (E_RNA) where: Base-Base interactions energy: -362.115 where: short stacking energy: -172.406 Base-Backbone interact. energy: -1.008 local terms energy: -188.741371 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1105.301981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.301981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.701981 (E_RNA) where: Base-Base interactions energy: -686.947 where: short stacking energy: -301.655 Base-Backbone interact. energy: -1.844 local terms energy: -295.911141 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -84.371 Dist. restrs. and SS energy: -120.600 (S_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: 369 Temperature: 0.950000 Total energy: -1030.776977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.776977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.376977 (E_RNA) where: Base-Base interactions energy: -650.712 where: short stacking energy: -288.078 Base-Backbone interact. energy: -2.040 local terms energy: -273.624379 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -77.513 Dist. restrs. and SS energy: -104.400 (S_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: -1035.665245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.665245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.265246 (E_RNA) where: Base-Base interactions energy: -628.407 where: short stacking energy: -276.643 Base-Backbone interact. energy: 0.685 local terms energy: -285.543858 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -62.998 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -82.377 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -984.332354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.332354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.932354 (E_RNA) where: Base-Base interactions energy: -580.271 where: short stacking energy: -253.858 Base-Backbone interact. energy: -3.710 local terms energy: -277.951586 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -71.245 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -915.972082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.972082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.172082 (E_RNA) where: Base-Base interactions energy: -555.778 where: short stacking energy: -257.605 Base-Backbone interact. energy: 2.341 local terms energy: -243.735704 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -889.133227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.133227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.533227 (E_RNA) where: Base-Base interactions energy: -524.435 where: short stacking energy: -243.253 Base-Backbone interact. energy: -0.166 local terms energy: -243.932547 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -757.532220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.532220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.532220 (E_RNA) where: Base-Base interactions energy: -443.077 where: short stacking energy: -188.475 Base-Backbone interact. energy: -1.905 local terms energy: -195.550143 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -734.116496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.116496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.516496 (E_RNA) where: Base-Base interactions energy: -390.074 where: short stacking energy: -170.654 Base-Backbone interact. energy: 1.041 local terms energy: -224.483600 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -738.498049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.498049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.698049 (E_RNA) where: Base-Base interactions energy: -429.390 where: short stacking energy: -193.703 Base-Backbone interact. energy: 6.675 local terms energy: -196.982881 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -670.048159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.048159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.048159 (E_RNA) where: Base-Base interactions energy: -357.835 where: short stacking energy: -154.133 Base-Backbone interact. energy: -2.986 local terms energy: -192.227495 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1108.455121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.455121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.855121 (E_RNA) where: Base-Base interactions energy: -691.585 where: short stacking energy: -307.092 Base-Backbone interact. energy: -2.279 local terms energy: -293.990433 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -63.654 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -80.734 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1042.429259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.429259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.829260 (E_RNA) where: Base-Base interactions energy: -650.590 where: short stacking energy: -292.473 Base-Backbone interact. energy: -0.731 local terms energy: -288.507299 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -62.921 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -72.244 Dist. restrs. and SS energy: -102.600 (S_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: 370 Temperature: 1.000000 Total energy: -1061.336987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.336987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.936987 (E_RNA) where: Base-Base interactions energy: -652.323 where: short stacking energy: -280.522 Base-Backbone interact. energy: -1.873 local terms energy: -284.741303 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -85.580 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -987.042504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.042504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.642504 (E_RNA) where: Base-Base interactions energy: -601.402 where: short stacking energy: -262.042 Base-Backbone interact. energy: -0.708 local terms energy: -262.532916 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -57.143 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -66.499 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -914.597593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.597593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.197593 (E_RNA) where: Base-Base interactions energy: -530.063 where: short stacking energy: -249.858 Base-Backbone interact. energy: -0.307 local terms energy: -261.827821 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -69.085 Dist. restrs. and SS energy: -122.400 (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: 370 Temperature: 1.150000 Total energy: -861.463514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.463514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.663514 (E_RNA) where: Base-Base interactions energy: -500.561 where: short stacking energy: -218.162 Base-Backbone interact. energy: -4.113 local terms energy: -237.988783 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -763.716827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.716827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.116827 (E_RNA) where: Base-Base interactions energy: -430.964 where: short stacking energy: -205.793 Base-Backbone interact. energy: 1.871 local terms energy: -214.024091 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -729.010296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.010296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.210296 (E_RNA) where: Base-Base interactions energy: -400.326 where: short stacking energy: -197.915 Base-Backbone interact. energy: -1.075 local terms energy: -208.808870 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -716.604665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.604665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.204665 (E_RNA) where: Base-Base interactions energy: -396.087 where: short stacking energy: -170.021 Base-Backbone interact. energy: 0.960 local terms energy: -199.078074 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -687.828459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.828459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.228459 (E_RNA) where: Base-Base interactions energy: -379.745 where: short stacking energy: -168.961 Base-Backbone interact. energy: -2.112 local terms energy: -194.371848 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1093.418316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.418316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.018316 (E_RNA) where: Base-Base interactions energy: -679.965 where: short stacking energy: -304.515 Base-Backbone interact. energy: -2.571 local terms energy: -288.482116 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -42.090 tors. eta vs tors. theta energy: -84.550 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1073.648576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.648576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.048576 (E_RNA) where: Base-Base interactions energy: -668.249 where: short stacking energy: -292.288 Base-Backbone interact. energy: -0.461 local terms energy: -284.338889 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -79.105 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1030.883612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.883612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.883612 (E_RNA) where: Base-Base interactions energy: -639.770 where: short stacking energy: -288.635 Base-Backbone interact. energy: -3.423 local terms energy: -288.691021 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -48.773 tors. eta vs tors. theta energy: -79.255 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1002.422840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.422840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.822840 (E_RNA) where: Base-Base interactions energy: -618.527 where: short stacking energy: -269.365 Base-Backbone interact. energy: -2.018 local terms energy: -261.277743 where: bonds (distance) C4'-P energy: -53.896 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -41.046 tors. eta vs tors. theta energy: -68.650 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -918.700764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.700764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.300764 (E_RNA) where: Base-Base interactions energy: -566.418 where: short stacking energy: -256.833 Base-Backbone interact. energy: -1.249 local terms energy: -228.633879 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -65.532 Dist. restrs. and SS energy: -122.400 (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: 371 Temperature: 1.150000 Total energy: -889.149658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.149658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.749658 (E_RNA) where: Base-Base interactions energy: -509.844 where: short stacking energy: -233.643 Base-Backbone interact. energy: -2.970 local terms energy: -253.935054 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -762.871535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.871535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.071535 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -190.222 Base-Backbone interact. energy: 0.378 local terms energy: -228.734744 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -54.066 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -725.312367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.312367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.912367 (E_RNA) where: Base-Base interactions energy: -390.796 where: short stacking energy: -164.328 Base-Backbone interact. energy: -1.211 local terms energy: -210.905224 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -736.984715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.984715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.384715 (E_RNA) where: Base-Base interactions energy: -410.863 where: short stacking energy: -194.712 Base-Backbone interact. energy: 0.227 local terms energy: -205.749088 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -661.358244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.358244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.158244 (E_RNA) where: Base-Base interactions energy: -370.620 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.032 local terms energy: -175.506132 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1108.517999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.517999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.117999 (E_RNA) where: Base-Base interactions energy: -685.015 where: short stacking energy: -303.131 Base-Backbone interact. energy: -2.328 local terms energy: -298.775333 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -65.611 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -81.151 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1082.490572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.490572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.090572 (E_RNA) where: Base-Base interactions energy: -675.491 where: short stacking energy: -289.249 Base-Backbone interact. energy: -0.861 local terms energy: -283.738512 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -76.563 Dist. restrs. and SS energy: -122.400 (S_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: 372 Temperature: 1.000000 Total energy: -1032.816476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.816476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.416476 (E_RNA) where: Base-Base interactions energy: -630.230 where: short stacking energy: -272.655 Base-Backbone interact. energy: -1.974 local terms energy: -278.212396 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -62.203 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -71.302 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1021.362624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.362624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.962624 (E_RNA) where: Base-Base interactions energy: -634.805 where: short stacking energy: -277.572 Base-Backbone interact. energy: -1.209 local terms energy: -280.948317 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -46.155 tors. eta vs tors. theta energy: -76.730 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -935.208846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.208846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.608846 (E_RNA) where: Base-Base interactions energy: -548.563 where: short stacking energy: -250.626 Base-Backbone interact. energy: 2.728 local terms energy: -268.774436 where: bonds (distance) C4'-P energy: -57.777 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -67.647 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -859.368812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.368812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.368812 (E_RNA) where: Base-Base interactions energy: -494.022 where: short stacking energy: -229.160 Base-Backbone interact. energy: 0.058 local terms energy: -248.405295 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -770.162373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.162373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.762373 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -184.405 Base-Backbone interact. energy: -1.179 local terms energy: -239.795847 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -736.735636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.735636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.335636 (E_RNA) where: Base-Base interactions energy: -403.496 where: short stacking energy: -174.209 Base-Backbone interact. energy: 0.135 local terms energy: -210.974564 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -703.246950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.246950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.846950 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -183.050 Base-Backbone interact. energy: 5.476 local terms energy: -187.281044 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -658.606462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.606462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.206462 (E_RNA) where: Base-Base interactions energy: -352.242 where: short stacking energy: -147.340 Base-Backbone interact. energy: -1.078 local terms energy: -191.885667 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -16.109 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1082.090963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.090963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.490963 (E_RNA) where: Base-Base interactions energy: -676.174 where: short stacking energy: -300.426 Base-Backbone interact. energy: -1.191 local terms energy: -284.125872 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -79.398 Dist. restrs. and SS energy: -120.600 (S_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: 373 Temperature: 0.950000 Total energy: -1070.321004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.321004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.921004 (E_RNA) where: Base-Base interactions energy: -664.001 where: short stacking energy: -286.488 Base-Backbone interact. energy: 0.532 local terms energy: -284.452361 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -80.536 Dist. restrs. and SS energy: -122.400 (S_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: 373 Temperature: 1.000000 Total energy: -1031.492293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.492293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.892293 (E_RNA) where: Base-Base interactions energy: -645.857 where: short stacking energy: -292.867 Base-Backbone interact. energy: -1.900 local terms energy: -263.135458 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -75.838 Dist. restrs. and SS energy: -120.600 (S_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: 373 Temperature: 1.050000 Total energy: -1025.722186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.722186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.522186 (E_RNA) where: Base-Base interactions energy: -645.955 where: short stacking energy: -295.213 Base-Backbone interact. energy: -1.108 local terms energy: -272.459109 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -80.704 Dist. restrs. and SS energy: -106.200 (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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -911.147801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.147801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.347801 (E_RNA) where: Base-Base interactions energy: -548.255 where: short stacking energy: -246.528 Base-Backbone interact. energy: -0.938 local terms energy: -243.154837 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -61.312 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -845.191252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.191252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.191252 (E_RNA) where: Base-Base interactions energy: -488.582 where: short stacking energy: -221.780 Base-Backbone interact. energy: -2.147 local terms energy: -237.462138 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -56.994 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -741.713607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.713607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.313607 (E_RNA) where: Base-Base interactions energy: -410.793 where: short stacking energy: -183.331 Base-Backbone interact. energy: -0.491 local terms energy: -208.029605 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -741.464595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.464595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.064595 (E_RNA) where: Base-Base interactions energy: -401.408 where: short stacking energy: -184.467 Base-Backbone interact. energy: -0.296 local terms energy: -217.361380 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -61.378 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -721.476665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.476665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.876665 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -178.944 Base-Backbone interact. energy: -0.233 local terms energy: -190.759862 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -703.767411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.767411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.167411 (E_RNA) where: Base-Base interactions energy: -388.063 where: short stacking energy: -177.777 Base-Backbone interact. energy: -2.471 local terms energy: -192.633966 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1079.908794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.908794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.308794 (E_RNA) where: Base-Base interactions energy: -664.881 where: short stacking energy: -294.619 Base-Backbone interact. energy: -0.424 local terms energy: -294.003937 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -56.477 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -80.871 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1061.101925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.101925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.501925 (E_RNA) where: Base-Base interactions energy: -653.859 where: short stacking energy: -282.637 Base-Backbone interact. energy: -2.933 local terms energy: -283.710829 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -75.238 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1035.242364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.242364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.642364 (E_RNA) where: Base-Base interactions energy: -643.937 where: short stacking energy: -282.418 Base-Backbone interact. energy: -2.767 local terms energy: -267.938275 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -41.807 tors. eta vs tors. theta energy: -76.260 Dist. restrs. and SS energy: -120.600 (S_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: 374 Temperature: 1.050000 Total energy: -999.827094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.827094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.827094 (E_RNA) where: Base-Base interactions energy: -622.956 where: short stacking energy: -274.325 Base-Backbone interact. energy: -2.666 local terms energy: -275.205871 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -65.196 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -76.812 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -908.929736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.929736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.129736 (E_RNA) where: Base-Base interactions energy: -545.375 where: short stacking energy: -245.897 Base-Backbone interact. energy: 0.122 local terms energy: -244.876038 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -874.432038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.432038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.032038 (E_RNA) where: Base-Base interactions energy: -496.731 where: short stacking energy: -219.324 Base-Backbone interact. energy: -1.037 local terms energy: -254.263864 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -59.795 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -730.941286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.941286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.941286 (E_RNA) where: Base-Base interactions energy: -408.506 where: short stacking energy: -205.309 Base-Backbone interact. energy: 0.968 local terms energy: -206.403588 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -724.188461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.188461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.788461 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -189.615 Base-Backbone interact. energy: 1.436 local terms energy: -211.101981 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -743.669908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.669908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.269908 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.988 local terms energy: -205.910938 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -687.269713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.269713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.469713 (E_RNA) where: Base-Base interactions energy: -389.690 where: short stacking energy: -165.494 Base-Backbone interact. energy: 2.849 local terms energy: -181.629247 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: -118.800 (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: 375 Temperature: 0.900000 Total energy: -1078.246385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.246385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.846385 (E_RNA) where: Base-Base interactions energy: -664.107 where: short stacking energy: -288.958 Base-Backbone interact. energy: -0.516 local terms energy: -291.222621 where: bonds (distance) C4'-P energy: -62.171 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -61.872 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -75.402 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1069.579447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.579447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.979447 (E_RNA) where: Base-Base interactions energy: -658.851 where: short stacking energy: -294.727 Base-Backbone interact. energy: -1.222 local terms energy: -288.907240 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -65.257 flat angles P-C4'-P energy: -48.868 tors. eta vs tors. theta energy: -77.928 Dist. restrs. and SS energy: -120.600 (S_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: 375 Temperature: 1.000000 Total energy: -1014.684254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.684254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.284254 (E_RNA) where: Base-Base interactions energy: -613.357 where: short stacking energy: -263.228 Base-Backbone interact. energy: -0.848 local terms energy: -278.079425 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -64.795 flat angles C4'-P-C4' energy: -61.760 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -72.328 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -995.027713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.027713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.227713 (E_RNA) where: Base-Base interactions energy: -610.848 where: short stacking energy: -272.946 Base-Backbone interact. energy: -0.564 local terms energy: -282.816213 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -59.278 flat angles P-C4'-P energy: -43.137 tors. eta vs tors. theta energy: -75.480 Dist. restrs. and SS energy: -100.800 (S_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: 375 Temperature: 1.100000 Total energy: -895.462159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.462159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.062159 (E_RNA) where: Base-Base interactions energy: -518.064 where: short stacking energy: -233.737 Base-Backbone interact. energy: -1.483 local terms energy: -253.515966 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -59.010 Dist. restrs. and SS energy: -122.400 (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: 375 Temperature: 1.150000 Total energy: -838.186165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.186165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.986165 (E_RNA) where: Base-Base interactions energy: -485.732 where: short stacking energy: -213.001 Base-Backbone interact. energy: -1.992 local terms energy: -235.261792 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: -115.200 (S_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: 375 Temperature: 1.200000 Total energy: -738.110234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.110234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.310234 (E_RNA) where: Base-Base interactions energy: -393.421 where: short stacking energy: -170.247 Base-Backbone interact. energy: 1.760 local terms energy: -227.649425 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -59.466 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -725.507367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.507367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.507367 (E_RNA) where: Base-Base interactions energy: -386.760 where: short stacking energy: -177.542 Base-Backbone interact. energy: -0.311 local terms energy: -221.436295 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: -117.000 (S_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: 375 Temperature: 1.300000 Total energy: -696.525999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.525999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.725999 (E_RNA) where: Base-Base interactions energy: -381.140 where: short stacking energy: -172.045 Base-Backbone interact. energy: -1.335 local terms energy: -195.251643 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -703.946761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.946761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.746761 (E_RNA) where: Base-Base interactions energy: -379.573 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.987 local terms energy: -208.186281 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: -115.200 (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: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1075.773979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.773979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.173979 (E_RNA) where: Base-Base interactions energy: -677.358 where: short stacking energy: -288.690 Base-Backbone interact. energy: -0.939 local terms energy: -276.876953 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -55.733 flat angles C4'-P-C4' energy: -62.786 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -73.091 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1070.461034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.461034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.061034 (E_RNA) where: Base-Base interactions energy: -653.225 where: short stacking energy: -281.657 Base-Backbone interact. energy: -0.792 local terms energy: -294.043839 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -79.624 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -981.811938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.811938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.011938 (E_RNA) where: Base-Base interactions energy: -591.603 where: short stacking energy: -254.566 Base-Backbone interact. energy: -1.029 local terms energy: -270.379516 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -59.001 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -72.072 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1001.917914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.917914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.317914 (E_RNA) where: Base-Base interactions energy: -616.027 where: short stacking energy: -280.346 Base-Backbone interact. energy: 1.088 local terms energy: -284.378819 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -78.976 Dist. restrs. and SS energy: -102.600 (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: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -908.709407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.709407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.109407 (E_RNA) where: Base-Base interactions energy: -535.755 where: short stacking energy: -242.896 Base-Backbone interact. energy: 0.579 local terms energy: -252.933048 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -61.185 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -868.037905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.037905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.437905 (E_RNA) where: Base-Base interactions energy: -501.184 where: short stacking energy: -212.347 Base-Backbone interact. energy: -2.187 local terms energy: -244.067174 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -56.236 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -748.142481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.142481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.742481 (E_RNA) where: Base-Base interactions energy: -404.760 where: short stacking energy: -183.844 Base-Backbone interact. energy: 0.790 local terms energy: -221.771980 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -754.300009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.300009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.700009 (E_RNA) where: Base-Base interactions energy: -420.738 where: short stacking energy: -189.855 Base-Backbone interact. energy: -0.952 local terms energy: -212.009499 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -700.204348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.204348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.804348 (E_RNA) where: Base-Base interactions energy: -394.710 where: short stacking energy: -172.960 Base-Backbone interact. energy: 1.097 local terms energy: -184.191732 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -716.713907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.713907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.713907 (E_RNA) where: Base-Base interactions energy: -399.783 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.835 local terms energy: -199.096100 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1088.497505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.497505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.497505 (E_RNA) where: Base-Base interactions energy: -672.906 where: short stacking energy: -280.868 Base-Backbone interact. energy: -1.925 local terms energy: -296.666676 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -60.456 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -80.897 Dist. restrs. and SS energy: -117.000 (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: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1070.831213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.831213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.431213 (E_RNA) where: Base-Base interactions energy: -651.394 where: short stacking energy: -287.376 Base-Backbone interact. energy: -1.669 local terms energy: -295.367927 where: bonds (distance) C4'-P energy: -57.451 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -78.702 Dist. restrs. and SS energy: -122.400 (S_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: 377 Temperature: 1.000000 Total energy: -987.498150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.498150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.098150 (E_RNA) where: Base-Base interactions energy: -597.578 where: short stacking energy: -260.617 Base-Backbone interact. energy: -1.067 local terms energy: -266.452472 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -58.305 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -69.284 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1021.148896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.148896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.748896 (E_RNA) where: Base-Base interactions energy: -638.283 where: short stacking energy: -286.981 Base-Backbone interact. energy: -0.499 local terms energy: -277.967117 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -88.675 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -931.122860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.122860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.522860 (E_RNA) where: Base-Base interactions energy: -546.820 where: short stacking energy: -250.806 Base-Backbone interact. energy: -1.286 local terms energy: -262.417331 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -65.719 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -875.048394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.048394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.448394 (E_RNA) where: Base-Base interactions energy: -500.100 where: short stacking energy: -209.525 Base-Backbone interact. energy: -1.399 local terms energy: -252.949631 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -57.617 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -767.019950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.019950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.219950 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -198.249 Base-Backbone interact. energy: -0.461 local terms energy: -223.488960 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -736.285110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.285110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.485110 (E_RNA) where: Base-Base interactions energy: -418.070 where: short stacking energy: -193.979 Base-Backbone interact. energy: 0.438 local terms energy: -199.852479 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -715.147172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.147172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.547172 (E_RNA) where: Base-Base interactions energy: -388.787 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.802 local terms energy: -204.958198 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -699.782972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.782972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.982972 (E_RNA) where: Base-Base interactions energy: -388.546 where: short stacking energy: -176.920 Base-Backbone interact. energy: -0.773 local terms energy: -191.663186 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1102.640986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.640986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.040986 (E_RNA) where: Base-Base interactions energy: -678.584 where: short stacking energy: -297.280 Base-Backbone interact. energy: -1.862 local terms energy: -301.594545 where: bonds (distance) C4'-P energy: -54.812 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -68.604 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -86.076 Dist. restrs. and SS energy: -120.600 (S_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: 378 Temperature: 0.950000 Total energy: -1051.443584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.443584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.643584 (E_RNA) where: Base-Base interactions energy: -646.666 where: short stacking energy: -279.150 Base-Backbone interact. energy: -0.039 local terms energy: -285.938911 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -77.126 Dist. restrs. and SS energy: -118.800 (S_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: 378 Temperature: 1.000000 Total energy: -1055.136329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.136329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.936329 (E_RNA) where: Base-Base interactions energy: -651.845 where: short stacking energy: -301.840 Base-Backbone interact. energy: 0.395 local terms energy: -306.486737 where: bonds (distance) C4'-P energy: -57.879 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -88.420 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -973.398012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.398012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.598012 (E_RNA) where: Base-Base interactions energy: -591.522 where: short stacking energy: -274.025 Base-Backbone interact. energy: -2.776 local terms energy: -260.300548 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -74.040 Dist. restrs. and SS energy: -118.800 (S_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: 378 Temperature: 1.100000 Total energy: -918.143061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.143061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.343061 (E_RNA) where: Base-Base interactions energy: -533.094 where: short stacking energy: -235.659 Base-Backbone interact. energy: -1.398 local terms energy: -264.851490 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -63.105 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -848.818186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.818186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.018186 (E_RNA) where: Base-Base interactions energy: -509.554 where: short stacking energy: -215.255 Base-Backbone interact. energy: -1.473 local terms energy: -218.992109 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: -118.800 (S_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: 378 Temperature: 1.200000 Total energy: -748.410918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.410918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.010918 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -190.423 Base-Backbone interact. energy: -2.118 local terms energy: -210.199464 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -56.137 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -743.624947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.624947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.824947 (E_RNA) where: Base-Base interactions energy: -423.495 where: short stacking energy: -193.060 Base-Backbone interact. energy: -2.080 local terms energy: -199.249662 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: -118.800 (S_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: 378 Temperature: 1.300000 Total energy: -714.049937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.049937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.649937 (E_RNA) where: Base-Base interactions energy: -413.550 where: short stacking energy: -183.964 Base-Backbone interact. energy: -1.319 local terms energy: -176.781467 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -693.368367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.368367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.768367 (E_RNA) where: Base-Base interactions energy: -380.102 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.473 local terms energy: -192.193683 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1104.525018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.525018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.125018 (E_RNA) where: Base-Base interactions energy: -667.860 where: short stacking energy: -304.637 Base-Backbone interact. energy: -0.931 local terms energy: -313.333732 where: bonds (distance) C4'-P energy: -60.474 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -65.935 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -90.173 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1051.688206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.688206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.888206 (E_RNA) where: Base-Base interactions energy: -658.720 where: short stacking energy: -285.193 Base-Backbone interact. energy: -2.676 local terms energy: -289.492553 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -88.529 Dist. restrs. and SS energy: -100.800 (S_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: 379 Temperature: 1.000000 Total energy: -1043.027997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.027997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.227997 (E_RNA) where: Base-Base interactions energy: -644.346 where: short stacking energy: -265.801 Base-Backbone interact. energy: -0.619 local terms energy: -279.263194 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -77.371 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -992.186546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.186546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.386546 (E_RNA) where: Base-Base interactions energy: -618.337 where: short stacking energy: -272.918 Base-Backbone interact. energy: -1.363 local terms energy: -253.685956 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -68.335 Dist. restrs. and SS energy: -118.800 (S_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: 379 Temperature: 1.100000 Total energy: -913.645252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.645252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.645252 (E_RNA) where: Base-Base interactions energy: -554.663 where: short stacking energy: -250.920 Base-Backbone interact. energy: 1.730 local terms energy: -243.711964 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -67.972 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -781.474254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.474254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.874254 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -206.738 Base-Backbone interact. energy: -1.476 local terms energy: -231.271179 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -59.379 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -832.003779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.003779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.403779 (E_RNA) where: Base-Base interactions energy: -498.953 where: short stacking energy: -209.320 Base-Backbone interact. energy: -0.335 local terms energy: -212.116205 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -753.137644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.137644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.737644 (E_RNA) where: Base-Base interactions energy: -424.240 where: short stacking energy: -175.620 Base-Backbone interact. energy: 0.895 local terms energy: -207.392599 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -719.102122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.102122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.302122 (E_RNA) where: Base-Base interactions energy: -401.687 where: short stacking energy: -179.707 Base-Backbone interact. energy: -0.136 local terms energy: -198.479263 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -679.093565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.093565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.493565 (E_RNA) where: Base-Base interactions energy: -356.530 where: short stacking energy: -142.584 Base-Backbone interact. energy: 3.366 local terms energy: -205.330245 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1103.889674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.889674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.489674 (E_RNA) where: Base-Base interactions energy: -670.668 where: short stacking energy: -303.712 Base-Backbone interact. energy: -1.497 local terms energy: -309.324276 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -87.268 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1053.572703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.572703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.572703 (E_RNA) where: Base-Base interactions energy: -637.860 where: short stacking energy: -291.421 Base-Backbone interact. energy: -1.226 local terms energy: -315.486312 where: bonds (distance) C4'-P energy: -57.042 bonds (distance) P-C4' energy: -59.965 flat angles C4'-P-C4' energy: -64.929 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -89.508 Dist. restrs. and SS energy: -99.000 (S_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: 380 Temperature: 1.000000 Total energy: -1024.878396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.878396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.278396 (E_RNA) where: Base-Base interactions energy: -622.927 where: short stacking energy: -261.200 Base-Backbone interact. energy: -3.227 local terms energy: -278.125018 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -76.831 Dist. restrs. and SS energy: -120.600 (S_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: 380 Temperature: 1.050000 Total energy: -1000.155992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.155992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.755992 (E_RNA) where: Base-Base interactions energy: -606.299 where: short stacking energy: -260.985 Base-Backbone interact. energy: -0.466 local terms energy: -270.990899 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -70.177 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -925.814465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.814465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.214465 (E_RNA) where: Base-Base interactions energy: -545.348 where: short stacking energy: -233.159 Base-Backbone interact. energy: 2.417 local terms energy: -262.283048 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -59.496 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -64.070 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -816.858675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.858675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.458675 (E_RNA) where: Base-Base interactions energy: -475.759 where: short stacking energy: -201.688 Base-Backbone interact. energy: -1.386 local terms energy: -217.314422 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -848.299940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.299940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.899940 (E_RNA) where: Base-Base interactions energy: -503.900 where: short stacking energy: -200.859 Base-Backbone interact. energy: -0.766 local terms energy: -221.234238 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -736.600649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.600649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.800649 (E_RNA) where: Base-Base interactions energy: -414.267 where: short stacking energy: -182.606 Base-Backbone interact. energy: 4.858 local terms energy: -208.391513 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -696.094289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.094289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.694289 (E_RNA) where: Base-Base interactions energy: -381.051 where: short stacking energy: -166.323 Base-Backbone interact. energy: -1.301 local terms energy: -191.342617 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -697.897675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.897675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.097675 (E_RNA) where: Base-Base interactions energy: -393.803 where: short stacking energy: -151.409 Base-Backbone interact. energy: -1.682 local terms energy: -183.611780 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1082.859785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.859785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.259785 (E_RNA) where: Base-Base interactions energy: -656.081 where: short stacking energy: -282.654 Base-Backbone interact. energy: -0.485 local terms energy: -305.693475 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -57.201 flat angles C4'-P-C4' energy: -64.338 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -82.965 Dist. restrs. and SS energy: -120.600 (S_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: 381 Temperature: 0.950000 Total energy: -1050.219555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.219555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.819555 (E_RNA) where: Base-Base interactions energy: -650.223 where: short stacking energy: -307.406 Base-Backbone interact. energy: -0.415 local terms energy: -295.181963 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -45.601 tors. eta vs tors. theta energy: -82.824 Dist. restrs. and SS energy: -104.400 (S_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: -1034.788597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.788597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.188597 (E_RNA) where: Base-Base interactions energy: -627.340 where: short stacking energy: -277.818 Base-Backbone interact. energy: -3.895 local terms energy: -282.953280 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -60.439 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -78.454 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -945.788384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.788384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.188384 (E_RNA) where: Base-Base interactions energy: -573.859 where: short stacking energy: -268.167 Base-Backbone interact. energy: 0.681 local terms energy: -252.009792 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -973.283850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.283850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.683850 (E_RNA) where: Base-Base interactions energy: -592.130 where: short stacking energy: -259.060 Base-Backbone interact. energy: 0.114 local terms energy: -260.667687 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -63.927 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -68.018 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -830.282918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.282918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.882918 (E_RNA) where: Base-Base interactions energy: -479.200 where: short stacking energy: -210.671 Base-Backbone interact. energy: -1.492 local terms energy: -227.190632 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -842.618362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.618362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.018362 (E_RNA) where: Base-Base interactions energy: -513.722 where: short stacking energy: -214.061 Base-Backbone interact. energy: 0.098 local terms energy: -208.393469 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -735.385556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.385556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.785556 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -188.910 Base-Backbone interact. energy: -0.732 local terms energy: -211.028636 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -704.195146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.195146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.195146 (E_RNA) where: Base-Base interactions energy: -388.337 where: short stacking energy: -174.000 Base-Backbone interact. energy: 0.374 local terms energy: -199.232572 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: -117.000 (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: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -709.226035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.226035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.626035 (E_RNA) where: Base-Base interactions energy: -389.954 where: short stacking energy: -161.080 Base-Backbone interact. energy: -1.844 local terms energy: -196.828096 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1108.074785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.074785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.474785 (E_RNA) where: Base-Base interactions energy: -685.158 where: short stacking energy: -302.897 Base-Backbone interact. energy: -2.686 local terms energy: -299.630067 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -88.459 Dist. restrs. and SS energy: -120.600 (S_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: 382 Temperature: 0.950000 Total energy: -1049.578952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.578952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.378952 (E_RNA) where: Base-Base interactions energy: -647.783 where: short stacking energy: -291.680 Base-Backbone interact. energy: -1.014 local terms energy: -294.582256 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -61.640 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -83.140 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1038.752074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.752074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.352074 (E_RNA) where: Base-Base interactions energy: -631.140 where: short stacking energy: -270.814 Base-Backbone interact. energy: -2.524 local terms energy: -282.688511 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -61.233 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: -73.588 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -953.741375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.741375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.341375 (E_RNA) where: Base-Base interactions energy: -561.749 where: short stacking energy: -261.672 Base-Backbone interact. energy: -1.259 local terms energy: -268.332797 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -69.459 Dist. restrs. and SS energy: -122.400 (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: 382 Temperature: 1.100000 Total energy: -932.962633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.962633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.362633 (E_RNA) where: Base-Base interactions energy: -562.825 where: short stacking energy: -244.338 Base-Backbone interact. energy: -2.180 local terms energy: -247.357133 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -64.939 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -817.344011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.344011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.544011 (E_RNA) where: Base-Base interactions energy: -469.699 where: short stacking energy: -203.974 Base-Backbone interact. energy: 2.066 local terms energy: -230.911307 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: -118.800 (S_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: 382 Temperature: 1.200000 Total energy: -819.188131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.188131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.588131 (E_RNA) where: Base-Base interactions energy: -461.170 where: short stacking energy: -209.518 Base-Backbone interact. energy: -0.771 local terms energy: -236.646859 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -745.572611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.572611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.972611 (E_RNA) where: Base-Base interactions energy: -407.852 where: short stacking energy: -180.200 Base-Backbone interact. energy: -1.561 local terms energy: -215.558966 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -702.936992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.936992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.336992 (E_RNA) where: Base-Base interactions energy: -387.812 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.688 local terms energy: -193.837034 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -689.537689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.537689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.937689 (E_RNA) where: Base-Base interactions energy: -379.064 where: short stacking energy: -172.760 Base-Backbone interact. energy: 0.729 local terms energy: -190.601915 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1101.123274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.123274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.723274 (E_RNA) where: Base-Base interactions energy: -668.947 where: short stacking energy: -301.157 Base-Backbone interact. energy: -3.709 local terms energy: -306.067660 where: bonds (distance) C4'-P energy: -58.408 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -86.308 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1041.478419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.478419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.078419 (E_RNA) where: Base-Base interactions energy: -634.081 where: short stacking energy: -286.851 Base-Backbone interact. energy: -1.662 local terms energy: -301.335412 where: bonds (distance) C4'-P energy: -56.571 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -66.259 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -89.829 Dist. restrs. and SS energy: -104.400 (S_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: 383 Temperature: 1.000000 Total energy: -1012.086845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.086845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.686845 (E_RNA) where: Base-Base interactions energy: -627.355 where: short stacking energy: -267.692 Base-Backbone interact. energy: -1.051 local terms energy: -261.280330 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -55.694 flat angles C4'-P-C4' energy: -60.769 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -60.737 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -942.934205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.934205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.134205 (E_RNA) where: Base-Base interactions energy: -547.406 where: short stacking energy: -258.931 Base-Backbone interact. energy: -1.543 local terms energy: -275.185968 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -69.316 Dist. restrs. and SS energy: -118.800 (S_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: -949.121209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.121209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.521209 (E_RNA) where: Base-Base interactions energy: -556.660 where: short stacking energy: -238.990 Base-Backbone interact. energy: 6.570 local terms energy: -278.431055 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -43.106 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -841.496720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.496720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.696720 (E_RNA) where: Base-Base interactions energy: -499.372 where: short stacking energy: -240.824 Base-Backbone interact. energy: 0.050 local terms energy: -223.374169 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -56.972 Dist. restrs. and SS energy: -118.800 (S_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: 383 Temperature: 1.200000 Total energy: -795.405501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.405501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.805501 (E_RNA) where: Base-Base interactions energy: -449.476 where: short stacking energy: -215.494 Base-Backbone interact. energy: -0.069 local terms energy: -225.260511 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -54.719 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -728.574643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.574643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.574643 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -187.093 Base-Backbone interact. energy: -0.627 local terms energy: -202.615087 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: -117.000 (S_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: 383 Temperature: 1.300000 Total energy: -714.582372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.582372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.782372 (E_RNA) where: Base-Base interactions energy: -390.363 where: short stacking energy: -184.373 Base-Backbone interact. energy: 0.386 local terms energy: -205.804828 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -705.823321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.823321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.823321 (E_RNA) where: Base-Base interactions energy: -406.318 where: short stacking energy: -189.976 Base-Backbone interact. energy: 0.130 local terms energy: -182.635643 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1113.934596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.934596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.534596 (E_RNA) where: Base-Base interactions energy: -672.905 where: short stacking energy: -299.840 Base-Backbone interact. energy: -2.919 local terms energy: -315.711209 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -63.886 flat angles C4'-P-C4' energy: -61.314 flat angles P-C4'-P energy: -48.692 tors. eta vs tors. theta energy: -89.606 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1034.467425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.467425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.067425 (E_RNA) where: Base-Base interactions energy: -629.906 where: short stacking energy: -282.397 Base-Backbone interact. energy: -0.432 local terms energy: -299.728994 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -62.073 flat angles P-C4'-P energy: -51.434 tors. eta vs tors. theta energy: -83.396 Dist. restrs. and SS energy: -104.400 (S_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: -1019.653545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.653545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.253545 (E_RNA) where: Base-Base interactions energy: -628.398 where: short stacking energy: -257.240 Base-Backbone interact. energy: -1.056 local terms energy: -267.798647 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -69.676 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -958.738451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.738451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.138451 (E_RNA) where: Base-Base interactions energy: -552.663 where: short stacking energy: -259.458 Base-Backbone interact. energy: -1.818 local terms energy: -283.657028 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -69.602 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -968.133644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.133644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.733644 (E_RNA) where: Base-Base interactions energy: -586.753 where: short stacking energy: -250.301 Base-Backbone interact. energy: -3.606 local terms energy: -255.373938 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -64.475 Dist. restrs. and SS energy: -122.400 (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: 384 Temperature: 1.150000 Total energy: -833.788846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.788846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.788846 (E_RNA) where: Base-Base interactions energy: -489.819 where: short stacking energy: -217.076 Base-Backbone interact. energy: -1.076 local terms energy: -225.894429 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: -117.000 (S_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: 384 Temperature: 1.200000 Total energy: -808.852275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.852275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.852275 (E_RNA) where: Base-Base interactions energy: -466.293 where: short stacking energy: -219.492 Base-Backbone interact. energy: -2.159 local terms energy: -223.400019 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -744.326874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.326874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.526874 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -186.826 Base-Backbone interact. energy: -1.837 local terms energy: -207.922465 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -715.641071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.641071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.041071 (E_RNA) where: Base-Base interactions energy: -405.333 where: short stacking energy: -193.690 Base-Backbone interact. energy: -1.337 local terms energy: -188.370829 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -703.461322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.461322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.061322 (E_RNA) where: Base-Base interactions energy: -375.949 where: short stacking energy: -165.408 Base-Backbone interact. energy: 0.547 local terms energy: -205.659637 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1109.345402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.345402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.945402 (E_RNA) where: Base-Base interactions energy: -695.158 where: short stacking energy: -314.353 Base-Backbone interact. energy: -1.914 local terms energy: -289.873944 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -88.389 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1050.534104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.534104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.534104 (E_RNA) where: Base-Base interactions energy: -649.507 where: short stacking energy: -273.425 Base-Backbone interact. energy: -0.913 local terms energy: -283.114327 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -58.350 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -78.561 Dist. restrs. and SS energy: -117.000 (S_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: 385 Temperature: 1.000000 Total energy: -1021.637665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.637665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.237665 (E_RNA) where: Base-Base interactions energy: -634.165 where: short stacking energy: -288.858 Base-Backbone interact. energy: -0.647 local terms energy: -282.425290 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -84.455 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -957.830102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.830102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.430102 (E_RNA) where: Base-Base interactions energy: -569.750 where: short stacking energy: -252.257 Base-Backbone interact. energy: -0.243 local terms energy: -265.437188 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -69.281 Dist. restrs. and SS energy: -122.400 (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: 385 Temperature: 1.100000 Total energy: -968.399784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.399784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.999784 (E_RNA) where: Base-Base interactions energy: -592.417 where: short stacking energy: -259.660 Base-Backbone interact. energy: -1.311 local terms energy: -252.272609 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -71.028 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -841.425048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.425048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.025048 (E_RNA) where: Base-Base interactions energy: -481.256 where: short stacking energy: -223.152 Base-Backbone interact. energy: -1.027 local terms energy: -236.742608 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -862.945941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.945941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.345941 (E_RNA) where: Base-Base interactions energy: -512.067 where: short stacking energy: -225.715 Base-Backbone interact. energy: -1.209 local terms energy: -229.069512 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -56.766 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -720.307654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.307654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.307654 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -180.484 Base-Backbone interact. energy: 0.623 local terms energy: -188.811009 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -710.152822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.152822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.552822 (E_RNA) where: Base-Base interactions energy: -399.166 where: short stacking energy: -184.967 Base-Backbone interact. energy: -1.170 local terms energy: -189.216073 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -689.514352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.514352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.114352 (E_RNA) where: Base-Base interactions energy: -381.579 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.399 local terms energy: -194.136322 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1073.908072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.908072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.308072 (E_RNA) where: Base-Base interactions energy: -661.782 where: short stacking energy: -288.407 Base-Backbone interact. energy: -2.000 local terms energy: -289.525349 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -65.168 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -75.729 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1099.467658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.467658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.067658 (E_RNA) where: Base-Base interactions energy: -666.208 where: short stacking energy: -307.398 Base-Backbone interact. energy: -0.703 local terms energy: -310.156464 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -67.719 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -87.926 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1029.630379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.630379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.830379 (E_RNA) where: Base-Base interactions energy: -632.716 where: short stacking energy: -278.245 Base-Backbone interact. energy: -0.396 local terms energy: -295.718459 where: bonds (distance) C4'-P energy: -60.268 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -65.899 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -86.162 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -939.204585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.204585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.604585 (E_RNA) where: Base-Base interactions energy: -558.615 where: short stacking energy: -251.708 Base-Backbone interact. energy: -1.621 local terms energy: -258.368344 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -62.107 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -72.293 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1003.455005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.455005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.855005 (E_RNA) where: Base-Base interactions energy: -601.937 where: short stacking energy: -258.374 Base-Backbone interact. energy: -1.897 local terms energy: -279.020645 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -49.502 tors. eta vs tors. theta energy: -63.392 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -848.398315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.398315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.998315 (E_RNA) where: Base-Base interactions energy: -501.881 where: short stacking energy: -238.397 Base-Backbone interact. energy: -0.802 local terms energy: -223.315030 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -807.149924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.149924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.349924 (E_RNA) where: Base-Base interactions energy: -469.965 where: short stacking energy: -204.136 Base-Backbone interact. energy: -2.349 local terms energy: -216.036200 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -760.038976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.038976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.038976 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -193.196 Base-Backbone interact. energy: 1.465 local terms energy: -203.197136 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: -117.000 (S_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: 386 Temperature: 1.300000 Total energy: -711.449769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.449769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.849769 (E_RNA) where: Base-Base interactions energy: -378.152 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.883 local terms energy: -211.814344 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -709.959099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.959099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.359099 (E_RNA) where: Base-Base interactions energy: -391.018 where: short stacking energy: -178.473 Base-Backbone interact. energy: -0.886 local terms energy: -197.454922 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1088.366496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.366496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.566496 (E_RNA) where: Base-Base interactions energy: -668.640 where: short stacking energy: -288.767 Base-Backbone interact. energy: -3.789 local terms energy: -297.137691 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -60.445 flat angles C4'-P-C4' energy: -61.853 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -77.681 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1099.767735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.767735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.367735 (E_RNA) where: Base-Base interactions energy: -686.010 where: short stacking energy: -306.848 Base-Backbone interact. energy: -1.827 local terms energy: -289.530074 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -59.952 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -87.160 Dist. restrs. and SS energy: -122.400 (S_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: 387 Temperature: 1.000000 Total energy: -1043.164359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.164359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.764359 (E_RNA) where: Base-Base interactions energy: -653.028 where: short stacking energy: -300.493 Base-Backbone interact. energy: 2.014 local terms energy: -287.749954 where: bonds (distance) C4'-P energy: -54.376 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -86.452 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -996.263668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.263668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.663668 (E_RNA) where: Base-Base interactions energy: -611.670 where: short stacking energy: -270.712 Base-Backbone interact. energy: 0.230 local terms energy: -264.223027 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -69.807 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -910.352413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.352413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.952413 (E_RNA) where: Base-Base interactions energy: -545.629 where: short stacking energy: -249.405 Base-Backbone interact. energy: -0.981 local terms energy: -241.343259 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -840.456449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.456449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.056449 (E_RNA) where: Base-Base interactions energy: -468.010 where: short stacking energy: -215.095 Base-Backbone interact. energy: -2.291 local terms energy: -247.755662 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -55.553 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -766.394187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.394187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.394187 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -196.315 Base-Backbone interact. energy: -1.212 local terms energy: -216.958223 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -724.635467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.635467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.235467 (E_RNA) where: Base-Base interactions energy: -400.172 where: short stacking energy: -190.788 Base-Backbone interact. energy: -0.865 local terms energy: -201.197907 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -732.080691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.080691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.680691 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -182.973 Base-Backbone interact. energy: -0.597 local terms energy: -196.367469 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -693.397995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.397995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.797995 (E_RNA) where: Base-Base interactions energy: -382.357 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.793 local terms energy: -189.648269 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: -120.600 (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: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1084.994210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.994210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.594210 (E_RNA) where: Base-Base interactions energy: -684.163 where: short stacking energy: -279.848 Base-Backbone interact. energy: -0.993 local terms energy: -277.438423 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -62.679 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -77.278 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1086.169135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.169135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.569135 (E_RNA) where: Base-Base interactions energy: -671.956 where: short stacking energy: -301.549 Base-Backbone interact. energy: -2.177 local terms energy: -291.436320 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -84.461 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1036.609807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.609807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.409807 (E_RNA) where: Base-Base interactions energy: -638.015 where: short stacking energy: -297.461 Base-Backbone interact. energy: -0.522 local terms energy: -291.872705 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -62.648 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -87.300 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -989.564042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.564042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.164042 (E_RNA) where: Base-Base interactions energy: -608.775 where: short stacking energy: -265.970 Base-Backbone interact. energy: -2.695 local terms energy: -255.693963 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -64.143 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -65.501 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -921.933661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.933661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.533661 (E_RNA) where: Base-Base interactions energy: -540.492 where: short stacking energy: -248.707 Base-Backbone interact. energy: -1.758 local terms energy: -257.283897 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -66.920 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -819.398631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.398631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.798631 (E_RNA) where: Base-Base interactions energy: -469.863 where: short stacking energy: -189.359 Base-Backbone interact. energy: -1.519 local terms energy: -227.417332 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -59.021 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -758.620537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.620537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.420537 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -194.790 Base-Backbone interact. energy: -0.899 local terms energy: -220.091243 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -724.510184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.510184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.110184 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -194.799 Base-Backbone interact. energy: -0.732 local terms energy: -179.334457 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -717.658036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.658036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.258036 (E_RNA) where: Base-Base interactions energy: -391.303 where: short stacking energy: -180.043 Base-Backbone interact. energy: 0.023 local terms energy: -212.977786 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -725.183217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.183217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.783217 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -178.645 Base-Backbone interact. energy: 1.086 local terms energy: -200.093853 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1087.316763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.316763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.716763 (E_RNA) where: Base-Base interactions energy: -686.358 where: short stacking energy: -280.258 Base-Backbone interact. energy: -2.533 local terms energy: -277.826059 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -61.930 flat angles P-C4'-P energy: -39.550 tors. eta vs tors. theta energy: -78.600 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1078.656380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.656380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.856380 (E_RNA) where: Base-Base interactions energy: -669.288 where: short stacking energy: -296.168 Base-Backbone interact. energy: 0.631 local terms energy: -291.198718 where: bonds (distance) C4'-P energy: -55.812 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -45.860 tors. eta vs tors. theta energy: -81.705 Dist. restrs. and SS energy: -118.800 (S_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: 389 Temperature: 1.000000 Total energy: -1048.654510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.654510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.254510 (E_RNA) where: Base-Base interactions energy: -662.412 where: short stacking energy: -287.862 Base-Backbone interact. energy: 0.080 local terms energy: -281.923200 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -60.698 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -89.804 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1007.196924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.196924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.796924 (E_RNA) where: Base-Base interactions energy: -622.491 where: short stacking energy: -268.014 Base-Backbone interact. energy: -1.994 local terms energy: -260.311209 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -70.343 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -909.822666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.822666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.222666 (E_RNA) where: Base-Base interactions energy: -537.657 where: short stacking energy: -237.506 Base-Backbone interact. energy: -1.803 local terms energy: -249.762289 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -57.026 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -847.188813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.188813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.588813 (E_RNA) where: Base-Base interactions energy: -482.026 where: short stacking energy: -230.536 Base-Backbone interact. energy: 0.656 local terms energy: -245.219359 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -57.149 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -738.360772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.360772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.760772 (E_RNA) where: Base-Base interactions energy: -409.036 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.577 local terms energy: -208.147739 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: -120.600 (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: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -758.907669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.907669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.307669 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -189.501 Base-Backbone interact. energy: -2.262 local terms energy: -223.523487 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: -120.600 (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: 389 Temperature: 1.300000 Total energy: -715.249375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.249375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.249375 (E_RNA) where: Base-Base interactions energy: -391.826 where: short stacking energy: -181.158 Base-Backbone interact. energy: -0.881 local terms energy: -205.542977 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: -117.000 (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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -713.320714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.320714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.720714 (E_RNA) where: Base-Base interactions energy: -389.760 where: short stacking energy: -173.678 Base-Backbone interact. energy: -3.112 local terms energy: -199.848747 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1088.712633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.712633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.312633 (E_RNA) where: Base-Base interactions energy: -660.049 where: short stacking energy: -293.414 Base-Backbone interact. energy: -2.374 local terms energy: -303.889923 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -85.086 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1066.382716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.382716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.982716 (E_RNA) where: Base-Base interactions energy: -659.326 where: short stacking energy: -287.131 Base-Backbone interact. energy: -0.242 local terms energy: -284.415141 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -64.762 flat angles P-C4'-P energy: -42.551 tors. eta vs tors. theta energy: -68.959 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1060.434413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.434413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.034413 (E_RNA) where: Base-Base interactions energy: -661.638 where: short stacking energy: -291.112 Base-Backbone interact. energy: -1.879 local terms energy: -292.517647 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -86.176 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -990.393777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.393777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.793777 (E_RNA) where: Base-Base interactions energy: -610.069 where: short stacking energy: -267.925 Base-Backbone interact. energy: -1.239 local terms energy: -258.485491 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -71.408 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -900.368740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.368740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.768740 (E_RNA) where: Base-Base interactions energy: -527.881 where: short stacking energy: -237.246 Base-Backbone interact. energy: -0.362 local terms energy: -251.525914 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -55.210 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -837.124500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.124500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.524500 (E_RNA) where: Base-Base interactions energy: -476.898 where: short stacking energy: -224.877 Base-Backbone interact. energy: -0.031 local terms energy: -239.595576 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -774.798903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.798903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.998903 (E_RNA) where: Base-Base interactions energy: -433.648 where: short stacking energy: -186.537 Base-Backbone interact. energy: 5.108 local terms energy: -227.459159 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -739.870329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.870329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.270329 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -171.515 Base-Backbone interact. energy: 0.103 local terms energy: -205.368145 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -705.330995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.330995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.530995 (E_RNA) where: Base-Base interactions energy: -388.000 where: short stacking energy: -161.622 Base-Backbone interact. energy: -1.254 local terms energy: -197.276827 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -687.123310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.123310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.723310 (E_RNA) where: Base-Base interactions energy: -385.284 where: short stacking energy: -158.590 Base-Backbone interact. energy: 0.795 local terms energy: -180.234488 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -29.105 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1104.578427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.578427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.178427 (E_RNA) where: Base-Base interactions energy: -688.756 where: short stacking energy: -303.124 Base-Backbone interact. energy: -0.927 local terms energy: -292.494644 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -60.929 flat angles P-C4'-P energy: -45.829 tors. eta vs tors. theta energy: -79.000 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1048.995440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.995440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.795440 (E_RNA) where: Base-Base interactions energy: -654.811 where: short stacking energy: -286.176 Base-Backbone interact. energy: -2.666 local terms energy: -285.319234 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -79.047 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1042.518255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.518255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.718255 (E_RNA) where: Base-Base interactions energy: -639.472 where: short stacking energy: -288.966 Base-Backbone interact. energy: -2.201 local terms energy: -282.045387 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -82.415 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -937.408264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.408264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.008264 (E_RNA) where: Base-Base interactions energy: -563.363 where: short stacking energy: -256.568 Base-Backbone interact. energy: 0.046 local terms energy: -251.691316 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -66.740 Dist. restrs. and SS energy: -122.400 (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: 391 Temperature: 1.100000 Total energy: -973.344025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.344025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.944025 (E_RNA) where: Base-Base interactions energy: -607.160 where: short stacking energy: -269.157 Base-Backbone interact. energy: -0.553 local terms energy: -243.230395 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -70.526 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -811.054630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.054630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.654630 (E_RNA) where: Base-Base interactions energy: -467.331 where: short stacking energy: -199.441 Base-Backbone interact. energy: 0.246 local terms energy: -221.569406 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -790.704225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.704225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.904225 (E_RNA) where: Base-Base interactions energy: -447.233 where: short stacking energy: -184.604 Base-Backbone interact. energy: -1.719 local terms energy: -222.952415 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -728.144834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.144834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.744834 (E_RNA) where: Base-Base interactions energy: -391.117 where: short stacking energy: -176.713 Base-Backbone interact. energy: -0.651 local terms energy: -213.976918 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -711.285602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.285602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.885602 (E_RNA) where: Base-Base interactions energy: -396.126 where: short stacking energy: -174.053 Base-Backbone interact. energy: -1.187 local terms energy: -200.572942 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -707.920451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.920451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.720451 (E_RNA) where: Base-Base interactions energy: -403.077 where: short stacking energy: -171.886 Base-Backbone interact. energy: -3.092 local terms energy: -186.551323 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1080.207480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.207480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.607480 (E_RNA) where: Base-Base interactions energy: -675.305 where: short stacking energy: -298.475 Base-Backbone interact. energy: -1.017 local terms energy: -283.285427 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -62.783 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -82.690 Dist. restrs. and SS energy: -120.600 (S_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: 392 Temperature: 0.950000 Total energy: -1056.522703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.522703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.322703 (E_RNA) where: Base-Base interactions energy: -641.638 where: short stacking energy: -287.701 Base-Backbone interact. energy: -1.835 local terms energy: -306.849129 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -61.898 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -86.464 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1054.565112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.565112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.765112 (E_RNA) where: Base-Base interactions energy: -658.657 where: short stacking energy: -281.669 Base-Backbone interact. energy: -1.259 local terms energy: -275.849419 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -64.230 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -75.029 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -949.321319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.321319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.921319 (E_RNA) where: Base-Base interactions energy: -553.570 where: short stacking energy: -242.752 Base-Backbone interact. energy: -0.444 local terms energy: -272.907401 where: bonds (distance) C4'-P energy: -61.178 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -70.104 Dist. restrs. and SS energy: -122.400 (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: 392 Temperature: 1.100000 Total energy: -990.479666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.479666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.879666 (E_RNA) where: Base-Base interactions energy: -619.506 where: short stacking energy: -265.330 Base-Backbone interact. energy: -2.249 local terms energy: -248.124711 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -72.314 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -824.452992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.452992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.652992 (E_RNA) where: Base-Base interactions energy: -477.812 where: short stacking energy: -225.818 Base-Backbone interact. energy: -1.017 local terms energy: -226.823944 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -56.348 Dist. restrs. and SS energy: -118.800 (S_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: 392 Temperature: 1.200000 Total energy: -821.324012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.324012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.724012 (E_RNA) where: Base-Base interactions energy: -487.322 where: short stacking energy: -228.576 Base-Backbone interact. energy: 5.324 local terms energy: -227.725735 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: -111.600 (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: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -728.256821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.256821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.256821 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -179.833 Base-Backbone interact. energy: -1.316 local terms energy: -213.167404 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -60.193 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: -117.000 (S_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: 392 Temperature: 1.300000 Total energy: -757.621475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.621475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.221475 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -176.309 Base-Backbone interact. energy: -1.224 local terms energy: -222.760622 where: bonds (distance) C4'-P energy: -58.957 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -659.678997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.678997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.878997 (E_RNA) where: Base-Base interactions energy: -356.960 where: short stacking energy: -145.281 Base-Backbone interact. energy: -0.233 local terms energy: -183.686304 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1092.988998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.988998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.388998 (E_RNA) where: Base-Base interactions energy: -674.268 where: short stacking energy: -306.563 Base-Backbone interact. energy: -2.042 local terms energy: -296.078349 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -62.855 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -84.631 Dist. restrs. and SS energy: -120.600 (S_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: 393 Temperature: 0.950000 Total energy: -1056.000901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.000901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.600902 (E_RNA) where: Base-Base interactions energy: -657.790 where: short stacking energy: -297.831 Base-Backbone interact. energy: -1.748 local terms energy: -292.063126 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -63.231 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -89.459 Dist. restrs. and SS energy: -104.400 (S_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: 393 Temperature: 1.000000 Total energy: -1045.354912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.354912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.954912 (E_RNA) where: Base-Base interactions energy: -654.202 where: short stacking energy: -297.110 Base-Backbone interact. energy: -3.142 local terms energy: -265.611190 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -75.638 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -984.288694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.288694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.688694 (E_RNA) where: Base-Base interactions energy: -619.165 where: short stacking energy: -267.327 Base-Backbone interact. energy: -1.942 local terms energy: -242.581440 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -68.520 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -925.764075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.764075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.964075 (E_RNA) where: Base-Base interactions energy: -557.299 where: short stacking energy: -257.864 Base-Backbone interact. energy: -1.401 local terms energy: -248.263848 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -67.066 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -824.800133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.800133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.000133 (E_RNA) where: Base-Base interactions energy: -474.744 where: short stacking energy: -229.014 Base-Backbone interact. energy: -1.394 local terms energy: -229.861891 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -53.953 Dist. restrs. and SS energy: -118.800 (S_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: -806.031435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.031435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.231435 (E_RNA) where: Base-Base interactions energy: -468.499 where: short stacking energy: -212.241 Base-Backbone interact. energy: -3.515 local terms energy: -215.217742 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -57.418 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -806.200513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.200513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.600513 (E_RNA) where: Base-Base interactions energy: -456.011 where: short stacking energy: -215.599 Base-Backbone interact. energy: -0.983 local terms energy: -228.606041 where: bonds (distance) C4'-P energy: -57.808 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -55.703 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -728.788156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.788156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.188156 (E_RNA) where: Base-Base interactions energy: -412.520 where: short stacking energy: -166.446 Base-Backbone interact. energy: 0.671 local terms energy: -196.339486 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -700.976330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.976330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.976330 (E_RNA) where: Base-Base interactions energy: -381.011 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.064 local terms energy: -202.901616 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1096.815354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.815354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.415354 (E_RNA) where: Base-Base interactions energy: -668.661 where: short stacking energy: -307.135 Base-Backbone interact. energy: -1.758 local terms energy: -303.995980 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -64.700 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -85.834 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1058.398689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.398689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.998689 (E_RNA) where: Base-Base interactions energy: -652.676 where: short stacking energy: -282.225 Base-Backbone interact. energy: -1.698 local terms energy: -299.624558 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -62.205 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -82.086 Dist. restrs. and SS energy: -104.400 (S_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: 394 Temperature: 1.000000 Total energy: -1049.759707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.759707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.359707 (E_RNA) where: Base-Base interactions energy: -652.809 where: short stacking energy: -296.376 Base-Backbone interact. energy: -0.487 local terms energy: -274.063985 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -79.674 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1004.542533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.542533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.942533 (E_RNA) where: Base-Base interactions energy: -614.536 where: short stacking energy: -271.553 Base-Backbone interact. energy: -2.110 local terms energy: -267.295981 where: bonds (distance) C4'-P energy: -53.565 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -951.567739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.567739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.967739 (E_RNA) where: Base-Base interactions energy: -562.809 where: short stacking energy: -261.919 Base-Backbone interact. energy: 0.977 local terms energy: -269.135777 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -67.025 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -818.839057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.839057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.839057 (E_RNA) where: Base-Base interactions energy: -467.112 where: short stacking energy: -205.238 Base-Backbone interact. energy: 0.211 local terms energy: -234.938605 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -60.348 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -818.084112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.084112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.684112 (E_RNA) where: Base-Base interactions energy: -484.229 where: short stacking energy: -201.877 Base-Backbone interact. energy: -0.022 local terms energy: -211.433227 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -785.925839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.925839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.325839 (E_RNA) where: Base-Base interactions energy: -440.633 where: short stacking energy: -192.892 Base-Backbone interact. energy: -0.119 local terms energy: -224.574417 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -718.025592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.025592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.825592 (E_RNA) where: Base-Base interactions energy: -394.738 where: short stacking energy: -177.949 Base-Backbone interact. energy: -2.172 local terms energy: -205.915483 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -694.015707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.015707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.015707 (E_RNA) where: Base-Base interactions energy: -394.657 where: short stacking energy: -174.053 Base-Backbone interact. energy: -0.317 local terms energy: -182.041920 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1103.894480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.894480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.494480 (E_RNA) where: Base-Base interactions energy: -675.313 where: short stacking energy: -294.278 Base-Backbone interact. energy: -4.107 local terms energy: -302.074056 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -59.247 flat angles C4'-P-C4' energy: -68.443 flat angles P-C4'-P energy: -48.976 tors. eta vs tors. theta energy: -78.535 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1051.839407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.839407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.639407 (E_RNA) where: Base-Base interactions energy: -654.540 where: short stacking energy: -298.903 Base-Backbone interact. energy: -0.884 local terms energy: -290.215928 where: bonds (distance) C4'-P energy: -54.114 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -61.659 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -84.387 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1036.718457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.718457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.318457 (E_RNA) where: Base-Base interactions energy: -639.783 where: short stacking energy: -276.600 Base-Backbone interact. energy: -4.050 local terms energy: -270.485819 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -77.841 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1003.756886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.756886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.356886 (E_RNA) where: Base-Base interactions energy: -611.436 where: short stacking energy: -264.668 Base-Backbone interact. energy: -1.657 local terms energy: -268.264387 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -58.031 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -70.063 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -956.682921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.682921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.282921 (E_RNA) where: Base-Base interactions energy: -565.551 where: short stacking energy: -270.677 Base-Backbone interact. energy: 2.468 local terms energy: -271.199661 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -77.985 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -801.495332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.495332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.895332 (E_RNA) where: Base-Base interactions energy: -448.330 where: short stacking energy: -209.000 Base-Backbone interact. energy: 1.309 local terms energy: -233.874835 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -57.765 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -813.907799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.907799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.507799 (E_RNA) where: Base-Base interactions energy: -490.480 where: short stacking energy: -217.851 Base-Backbone interact. energy: 0.203 local terms energy: -201.230199 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -816.243889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.243889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.443889 (E_RNA) where: Base-Base interactions energy: -473.618 where: short stacking energy: -221.183 Base-Backbone interact. energy: -2.264 local terms energy: -221.562163 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -54.018 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -758.551396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.551396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.151396 (E_RNA) where: Base-Base interactions energy: -445.962 where: short stacking energy: -195.087 Base-Backbone interact. energy: 7.237 local terms energy: -197.425521 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -694.070189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.070189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.270189 (E_RNA) where: Base-Base interactions energy: -379.456 where: short stacking energy: -153.846 Base-Backbone interact. energy: -2.042 local terms energy: -193.772748 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: -118.800 (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: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1065.109873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.109873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.509873 (E_RNA) where: Base-Base interactions energy: -661.769 where: short stacking energy: -289.038 Base-Backbone interact. energy: -5.740 local terms energy: -295.000516 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -61.592 flat angles P-C4'-P energy: -44.954 tors. eta vs tors. theta energy: -79.658 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1098.103199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.103199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.503199 (E_RNA) where: Base-Base interactions energy: -682.412 where: short stacking energy: -305.011 Base-Backbone interact. energy: -0.630 local terms energy: -294.460660 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -50.420 tors. eta vs tors. theta energy: -83.545 Dist. restrs. and SS energy: -120.600 (S_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: 396 Temperature: 1.000000 Total energy: -1029.959640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.959640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.559640 (E_RNA) where: Base-Base interactions energy: -626.391 where: short stacking energy: -269.069 Base-Backbone interact. energy: -1.775 local terms energy: -279.392889 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -60.024 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -69.048 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1037.875691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.875691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.075691 (E_RNA) where: Base-Base interactions energy: -661.134 where: short stacking energy: -288.184 Base-Backbone interact. energy: 1.464 local terms energy: -259.404878 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -70.133 Dist. restrs. and SS energy: -118.800 (S_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: -956.117943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.117943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.517943 (E_RNA) where: Base-Base interactions energy: -567.566 where: short stacking energy: -265.093 Base-Backbone interact. energy: -1.730 local terms energy: -266.221788 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -69.312 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -796.791031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.791031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.391031 (E_RNA) where: Base-Base interactions energy: -447.439 where: short stacking energy: -198.676 Base-Backbone interact. energy: -1.939 local terms energy: -225.013339 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -831.101152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.101152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.701152 (E_RNA) where: Base-Base interactions energy: -467.595 where: short stacking energy: -211.475 Base-Backbone interact. energy: -1.458 local terms energy: -239.648481 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -797.318041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.318041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.318041 (E_RNA) where: Base-Base interactions energy: -461.604 where: short stacking energy: -207.742 Base-Backbone interact. energy: -0.421 local terms energy: -218.292895 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -718.551607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.551607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.951607 (E_RNA) where: Base-Base interactions energy: -410.464 where: short stacking energy: -168.037 Base-Backbone interact. energy: 0.727 local terms energy: -197.214317 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -711.131078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.131078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.331078 (E_RNA) where: Base-Base interactions energy: -399.520 where: short stacking energy: -175.228 Base-Backbone interact. energy: -1.814 local terms energy: -190.997364 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: -118.800 (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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1052.009539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.009539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.009539 (E_RNA) where: Base-Base interactions energy: -652.090 where: short stacking energy: -286.428 Base-Backbone interact. energy: -1.901 local terms energy: -299.017850 where: bonds (distance) C4'-P energy: -58.425 bonds (distance) P-C4' energy: -59.674 flat angles C4'-P-C4' energy: -61.493 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -79.303 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1027.705858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.705858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.305858 (E_RNA) where: Base-Base interactions energy: -624.373 where: short stacking energy: -268.631 Base-Backbone interact. energy: -1.964 local terms energy: -278.968875 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -71.605 Dist. restrs. and SS energy: -122.400 (S_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: 397 Temperature: 1.000000 Total energy: -1087.348021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.348021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.948021 (E_RNA) where: Base-Base interactions energy: -667.544 where: short stacking energy: -294.651 Base-Backbone interact. energy: -1.791 local terms energy: -295.613013 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -57.171 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -84.780 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1026.476329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.476329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.076329 (E_RNA) where: Base-Base interactions energy: -627.192 where: short stacking energy: -282.859 Base-Backbone interact. energy: 1.481 local terms energy: -278.364513 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -58.677 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -73.569 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -946.428229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.428229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.828229 (E_RNA) where: Base-Base interactions energy: -571.884 where: short stacking energy: -266.306 Base-Backbone interact. energy: -0.793 local terms energy: -253.151179 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -60.932 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -69.766 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -789.338803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.338803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.938803 (E_RNA) where: Base-Base interactions energy: -451.792 where: short stacking energy: -194.579 Base-Backbone interact. energy: -0.083 local terms energy: -215.063523 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -802.280056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.280056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.280056 (E_RNA) where: Base-Base interactions energy: -447.592 where: short stacking energy: -193.872 Base-Backbone interact. energy: -2.078 local terms energy: -235.610239 where: bonds (distance) C4'-P energy: -56.798 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: -117.000 (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: 397 Temperature: 1.250000 Total energy: -788.889221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.889221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.489221 (E_RNA) where: Base-Base interactions energy: -439.153 where: short stacking energy: -200.244 Base-Backbone interact. energy: -1.437 local terms energy: -225.899026 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -702.425004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.425004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.625004 (E_RNA) where: Base-Base interactions energy: -383.271 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.719 local terms energy: -199.635255 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -701.762492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.762492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.962492 (E_RNA) where: Base-Base interactions energy: -383.098 where: short stacking energy: -163.494 Base-Backbone interact. energy: -1.580 local terms energy: -198.284319 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: -118.800 (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: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1061.449262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.449262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.849262 (E_RNA) where: Base-Base interactions energy: -663.796 where: short stacking energy: -300.458 Base-Backbone interact. energy: -2.044 local terms energy: -293.009251 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -82.089 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1031.812909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.812909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.412909 (E_RNA) where: Base-Base interactions energy: -639.199 where: short stacking energy: -273.128 Base-Backbone interact. energy: -0.471 local terms energy: -269.743222 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -47.514 tors. eta vs tors. theta energy: -70.716 Dist. restrs. and SS energy: -122.400 (S_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: 398 Temperature: 1.000000 Total energy: -1069.232689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.232689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.432689 (E_RNA) where: Base-Base interactions energy: -663.608 where: short stacking energy: -297.674 Base-Backbone interact. energy: -0.022 local terms energy: -286.803359 where: bonds (distance) C4'-P energy: -55.370 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -80.288 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1007.148665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.148665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.348665 (E_RNA) where: Base-Base interactions energy: -613.287 where: short stacking energy: -260.630 Base-Backbone interact. energy: 4.889 local terms energy: -279.950827 where: bonds (distance) C4'-P energy: -58.715 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -70.122 Dist. restrs. and SS energy: -118.800 (S_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: 398 Temperature: 1.100000 Total energy: -932.760274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.760274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.360274 (E_RNA) where: Base-Base interactions energy: -557.122 where: short stacking energy: -261.382 Base-Backbone interact. energy: -0.562 local terms energy: -252.676753 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -62.380 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -805.203206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.203206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.403206 (E_RNA) where: Base-Base interactions energy: -443.897 where: short stacking energy: -217.888 Base-Backbone interact. energy: -1.791 local terms energy: -240.714814 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -53.836 Dist. restrs. and SS energy: -118.800 (S_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: 398 Temperature: 1.200000 Total energy: -818.566543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.566543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.766543 (E_RNA) where: Base-Base interactions energy: -470.140 where: short stacking energy: -212.551 Base-Backbone interact. energy: 2.460 local terms energy: -232.087330 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -765.694056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.694056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.894056 (E_RNA) where: Base-Base interactions energy: -458.421 where: short stacking energy: -188.068 Base-Backbone interact. energy: 7.125 local terms energy: -195.598058 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -721.251704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.251704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.451704 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -181.419 Base-Backbone interact. energy: -1.332 local terms energy: -195.644536 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -700.489321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.489321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.089321 (E_RNA) where: Base-Base interactions energy: -403.493 where: short stacking energy: -174.698 Base-Backbone interact. energy: 1.968 local terms energy: -176.564101 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1057.596240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.596240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.996240 (E_RNA) where: Base-Base interactions energy: -644.154 where: short stacking energy: -277.765 Base-Backbone interact. energy: -2.787 local terms energy: -308.055457 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -64.813 flat angles P-C4'-P energy: -49.520 tors. eta vs tors. theta energy: -84.273 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1051.703314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.703314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.103314 (E_RNA) where: Base-Base interactions energy: -642.142 where: short stacking energy: -289.525 Base-Backbone interact. energy: -4.533 local terms energy: -284.428453 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -57.885 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -72.269 Dist. restrs. and SS energy: -120.600 (S_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: 399 Temperature: 1.000000 Total energy: -1064.657505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.657505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.257505 (E_RNA) where: Base-Base interactions energy: -661.393 where: short stacking energy: -278.622 Base-Backbone interact. energy: -1.281 local terms energy: -279.584210 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -66.108 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -83.090 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -980.155457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.155457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.755457 (E_RNA) where: Base-Base interactions energy: -598.568 where: short stacking energy: -261.810 Base-Backbone interact. energy: -2.719 local terms energy: -256.468776 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -64.380 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -944.586885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.586885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.186885 (E_RNA) where: Base-Base interactions energy: -567.999 where: short stacking energy: -255.021 Base-Backbone interact. energy: -0.624 local terms energy: -253.563806 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -71.870 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -806.270687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.270687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.470687 (E_RNA) where: Base-Base interactions energy: -452.319 where: short stacking energy: -214.729 Base-Backbone interact. energy: 2.677 local terms energy: -237.828981 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: -118.800 (S_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: 399 Temperature: 1.200000 Total energy: -807.559390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.559390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.759390 (E_RNA) where: Base-Base interactions energy: -463.819 where: short stacking energy: -189.602 Base-Backbone interact. energy: -2.664 local terms energy: -222.277058 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -783.030277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.030277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.830277 (E_RNA) where: Base-Base interactions energy: -445.776 where: short stacking energy: -191.908 Base-Backbone interact. energy: 0.617 local terms energy: -222.671877 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -717.319910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.319910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.319910 (E_RNA) where: Base-Base interactions energy: -418.562 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.973 local terms energy: -180.784798 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -698.979189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.979189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.579189 (E_RNA) where: Base-Base interactions energy: -388.423 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.490 local terms energy: -187.665862 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: -122.400 (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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1061.631607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.631607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.231607 (E_RNA) where: Base-Base interactions energy: -658.988 where: short stacking energy: -297.480 Base-Backbone interact. energy: -0.794 local terms energy: -279.449272 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -72.647 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1038.932101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.932101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.732101 (E_RNA) where: Base-Base interactions energy: -630.554 where: short stacking energy: -282.803 Base-Backbone interact. energy: -1.941 local terms energy: -300.237373 where: bonds (distance) C4'-P energy: -56.934 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -90.180 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1060.454318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.454318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.854318 (E_RNA) where: Base-Base interactions energy: -663.683 where: short stacking energy: -300.697 Base-Backbone interact. energy: -0.406 local terms energy: -275.764611 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -79.780 Dist. restrs. and SS energy: -120.600 (S_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: 400 Temperature: 1.050000 Total energy: -968.415894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.415894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.015894 (E_RNA) where: Base-Base interactions energy: -598.391 where: short stacking energy: -264.797 Base-Backbone interact. energy: -0.241 local terms energy: -247.383304 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -65.236 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -941.140557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.140557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.540557 (E_RNA) where: Base-Base interactions energy: -579.765 where: short stacking energy: -263.443 Base-Backbone interact. energy: -1.384 local terms energy: -239.391755 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -836.408243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.408243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.008243 (E_RNA) where: Base-Base interactions energy: -461.076 where: short stacking energy: -208.505 Base-Backbone interact. energy: -0.726 local terms energy: -252.206460 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -805.846653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.846653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.246653 (E_RNA) where: Base-Base interactions energy: -471.806 where: short stacking energy: -202.427 Base-Backbone interact. energy: -3.658 local terms energy: -209.782746 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -788.450883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.450883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.850883 (E_RNA) where: Base-Base interactions energy: -457.972 where: short stacking energy: -196.747 Base-Backbone interact. energy: 2.732 local terms energy: -212.610653 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: -120.600 (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: 400 Temperature: 1.300000 Total energy: -722.637832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.637832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.237832 (E_RNA) where: Base-Base interactions energy: -389.914 where: short stacking energy: -162.103 Base-Backbone interact. energy: 4.355 local terms energy: -214.678903 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -693.906274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.906274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.306274 (E_RNA) where: Base-Base interactions energy: -370.751 where: short stacking energy: -144.996 Base-Backbone interact. energy: -1.548 local terms energy: -201.007502 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1055.456038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.456038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.656038 (E_RNA) where: Base-Base interactions energy: -639.145 where: short stacking energy: -290.420 Base-Backbone interact. energy: -2.022 local terms energy: -295.489716 where: bonds (distance) C4'-P energy: -62.654 bonds (distance) P-C4' energy: -58.738 flat angles C4'-P-C4' energy: -58.592 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -76.989 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1077.057557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.057557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.257557 (E_RNA) where: Base-Base interactions energy: -658.325 where: short stacking energy: -303.518 Base-Backbone interact. energy: -1.769 local terms energy: -298.164056 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -56.951 flat angles C4'-P-C4' energy: -64.019 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -83.570 Dist. restrs. and SS energy: -118.800 (S_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: 401 Temperature: 1.000000 Total energy: -1032.921683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.921683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.521683 (E_RNA) where: Base-Base interactions energy: -638.263 where: short stacking energy: -282.743 Base-Backbone interact. energy: -0.967 local terms energy: -289.291097 where: bonds (distance) C4'-P energy: -56.767 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -80.180 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -946.410924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.410924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.010924 (E_RNA) where: Base-Base interactions energy: -561.136 where: short stacking energy: -258.900 Base-Backbone interact. energy: -2.282 local terms energy: -260.593034 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -64.954 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -981.408178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.408178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.008178 (E_RNA) where: Base-Base interactions energy: -609.624 where: short stacking energy: -261.772 Base-Backbone interact. energy: -1.295 local terms energy: -248.089074 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -60.339 Dist. restrs. and SS energy: -122.400 (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: 401 Temperature: 1.150000 Total energy: -850.595024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.595024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.195024 (E_RNA) where: Base-Base interactions energy: -491.449 where: short stacking energy: -226.491 Base-Backbone interact. energy: -1.278 local terms energy: -235.467358 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -54.414 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -870.960404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.960404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.160404 (E_RNA) where: Base-Base interactions energy: -525.044 where: short stacking energy: -248.329 Base-Backbone interact. energy: -1.683 local terms energy: -225.433972 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -58.096 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -743.145180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.145180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.545180 (E_RNA) where: Base-Base interactions energy: -413.044 where: short stacking energy: -185.168 Base-Backbone interact. energy: 2.340 local terms energy: -211.840498 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -730.695313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.695313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.095313 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -167.121 Base-Backbone interact. energy: -1.550 local terms energy: -189.126692 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -705.646574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.646574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.046574 (E_RNA) where: Base-Base interactions energy: -394.820 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.702 local terms energy: -189.524755 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1102.043452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.043452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.443452 (E_RNA) where: Base-Base interactions energy: -681.009 where: short stacking energy: -317.383 Base-Backbone interact. energy: -3.318 local terms energy: -297.116400 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -83.492 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1045.221455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.221455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.821455 (E_RNA) where: Base-Base interactions energy: -635.677 where: short stacking energy: -288.969 Base-Backbone interact. energy: -4.160 local terms energy: -282.984978 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -59.634 flat angles C4'-P-C4' energy: -58.762 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -75.455 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1012.157081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.157081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.957081 (E_RNA) where: Base-Base interactions energy: -627.667 where: short stacking energy: -276.140 Base-Backbone interact. energy: -2.675 local terms energy: -275.615196 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -63.812 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -76.548 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -944.758704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.758704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.358704 (E_RNA) where: Base-Base interactions energy: -562.471 where: short stacking energy: -262.628 Base-Backbone interact. energy: -1.614 local terms energy: -258.273785 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -62.415 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -971.815448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.815448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.215448 (E_RNA) where: Base-Base interactions energy: -596.966 where: short stacking energy: -262.655 Base-Backbone interact. energy: -1.399 local terms energy: -252.851072 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -68.818 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -854.369707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.369707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.969707 (E_RNA) where: Base-Base interactions energy: -493.408 where: short stacking energy: -208.984 Base-Backbone interact. energy: -1.130 local terms energy: -237.431887 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -45.690 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -907.700182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.700182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.300182 (E_RNA) where: Base-Base interactions energy: -547.529 where: short stacking energy: -246.306 Base-Backbone interact. energy: -0.105 local terms energy: -237.665931 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -61.384 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -742.776661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.776661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.976661 (E_RNA) where: Base-Base interactions energy: -416.411 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.643 local terms energy: -206.922623 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -715.342959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.342959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.542959 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -168.081 Base-Backbone interact. energy: -1.091 local terms energy: -193.695618 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -711.336067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.336067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.936067 (E_RNA) where: Base-Base interactions energy: -401.251 where: short stacking energy: -186.859 Base-Backbone interact. energy: -1.092 local terms energy: -186.592146 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1097.690196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.690196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.290196 (E_RNA) where: Base-Base interactions energy: -676.229 where: short stacking energy: -303.138 Base-Backbone interact. energy: -2.013 local terms energy: -297.048010 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -88.448 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1051.304342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.304342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.904342 (E_RNA) where: Base-Base interactions energy: -636.289 where: short stacking energy: -289.467 Base-Backbone interact. energy: -1.558 local terms energy: -291.057150 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -64.349 flat angles C4'-P-C4' energy: -62.935 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -78.447 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1005.798086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.798086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.998086 (E_RNA) where: Base-Base interactions energy: -625.415 where: short stacking energy: -287.143 Base-Backbone interact. energy: -1.583 local terms energy: -277.999251 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -64.381 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -80.729 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -988.315369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.315369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.715369 (E_RNA) where: Base-Base interactions energy: -595.616 where: short stacking energy: -265.352 Base-Backbone interact. energy: 2.245 local terms energy: -274.344384 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -71.279 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -911.815920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.815920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.215920 (E_RNA) where: Base-Base interactions energy: -537.334 where: short stacking energy: -219.557 Base-Backbone interact. energy: 1.053 local terms energy: -254.935418 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -58.669 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -907.524588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.524588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.524588 (E_RNA) where: Base-Base interactions energy: -543.529 where: short stacking energy: -225.045 Base-Backbone interact. energy: -2.291 local terms energy: -244.704283 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -63.338 Dist. restrs. and SS energy: -117.000 (S_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: 403 Temperature: 1.200000 Total energy: -805.012756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.012756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.412756 (E_RNA) where: Base-Base interactions energy: -460.304 where: short stacking energy: -206.640 Base-Backbone interact. energy: -0.836 local terms energy: -223.272869 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -756.976158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.976158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.376158 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -195.963 Base-Backbone interact. energy: -1.273 local terms energy: -211.759585 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: -120.600 (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: 403 Temperature: 1.300000 Total energy: -725.876408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.876408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.476408 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -178.659 Base-Backbone interact. energy: -0.861 local terms energy: -197.723607 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -723.181911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.181911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.381911 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -187.185 Base-Backbone interact. energy: -0.248 local terms energy: -199.756167 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1091.161304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.161304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.561304 (E_RNA) where: Base-Base interactions energy: -671.151 where: short stacking energy: -304.712 Base-Backbone interact. energy: -1.403 local terms energy: -298.007598 where: bonds (distance) C4'-P energy: -54.882 bonds (distance) P-C4' energy: -61.064 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -87.244 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1036.930379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.930379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.330379 (E_RNA) where: Base-Base interactions energy: -614.753 where: short stacking energy: -275.288 Base-Backbone interact. energy: -0.851 local terms energy: -300.727107 where: bonds (distance) C4'-P energy: -57.552 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -65.123 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -77.436 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1013.506572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.506572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.706572 (E_RNA) where: Base-Base interactions energy: -607.707 where: short stacking energy: -268.695 Base-Backbone interact. energy: 2.777 local terms energy: -289.776389 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -63.618 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -77.534 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1002.361519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.361519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.961519 (E_RNA) where: Base-Base interactions energy: -611.045 where: short stacking energy: -275.335 Base-Backbone interact. energy: -2.402 local terms energy: -284.514008 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -62.296 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -78.591 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -941.853558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.853558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.253558 (E_RNA) where: Base-Base interactions energy: -568.455 where: short stacking energy: -263.127 Base-Backbone interact. energy: -0.596 local terms energy: -252.202686 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -69.628 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -888.928023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.928023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.328023 (E_RNA) where: Base-Base interactions energy: -511.608 where: short stacking energy: -236.873 Base-Backbone interact. energy: -0.918 local terms energy: -255.802039 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -69.004 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -851.533865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.533865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.333865 (E_RNA) where: Base-Base interactions energy: -508.678 where: short stacking energy: -216.332 Base-Backbone interact. energy: -0.587 local terms energy: -227.068827 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -742.281226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.281226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.881226 (E_RNA) where: Base-Base interactions energy: -419.716 where: short stacking energy: -175.522 Base-Backbone interact. energy: -2.447 local terms energy: -197.718353 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -712.609423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.609423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.209423 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -173.816 Base-Backbone interact. energy: 0.048 local terms energy: -198.926459 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -697.710264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.710264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.310264 (E_RNA) where: Base-Base interactions energy: -388.646 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.863 local terms energy: -185.801701 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1089.069385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.069385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.269385 (E_RNA) where: Base-Base interactions energy: -664.833 where: short stacking energy: -295.893 Base-Backbone interact. energy: -2.570 local terms energy: -302.866237 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -45.349 tors. eta vs tors. theta energy: -83.567 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1045.639597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.639597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.039597 (E_RNA) where: Base-Base interactions energy: -640.828 where: short stacking energy: -283.619 Base-Backbone interact. energy: -1.900 local terms energy: -282.311182 where: bonds (distance) C4'-P energy: -55.220 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -78.991 Dist. restrs. and SS energy: -120.600 (S_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: 405 Temperature: 1.000000 Total energy: -1008.815857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.815857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.415857 (E_RNA) where: Base-Base interactions energy: -600.581 where: short stacking energy: -260.944 Base-Backbone interact. energy: -0.997 local terms energy: -284.838193 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -64.208 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -70.711 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1001.113816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.113816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.513816 (E_RNA) where: Base-Base interactions energy: -611.894 where: short stacking energy: -282.507 Base-Backbone interact. energy: -2.607 local terms energy: -284.012865 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -62.277 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -83.252 Dist. restrs. and SS energy: -102.600 (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: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -937.355099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.355099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.755099 (E_RNA) where: Base-Base interactions energy: -537.636 where: short stacking energy: -256.789 Base-Backbone interact. energy: -1.927 local terms energy: -277.191679 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -77.863 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -937.130930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.130930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.730930 (E_RNA) where: Base-Base interactions energy: -556.055 where: short stacking energy: -240.914 Base-Backbone interact. energy: -0.779 local terms energy: -257.896694 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -70.171 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -863.397716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.397716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.797716 (E_RNA) where: Base-Base interactions energy: -504.959 where: short stacking energy: -219.943 Base-Backbone interact. energy: -1.383 local terms energy: -245.455170 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -58.873 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -745.346211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.346211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.746211 (E_RNA) where: Base-Base interactions energy: -415.825 where: short stacking energy: -196.642 Base-Backbone interact. energy: 0.420 local terms energy: -209.341847 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -698.060072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.060072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.660072 (E_RNA) where: Base-Base interactions energy: -384.094 where: short stacking energy: -178.700 Base-Backbone interact. energy: -2.410 local terms energy: -198.156504 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -696.642235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.642235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.642235 (E_RNA) where: Base-Base interactions energy: -383.226 where: short stacking energy: -163.714 Base-Backbone interact. energy: 0.665 local terms energy: -197.081654 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1108.899276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.899276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.499276 (E_RNA) where: Base-Base interactions energy: -667.950 where: short stacking energy: -310.765 Base-Backbone interact. energy: -2.041 local terms energy: -316.508288 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -84.934 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1047.739793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.739793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.339793 (E_RNA) where: Base-Base interactions energy: -644.444 where: short stacking energy: -286.978 Base-Backbone interact. energy: -1.188 local terms energy: -279.707839 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -70.896 Dist. restrs. and SS energy: -122.400 (S_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: 406 Temperature: 1.000000 Total energy: -1018.536174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.536174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.136174 (E_RNA) where: Base-Base interactions energy: -617.940 where: short stacking energy: -278.952 Base-Backbone interact. energy: -3.271 local terms energy: -274.924931 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -70.360 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1003.972962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.972962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.172962 (E_RNA) where: Base-Base interactions energy: -626.894 where: short stacking energy: -302.294 Base-Backbone interact. energy: -0.269 local terms energy: -276.009648 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -80.895 Dist. restrs. and SS energy: -100.800 (S_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: 406 Temperature: 1.100000 Total energy: -935.415715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.415715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.015715 (E_RNA) where: Base-Base interactions energy: -552.436 where: short stacking energy: -249.269 Base-Backbone interact. energy: -0.992 local terms energy: -259.587009 where: bonds (distance) C4'-P energy: -55.149 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -55.141 Dist. restrs. and SS energy: -122.400 (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: 406 Temperature: 1.150000 Total energy: -928.371579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.371579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.971579 (E_RNA) where: Base-Base interactions energy: -553.105 where: short stacking energy: -251.138 Base-Backbone interact. energy: 2.596 local terms energy: -255.462277 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -44.254 tors. eta vs tors. theta energy: -64.396 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -856.716457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.716457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.316457 (E_RNA) where: Base-Base interactions energy: -472.867 where: short stacking energy: -217.029 Base-Backbone interact. energy: -4.731 local terms energy: -256.718916 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -47.277 tors. eta vs tors. theta energy: -56.482 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -753.958847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.958847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.358847 (E_RNA) where: Base-Base interactions energy: -448.177 where: short stacking energy: -208.760 Base-Backbone interact. energy: -1.273 local terms energy: -183.909415 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -716.367627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.367627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.167627 (E_RNA) where: Base-Base interactions energy: -388.973 where: short stacking energy: -167.109 Base-Backbone interact. energy: -2.166 local terms energy: -210.028675 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -41.029 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: -115.200 (S_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: 406 Temperature: 1.350000 Total energy: -700.003945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.003945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.603945 (E_RNA) where: Base-Base interactions energy: -397.639 where: short stacking energy: -169.779 Base-Backbone interact. energy: -1.177 local terms energy: -178.787307 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1100.623459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.623459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.223459 (E_RNA) where: Base-Base interactions energy: -676.859 where: short stacking energy: -305.304 Base-Backbone interact. energy: -1.836 local terms energy: -299.528723 where: bonds (distance) C4'-P energy: -59.421 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -61.981 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -87.012 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1041.075406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.075406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.475406 (E_RNA) where: Base-Base interactions energy: -638.902 where: short stacking energy: -284.574 Base-Backbone interact. energy: 0.371 local terms energy: -281.944576 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -61.579 flat angles P-C4'-P energy: -42.441 tors. eta vs tors. theta energy: -79.281 Dist. restrs. and SS energy: -120.600 (S_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: 407 Temperature: 1.000000 Total energy: -1009.639665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.639665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.239665 (E_RNA) where: Base-Base interactions energy: -607.776 where: short stacking energy: -260.405 Base-Backbone interact. energy: -0.608 local terms energy: -278.854886 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -63.450 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -966.267046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.267046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.667046 (E_RNA) where: Base-Base interactions energy: -603.044 where: short stacking energy: -274.911 Base-Backbone interact. energy: -0.724 local terms energy: -268.899735 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -75.841 Dist. restrs. and SS energy: -93.600 (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: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -934.858091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.858091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.458091 (E_RNA) where: Base-Base interactions energy: -548.287 where: short stacking energy: -247.984 Base-Backbone interact. energy: -1.095 local terms energy: -263.076464 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -62.043 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -62.273 Dist. restrs. and SS energy: -122.400 (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: 407 Temperature: 1.150000 Total energy: -905.933769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.933769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.933769 (E_RNA) where: Base-Base interactions energy: -532.412 where: short stacking energy: -251.532 Base-Backbone interact. energy: -0.533 local terms energy: -255.988956 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -69.801 Dist. restrs. and SS energy: -117.000 (S_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: 407 Temperature: 1.200000 Total energy: -832.789047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.789047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.389047 (E_RNA) where: Base-Base interactions energy: -489.333 where: short stacking energy: -213.578 Base-Backbone interact. energy: 2.163 local terms energy: -223.218477 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -741.306730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.306730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.706730 (E_RNA) where: Base-Base interactions energy: -395.563 where: short stacking energy: -182.211 Base-Backbone interact. energy: 0.328 local terms energy: -225.471254 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -699.005950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.005950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.005950 (E_RNA) where: Base-Base interactions energy: -393.626 where: short stacking energy: -171.275 Base-Backbone interact. energy: -2.893 local terms energy: -185.487685 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -712.383705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.383705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.583705 (E_RNA) where: Base-Base interactions energy: -385.190 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.867 local terms energy: -207.526476 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1102.294040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.294040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.694040 (E_RNA) where: Base-Base interactions energy: -676.942 where: short stacking energy: -303.084 Base-Backbone interact. energy: -2.439 local terms energy: -302.313745 where: bonds (distance) C4'-P energy: -54.786 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -48.069 tors. eta vs tors. theta energy: -82.267 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1031.174473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.174473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.574473 (E_RNA) where: Base-Base interactions energy: -616.321 where: short stacking energy: -268.036 Base-Backbone interact. energy: -2.818 local terms energy: -291.435642 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -56.609 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -79.595 Dist. restrs. and SS energy: -120.600 (S_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: -1019.343161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.343161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.543161 (E_RNA) where: Base-Base interactions energy: -627.192 where: short stacking energy: -282.420 Base-Backbone interact. energy: -0.958 local terms energy: -272.392267 where: bonds (distance) C4'-P energy: -56.854 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -79.521 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -991.824344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.824344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.624344 (E_RNA) where: Base-Base interactions energy: -593.017 where: short stacking energy: -266.379 Base-Backbone interact. energy: -2.578 local terms energy: -290.029553 where: bonds (distance) C4'-P energy: -55.677 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -62.740 flat angles P-C4'-P energy: -43.588 tors. eta vs tors. theta energy: -75.984 Dist. restrs. and SS energy: -106.200 (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: 408 Temperature: 1.100000 Total energy: -930.318431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.318431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.718431 (E_RNA) where: Base-Base interactions energy: -542.280 where: short stacking energy: -242.988 Base-Backbone interact. energy: -1.341 local terms energy: -266.097588 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -64.039 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -900.322893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.322893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.922893 (E_RNA) where: Base-Base interactions energy: -517.632 where: short stacking energy: -231.653 Base-Backbone interact. energy: -0.464 local terms energy: -259.826792 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -59.300 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -842.757701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.757701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.157701 (E_RNA) where: Base-Base interactions energy: -490.843 where: short stacking energy: -219.094 Base-Backbone interact. energy: -2.909 local terms energy: -228.405025 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -731.608436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.608436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.408436 (E_RNA) where: Base-Base interactions energy: -399.054 where: short stacking energy: -191.612 Base-Backbone interact. energy: -0.938 local terms energy: -216.416394 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: -115.200 (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: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -709.400296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.400296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.000296 (E_RNA) where: Base-Base interactions energy: -372.088 where: short stacking energy: -157.350 Base-Backbone interact. energy: -3.042 local terms energy: -211.869848 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -709.521192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.521192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.321192 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -166.088 Base-Backbone interact. energy: -1.540 local terms energy: -210.076167 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1103.714662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.714662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.114662 (E_RNA) where: Base-Base interactions energy: -685.486 where: short stacking energy: -303.561 Base-Backbone interact. energy: -3.121 local terms energy: -294.507920 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -61.498 flat angles P-C4'-P energy: -44.827 tors. eta vs tors. theta energy: -85.193 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1016.305947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.305947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.905947 (E_RNA) where: Base-Base interactions energy: -608.305 where: short stacking energy: -274.427 Base-Backbone interact. energy: -3.219 local terms energy: -282.382394 where: bonds (distance) C4'-P energy: -59.635 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -69.630 Dist. restrs. and SS energy: -122.400 (S_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: -1016.042354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.042354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.242354 (E_RNA) where: Base-Base interactions energy: -627.895 where: short stacking energy: -279.670 Base-Backbone interact. energy: -0.311 local terms energy: -269.036135 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -77.340 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1026.933716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.933716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.533716 (E_RNA) where: Base-Base interactions energy: -632.466 where: short stacking energy: -277.716 Base-Backbone interact. energy: -1.738 local terms energy: -288.330306 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -64.857 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -87.175 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -925.085786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.085786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.485786 (E_RNA) where: Base-Base interactions energy: -551.339 where: short stacking energy: -245.233 Base-Backbone interact. energy: -0.648 local terms energy: -252.498730 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -69.776 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -880.199681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.199681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.599681 (E_RNA) where: Base-Base interactions energy: -504.865 where: short stacking energy: -238.505 Base-Backbone interact. energy: -1.249 local terms energy: -253.485420 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -56.988 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -874.232077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.232077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.832077 (E_RNA) where: Base-Base interactions energy: -505.042 where: short stacking energy: -236.295 Base-Backbone interact. energy: -1.726 local terms energy: -245.064299 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -56.557 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -719.259110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.259110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.859110 (E_RNA) where: Base-Base interactions energy: -374.005 where: short stacking energy: -163.339 Base-Backbone interact. energy: -1.193 local terms energy: -221.660243 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -712.177279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.177279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.977279 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -188.541 Base-Backbone interact. energy: 4.357 local terms energy: -194.278276 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -723.762466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.762466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.962466 (E_RNA) where: Base-Base interactions energy: -390.564 where: short stacking energy: -189.028 Base-Backbone interact. energy: -0.503 local terms energy: -213.895361 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1101.281774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.281774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.881774 (E_RNA) where: Base-Base interactions energy: -673.171 where: short stacking energy: -302.366 Base-Backbone interact. energy: -1.989 local terms energy: -303.721610 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -48.765 tors. eta vs tors. theta energy: -84.709 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1022.906026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.906026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.506026 (E_RNA) where: Base-Base interactions energy: -634.558 where: short stacking energy: -276.034 Base-Backbone interact. energy: -0.218 local terms energy: -265.729881 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -63.683 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -74.524 Dist. restrs. and SS energy: -122.400 (S_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: 410 Temperature: 1.000000 Total energy: -1032.132603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.132603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.732603 (E_RNA) where: Base-Base interactions energy: -636.819 where: short stacking energy: -293.610 Base-Backbone interact. energy: 1.470 local terms energy: -292.384346 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -61.806 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -86.785 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1002.537667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.537667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.137667 (E_RNA) where: Base-Base interactions energy: -602.674 where: short stacking energy: -275.738 Base-Backbone interact. energy: 0.659 local terms energy: -278.122786 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -77.234 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -929.911037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.911037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.311037 (E_RNA) where: Base-Base interactions energy: -549.056 where: short stacking energy: -221.941 Base-Backbone interact. energy: -0.612 local terms energy: -259.643476 where: bonds (distance) C4'-P energy: -55.716 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -870.525870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.525870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.925870 (E_RNA) where: Base-Base interactions energy: -516.625 where: short stacking energy: -232.147 Base-Backbone interact. energy: -1.310 local terms energy: -231.990841 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -58.078 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -886.645207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.645207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.845207 (E_RNA) where: Base-Base interactions energy: -531.658 where: short stacking energy: -237.447 Base-Backbone interact. energy: -1.555 local terms energy: -234.632780 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -718.178727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.178727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.378727 (E_RNA) where: Base-Base interactions energy: -389.786 where: short stacking energy: -174.663 Base-Backbone interact. energy: 1.563 local terms energy: -211.156112 where: bonds (distance) C4'-P energy: -56.259 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -722.006142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.006142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.406142 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -174.585 Base-Backbone interact. energy: -1.844 local terms energy: -201.350772 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -693.840630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.840630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.640630 (E_RNA) where: Base-Base interactions energy: -377.915 where: short stacking energy: -165.198 Base-Backbone interact. energy: -2.180 local terms energy: -198.545953 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1104.440953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.440953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.640953 (E_RNA) where: Base-Base interactions energy: -682.963 where: short stacking energy: -305.947 Base-Backbone interact. energy: -2.880 local terms energy: -299.797449 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -59.149 flat angles C4'-P-C4' energy: -62.863 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -88.843 Dist. restrs. and SS energy: -118.800 (S_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: 411 Temperature: 0.950000 Total energy: -1049.165257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.165257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.565257 (E_RNA) where: Base-Base interactions energy: -636.177 where: short stacking energy: -289.713 Base-Backbone interact. energy: -1.753 local terms energy: -308.636141 where: bonds (distance) C4'-P energy: -56.311 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -63.536 flat angles P-C4'-P energy: -46.364 tors. eta vs tors. theta energy: -86.757 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1014.514317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.514317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.114317 (E_RNA) where: Base-Base interactions energy: -596.429 where: short stacking energy: -261.344 Base-Backbone interact. energy: -2.912 local terms energy: -292.773638 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -61.244 flat angles C4'-P-C4' energy: -60.810 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -73.005 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1002.523456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.523456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.523456 (E_RNA) where: Base-Base interactions energy: -603.497 where: short stacking energy: -263.637 Base-Backbone interact. energy: -0.904 local terms energy: -281.123005 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -75.660 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -934.089162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.089162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.489162 (E_RNA) where: Base-Base interactions energy: -566.251 where: short stacking energy: -255.698 Base-Backbone interact. energy: 1.464 local terms energy: -248.701577 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -57.492 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -72.744 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -873.121347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.121347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.721347 (E_RNA) where: Base-Base interactions energy: -516.584 where: short stacking energy: -219.591 Base-Backbone interact. energy: -2.057 local terms energy: -232.079788 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -829.304190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.304190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.704190 (E_RNA) where: Base-Base interactions energy: -476.105 where: short stacking energy: -208.692 Base-Backbone interact. energy: -1.543 local terms energy: -231.056093 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -736.685257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.685257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.085257 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -196.586 Base-Backbone interact. energy: 1.072 local terms energy: -205.305889 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: -120.600 (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: 411 Temperature: 1.300000 Total energy: -699.083612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.083612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.483612 (E_RNA) where: Base-Base interactions energy: -399.329 where: short stacking energy: -166.262 Base-Backbone interact. energy: 1.124 local terms energy: -180.278272 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -715.606460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.606460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.406460 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -178.615 Base-Backbone interact. energy: -1.164 local terms energy: -205.747015 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1101.724948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.724948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.324948 (E_RNA) where: Base-Base interactions energy: -676.816 where: short stacking energy: -300.811 Base-Backbone interact. energy: -1.774 local terms energy: -300.735039 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -91.391 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1052.945286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.945286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.345286 (E_RNA) where: Base-Base interactions energy: -649.389 where: short stacking energy: -300.093 Base-Backbone interact. energy: -0.536 local terms energy: -300.419585 where: bonds (distance) C4'-P energy: -57.439 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -63.793 flat angles P-C4'-P energy: -44.673 tors. eta vs tors. theta energy: -86.740 Dist. restrs. and SS energy: -102.600 (S_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: 412 Temperature: 1.000000 Total energy: -1004.162058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.162058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.362058 (E_RNA) where: Base-Base interactions energy: -614.396 where: short stacking energy: -272.878 Base-Backbone interact. energy: -0.905 local terms energy: -270.061960 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -73.181 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1010.212777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.212777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.812777 (E_RNA) where: Base-Base interactions energy: -618.179 where: short stacking energy: -287.336 Base-Backbone interact. energy: -1.486 local terms energy: -268.148097 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -82.315 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -919.252689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.252689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.652689 (E_RNA) where: Base-Base interactions energy: -548.714 where: short stacking energy: -241.327 Base-Backbone interact. energy: -1.005 local terms energy: -248.934187 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -64.342 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -920.626806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.626806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.226806 (E_RNA) where: Base-Base interactions energy: -547.136 where: short stacking energy: -249.904 Base-Backbone interact. energy: -2.380 local terms energy: -248.710716 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -60.052 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -70.985 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -734.361010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.361010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.361010 (E_RNA) where: Base-Base interactions energy: -409.740 where: short stacking energy: -173.064 Base-Backbone interact. energy: -2.029 local terms energy: -205.591711 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: -117.000 (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: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -773.721503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.721503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.521503 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -195.915 Base-Backbone interact. energy: 0.258 local terms energy: -221.432434 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -706.592524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.592524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.992524 (E_RNA) where: Base-Base interactions energy: -382.845 where: short stacking energy: -176.471 Base-Backbone interact. energy: -1.253 local terms energy: -201.894929 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -681.516350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.516350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.916350 (E_RNA) where: Base-Base interactions energy: -383.601 where: short stacking energy: -175.244 Base-Backbone interact. energy: 1.411 local terms energy: -187.726244 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: -111.600 (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: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1106.135193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.135193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.535193 (E_RNA) where: Base-Base interactions energy: -686.162 where: short stacking energy: -303.935 Base-Backbone interact. energy: -0.766 local terms energy: -298.606470 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -56.518 flat angles C4'-P-C4' energy: -68.790 flat angles P-C4'-P energy: -44.576 tors. eta vs tors. theta energy: -79.225 Dist. restrs. and SS energy: -120.600 (S_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: 413 Temperature: 0.950000 Total energy: -1046.829363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.829363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.829363 (E_RNA) where: Base-Base interactions energy: -656.915 where: short stacking energy: -284.833 Base-Backbone interact. energy: -0.880 local terms energy: -290.034710 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -85.460 Dist. restrs. and SS energy: -99.000 (S_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: 413 Temperature: 1.000000 Total energy: -1002.337090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.337090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.537090 (E_RNA) where: Base-Base interactions energy: -609.754 where: short stacking energy: -266.762 Base-Backbone interact. energy: -1.930 local terms energy: -271.853589 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -67.035 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -995.429841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.429841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.829841 (E_RNA) where: Base-Base interactions energy: -609.065 where: short stacking energy: -283.272 Base-Backbone interact. energy: 2.765 local terms energy: -268.530008 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -59.069 flat angles P-C4'-P energy: -45.046 tors. eta vs tors. theta energy: -74.396 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -947.090906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.090906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.690906 (E_RNA) where: Base-Base interactions energy: -566.002 where: short stacking energy: -251.703 Base-Backbone interact. energy: -0.046 local terms energy: -258.642979 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -63.255 Dist. restrs. and SS energy: -122.400 (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: 413 Temperature: 1.150000 Total energy: -886.965877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.965877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.965877 (E_RNA) where: Base-Base interactions energy: -526.983 where: short stacking energy: -212.033 Base-Backbone interact. energy: -1.206 local terms energy: -241.777186 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -60.456 Dist. restrs. and SS energy: -117.000 (S_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: 413 Temperature: 1.200000 Total energy: -778.267476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.267476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.667476 (E_RNA) where: Base-Base interactions energy: -446.465 where: short stacking energy: -200.361 Base-Backbone interact. energy: -1.313 local terms energy: -209.889517 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -792.344954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.344954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.544954 (E_RNA) where: Base-Base interactions energy: -476.997 where: short stacking energy: -210.694 Base-Backbone interact. energy: -1.413 local terms energy: -195.134566 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -710.815490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.815490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.215490 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -170.160 Base-Backbone interact. energy: -1.332 local terms energy: -194.043308 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -703.873069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.873069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.073069 (E_RNA) where: Base-Base interactions energy: -383.640 where: short stacking energy: -170.675 Base-Backbone interact. energy: 0.933 local terms energy: -202.365302 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1103.024424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.024424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.024424 (E_RNA) where: Base-Base interactions energy: -677.271 where: short stacking energy: -289.210 Base-Backbone interact. energy: -2.886 local terms energy: -305.868279 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -50.129 tors. eta vs tors. theta energy: -79.398 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1050.823393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.823393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.023393 (E_RNA) where: Base-Base interactions energy: -648.269 where: short stacking energy: -304.101 Base-Backbone interact. energy: -0.487 local terms energy: -301.266983 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -62.889 flat angles P-C4'-P energy: -45.163 tors. eta vs tors. theta energy: -92.780 Dist. restrs. and SS energy: -100.800 (S_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: 414 Temperature: 1.000000 Total energy: -999.658728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.658728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.258728 (E_RNA) where: Base-Base interactions energy: -605.277 where: short stacking energy: -278.571 Base-Backbone interact. energy: -0.909 local terms energy: -271.073377 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -59.044 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -72.926 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -992.176115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.176115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.776115 (E_RNA) where: Base-Base interactions energy: -600.264 where: short stacking energy: -268.919 Base-Backbone interact. energy: -1.759 local terms energy: -267.753234 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -58.030 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -44.448 tors. eta vs tors. theta energy: -69.402 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -938.487152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.487152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.687152 (E_RNA) where: Base-Base interactions energy: -562.346 where: short stacking energy: -250.143 Base-Backbone interact. energy: -1.397 local terms energy: -255.944219 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -65.721 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -848.657366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.657366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.257366 (E_RNA) where: Base-Base interactions energy: -508.700 where: short stacking energy: -228.467 Base-Backbone interact. energy: -0.805 local terms energy: -216.752741 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -53.906 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -782.170153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.170153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.570153 (E_RNA) where: Base-Base interactions energy: -437.034 where: short stacking energy: -199.871 Base-Backbone interact. energy: -1.920 local terms energy: -222.616349 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -814.259684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.259684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.259684 (E_RNA) where: Base-Base interactions energy: -462.173 where: short stacking energy: -212.001 Base-Backbone interact. energy: 0.363 local terms energy: -235.448961 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -53.466 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -762.578316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.578316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.578316 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -194.648 Base-Backbone interact. energy: -0.490 local terms energy: -207.026192 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -700.509446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.509446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.109446 (E_RNA) where: Base-Base interactions energy: -387.215 where: short stacking energy: -172.323 Base-Backbone interact. energy: 3.439 local terms energy: -194.333564 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1090.925688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.925688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.125688 (E_RNA) where: Base-Base interactions energy: -681.951 where: short stacking energy: -299.314 Base-Backbone interact. energy: -1.224 local terms energy: -288.950327 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -65.288 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -83.702 Dist. restrs. and SS energy: -118.800 (S_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: 415 Temperature: 0.950000 Total energy: -1059.952522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.952522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.552522 (E_RNA) where: Base-Base interactions energy: -658.224 where: short stacking energy: -299.035 Base-Backbone interact. energy: -1.656 local terms energy: -295.672478 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -88.746 Dist. restrs. and SS energy: -104.400 (S_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: 415 Temperature: 1.000000 Total energy: -1005.424041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.424041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.624041 (E_RNA) where: Base-Base interactions energy: -604.669 where: short stacking energy: -274.996 Base-Backbone interact. energy: -0.416 local terms energy: -281.539251 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -61.318 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -72.629 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -985.269858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.269858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.669858 (E_RNA) where: Base-Base interactions energy: -597.008 where: short stacking energy: -255.958 Base-Backbone interact. energy: 0.585 local terms energy: -268.246259 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -69.351 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -976.213676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.213676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.213676 (E_RNA) where: Base-Base interactions energy: -590.285 where: short stacking energy: -278.327 Base-Backbone interact. energy: -0.450 local terms energy: -268.479537 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -61.103 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -74.643 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -900.719584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.719584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.319584 (E_RNA) where: Base-Base interactions energy: -523.053 where: short stacking energy: -231.679 Base-Backbone interact. energy: -1.600 local terms energy: -253.665959 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -59.400 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -770.176913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.176913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.576913 (E_RNA) where: Base-Base interactions energy: -433.180 where: short stacking energy: -186.310 Base-Backbone interact. energy: -1.316 local terms energy: -215.080425 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -827.833604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.833604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.833604 (E_RNA) where: Base-Base interactions energy: -470.497 where: short stacking energy: -198.034 Base-Backbone interact. energy: -1.585 local terms energy: -238.751578 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -736.845398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.845398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.445398 (E_RNA) where: Base-Base interactions energy: -418.175 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.096 local terms energy: -205.174600 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -695.606127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.606127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.006127 (E_RNA) where: Base-Base interactions energy: -384.373 where: short stacking energy: -171.435 Base-Backbone interact. energy: 0.694 local terms energy: -191.326969 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1099.772833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.772833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.372833 (E_RNA) where: Base-Base interactions energy: -677.165 where: short stacking energy: -302.608 Base-Backbone interact. energy: -0.793 local terms energy: -299.415063 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -65.247 flat angles P-C4'-P energy: -45.213 tors. eta vs tors. theta energy: -83.890 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1079.392585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.392585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.392585 (E_RNA) where: Base-Base interactions energy: -674.064 where: short stacking energy: -306.294 Base-Backbone interact. energy: -0.667 local terms energy: -305.661640 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -56.796 flat angles C4'-P-C4' energy: -58.545 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -91.914 Dist. restrs. and SS energy: -99.000 (S_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: 416 Temperature: 1.000000 Total energy: -1017.400721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.400721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.800721 (E_RNA) where: Base-Base interactions energy: -621.679 where: short stacking energy: -275.451 Base-Backbone interact. energy: -0.999 local terms energy: -274.122848 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -77.307 Dist. restrs. and SS energy: -120.600 (S_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: 416 Temperature: 1.050000 Total energy: -984.411433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.411433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.811433 (E_RNA) where: Base-Base interactions energy: -590.051 where: short stacking energy: -261.179 Base-Backbone interact. energy: 0.414 local terms energy: -274.174338 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -76.877 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -944.372585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.372585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.772585 (E_RNA) where: Base-Base interactions energy: -570.995 where: short stacking energy: -245.574 Base-Backbone interact. energy: -0.551 local terms energy: -252.226869 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -57.918 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -69.481 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -933.142136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.142136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.542136 (E_RNA) where: Base-Base interactions energy: -575.132 where: short stacking energy: -263.401 Base-Backbone interact. energy: -1.205 local terms energy: -236.205635 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -767.434496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.434496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.834496 (E_RNA) where: Base-Base interactions energy: -419.819 where: short stacking energy: -196.915 Base-Backbone interact. energy: -0.150 local terms energy: -226.865638 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -740.444580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.444580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.844580 (E_RNA) where: Base-Base interactions energy: -403.089 where: short stacking energy: -199.434 Base-Backbone interact. energy: -0.558 local terms energy: -216.197475 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: -120.600 (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: 416 Temperature: 1.300000 Total energy: -732.449640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.449640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.849640 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -191.909 Base-Backbone interact. energy: -0.979 local terms energy: -208.764348 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -714.447787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.447787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.247787 (E_RNA) where: Base-Base interactions energy: -406.887 where: short stacking energy: -178.494 Base-Backbone interact. energy: 2.416 local terms energy: -194.776648 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1104.596427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.596427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.196427 (E_RNA) where: Base-Base interactions energy: -693.231 where: short stacking energy: -288.702 Base-Backbone interact. energy: -3.924 local terms energy: -285.041968 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -65.736 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -81.974 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1058.284487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.284487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.484487 (E_RNA) where: Base-Base interactions energy: -662.563 where: short stacking energy: -298.228 Base-Backbone interact. energy: 2.844 local terms energy: -297.765175 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -62.719 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -90.510 Dist. restrs. and SS energy: -100.800 (S_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: 417 Temperature: 1.000000 Total energy: -1009.441731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.441731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.841731 (E_RNA) where: Base-Base interactions energy: -611.093 where: short stacking energy: -274.682 Base-Backbone interact. energy: -0.352 local terms energy: -277.396675 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -64.702 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -75.227 Dist. restrs. and SS energy: -120.600 (S_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: 417 Temperature: 1.050000 Total energy: -994.878283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.878283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.278283 (E_RNA) where: Base-Base interactions energy: -592.197 where: short stacking energy: -267.662 Base-Backbone interact. energy: -2.771 local terms energy: -279.310425 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -66.903 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -934.949019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.949019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.549019 (E_RNA) where: Base-Base interactions energy: -556.895 where: short stacking energy: -263.142 Base-Backbone interact. energy: -0.756 local terms energy: -254.897653 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -66.171 Dist. restrs. and SS energy: -122.400 (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: 417 Temperature: 1.150000 Total energy: -924.949157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.949157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.349157 (E_RNA) where: Base-Base interactions energy: -549.569 where: short stacking energy: -251.504 Base-Backbone interact. energy: -1.222 local terms energy: -253.558249 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -68.179 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -782.773339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.773339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.173339 (E_RNA) where: Base-Base interactions energy: -433.338 where: short stacking energy: -208.926 Base-Backbone interact. energy: -0.481 local terms energy: -228.353756 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -739.171271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.171271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.771271 (E_RNA) where: Base-Base interactions energy: -414.653 where: short stacking energy: -184.590 Base-Backbone interact. energy: -1.556 local terms energy: -200.562199 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -711.945600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.945600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.945600 (E_RNA) where: Base-Base interactions energy: -399.195 where: short stacking energy: -175.941 Base-Backbone interact. energy: 1.126 local terms energy: -196.875973 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -697.735569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.735569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.935569 (E_RNA) where: Base-Base interactions energy: -381.199 where: short stacking energy: -159.784 Base-Backbone interact. energy: -1.996 local terms energy: -195.740376 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: -118.800 (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: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1081.371711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.371711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.571711 (E_RNA) where: Base-Base interactions energy: -669.464 where: short stacking energy: -313.996 Base-Backbone interact. energy: -1.832 local terms energy: -309.276068 where: bonds (distance) C4'-P energy: -56.034 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -46.155 tors. eta vs tors. theta energy: -91.087 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1073.135397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.135397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.535397 (E_RNA) where: Base-Base interactions energy: -658.600 where: short stacking energy: -302.138 Base-Backbone interact. energy: -1.356 local terms energy: -292.578874 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -89.907 Dist. restrs. and SS energy: -120.600 (S_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: 418 Temperature: 1.000000 Total energy: -1006.185634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.185634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.585634 (E_RNA) where: Base-Base interactions energy: -599.429 where: short stacking energy: -250.753 Base-Backbone interact. energy: -1.023 local terms energy: -285.132697 where: bonds (distance) C4'-P energy: -59.937 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -70.769 Dist. restrs. and SS energy: -120.600 (S_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: 418 Temperature: 1.050000 Total energy: -1009.131908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.131908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.531908 (E_RNA) where: Base-Base interactions energy: -608.693 where: short stacking energy: -264.340 Base-Backbone interact. energy: -1.881 local terms energy: -277.957454 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -70.139 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -913.976281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.976281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.976281 (E_RNA) where: Base-Base interactions energy: -542.225 where: short stacking energy: -233.475 Base-Backbone interact. energy: 2.019 local terms energy: -256.770461 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -62.629 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -63.255 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -907.412660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.412660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.012660 (E_RNA) where: Base-Base interactions energy: -546.362 where: short stacking energy: -240.732 Base-Backbone interact. energy: -0.871 local terms energy: -237.779211 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -58.477 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -798.787336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.787336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.387336 (E_RNA) where: Base-Base interactions energy: -457.327 where: short stacking energy: -192.054 Base-Backbone interact. energy: 2.276 local terms energy: -221.336959 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -756.341621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.341621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.941621 (E_RNA) where: Base-Base interactions energy: -416.643 where: short stacking energy: -209.832 Base-Backbone interact. energy: -0.160 local terms energy: -217.139324 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -725.559611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.559611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.959611 (E_RNA) where: Base-Base interactions energy: -408.971 where: short stacking energy: -189.841 Base-Backbone interact. energy: 0.039 local terms energy: -196.027711 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -701.879309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.879309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.079309 (E_RNA) where: Base-Base interactions energy: -418.025 where: short stacking energy: -190.559 Base-Backbone interact. energy: -0.215 local terms energy: -164.839786 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: -118.800 (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: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1069.456931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.456931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.056931 (E_RNA) where: Base-Base interactions energy: -659.562 where: short stacking energy: -306.324 Base-Backbone interact. energy: -0.623 local terms energy: -304.872145 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -66.898 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -86.928 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1076.478523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.478523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.078523 (E_RNA) where: Base-Base interactions energy: -661.604 where: short stacking energy: -298.142 Base-Backbone interact. energy: -1.575 local terms energy: -290.898982 where: bonds (distance) C4'-P energy: -57.489 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -63.087 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -80.866 Dist. restrs. and SS energy: -122.400 (S_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: 419 Temperature: 1.000000 Total energy: -1003.540979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.540979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.940979 (E_RNA) where: Base-Base interactions energy: -614.032 where: short stacking energy: -274.721 Base-Backbone interact. energy: -4.139 local terms energy: -264.769548 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -71.428 Dist. restrs. and SS energy: -120.600 (S_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: 419 Temperature: 1.050000 Total energy: -992.555471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.555471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.155471 (E_RNA) where: Base-Base interactions energy: -596.264 where: short stacking energy: -268.098 Base-Backbone interact. energy: -1.483 local terms energy: -272.408800 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -73.861 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -961.294513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.294513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.694513 (E_RNA) where: Base-Base interactions energy: -579.492 where: short stacking energy: -268.113 Base-Backbone interact. energy: -0.925 local terms energy: -260.278056 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -57.150 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -69.159 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -921.263278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.263278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.663278 (E_RNA) where: Base-Base interactions energy: -553.050 where: short stacking energy: -249.515 Base-Backbone interact. energy: -0.773 local terms energy: -246.840211 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -68.815 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -813.159865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.159865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.759865 (E_RNA) where: Base-Base interactions energy: -484.130 where: short stacking energy: -191.596 Base-Backbone interact. energy: -0.555 local terms energy: -206.074263 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -741.354577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.354577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.754577 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -174.881 Base-Backbone interact. energy: 0.756 local terms energy: -223.177677 where: bonds (distance) C4'-P energy: -57.928 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: -120.600 (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: 419 Temperature: 1.300000 Total energy: -743.264925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.264925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.264925 (E_RNA) where: Base-Base interactions energy: -419.984 where: short stacking energy: -187.437 Base-Backbone interact. energy: -0.959 local terms energy: -205.322447 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -718.057675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.057675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.657675 (E_RNA) where: Base-Base interactions energy: -378.266 where: short stacking energy: -182.067 Base-Backbone interact. energy: -0.462 local terms energy: -225.930321 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1078.781206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.781206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.181206 (E_RNA) where: Base-Base interactions energy: -662.499 where: short stacking energy: -286.543 Base-Backbone interact. energy: -0.810 local terms energy: -294.872683 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -57.677 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -40.393 tors. eta vs tors. theta energy: -82.961 Dist. restrs. and SS energy: -120.600 (S_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: 420 Temperature: 0.950000 Total energy: -1062.068556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.068556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.868556 (E_RNA) where: Base-Base interactions energy: -653.208 where: short stacking energy: -297.781 Base-Backbone interact. energy: 3.085 local terms energy: -305.745425 where: bonds (distance) C4'-P energy: -53.389 bonds (distance) P-C4' energy: -57.501 flat angles C4'-P-C4' energy: -63.703 flat angles P-C4'-P energy: -46.126 tors. eta vs tors. theta energy: -85.027 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1027.050755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.050755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.250755 (E_RNA) where: Base-Base interactions energy: -632.551 where: short stacking energy: -268.335 Base-Backbone interact. energy: -2.488 local terms energy: -273.211038 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -59.319 flat angles C4'-P-C4' energy: -54.399 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -69.475 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -991.002232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.002232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.402232 (E_RNA) where: Base-Base interactions energy: -590.264 where: short stacking energy: -264.559 Base-Backbone interact. energy: 1.001 local terms energy: -281.138683 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -72.285 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -924.160002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.160002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.760002 (E_RNA) where: Base-Base interactions energy: -551.452 where: short stacking energy: -231.000 Base-Backbone interact. energy: -0.732 local terms energy: -249.576555 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -59.822 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -58.058 Dist. restrs. and SS energy: -122.400 (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: 420 Temperature: 1.150000 Total energy: -900.243552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.243552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.643552 (E_RNA) where: Base-Base interactions energy: -538.808 where: short stacking energy: -230.959 Base-Backbone interact. energy: -3.300 local terms energy: -237.535551 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -63.038 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -819.658745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.658745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.258745 (E_RNA) where: Base-Base interactions energy: -502.849 where: short stacking energy: -201.970 Base-Backbone interact. energy: 4.635 local terms energy: -199.044760 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -731.276841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.276841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.876841 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -186.695 Base-Backbone interact. energy: -0.727 local terms energy: -211.221300 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -731.638236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.638236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.638236 (E_RNA) where: Base-Base interactions energy: -406.928 where: short stacking energy: -176.922 Base-Backbone interact. energy: -1.036 local terms energy: -206.674304 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -693.150194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.150194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.150194 (E_RNA) where: Base-Base interactions energy: -384.819 where: short stacking energy: -170.090 Base-Backbone interact. energy: 2.964 local terms energy: -194.295106 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1084.057181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.057181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.457181 (E_RNA) where: Base-Base interactions energy: -669.112 where: short stacking energy: -289.800 Base-Backbone interact. energy: -1.405 local terms energy: -292.940806 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -64.792 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -82.038 Dist. restrs. and SS energy: -120.600 (S_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: 421 Temperature: 0.950000 Total energy: -1058.666762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.666762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.466762 (E_RNA) where: Base-Base interactions energy: -645.263 where: short stacking energy: -289.915 Base-Backbone interact. energy: -1.044 local terms energy: -306.159900 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -55.850 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -87.619 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1011.991584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.991584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.391584 (E_RNA) where: Base-Base interactions energy: -609.151 where: short stacking energy: -272.463 Base-Backbone interact. energy: -2.158 local terms energy: -280.081759 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -60.264 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -72.460 Dist. restrs. and SS energy: -120.600 (S_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: 421 Temperature: 1.050000 Total energy: -998.934252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.934252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.334252 (E_RNA) where: Base-Base interactions energy: -605.922 where: short stacking energy: -263.652 Base-Backbone interact. energy: -0.563 local terms energy: -271.849000 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -70.960 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -966.343951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.343951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.743951 (E_RNA) where: Base-Base interactions energy: -584.296 where: short stacking energy: -267.479 Base-Backbone interact. energy: -2.085 local terms energy: -259.362512 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -70.440 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -891.043240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.043240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.643240 (E_RNA) where: Base-Base interactions energy: -542.222 where: short stacking energy: -227.434 Base-Backbone interact. energy: 2.632 local terms energy: -229.053427 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -56.426 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -845.945372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.945372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.545372 (E_RNA) where: Base-Base interactions energy: -496.885 where: short stacking energy: -208.034 Base-Backbone interact. energy: -0.813 local terms energy: -225.847438 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -720.654621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.654621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.054621 (E_RNA) where: Base-Base interactions energy: -380.804 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.867 local terms energy: -218.383099 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -721.873026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.873026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.873026 (E_RNA) where: Base-Base interactions energy: -403.017 where: short stacking energy: -176.392 Base-Backbone interact. energy: 2.630 local terms energy: -204.485597 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -716.349099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.349099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.749099 (E_RNA) where: Base-Base interactions energy: -399.430 where: short stacking energy: -187.151 Base-Backbone interact. energy: 0.720 local terms energy: -197.039905 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1093.229713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.229713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.629713 (E_RNA) where: Base-Base interactions energy: -679.775 where: short stacking energy: -299.145 Base-Backbone interact. energy: 0.957 local terms energy: -293.811922 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -89.017 Dist. restrs. and SS energy: -120.600 (S_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: 422 Temperature: 0.950000 Total energy: -1057.335804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.335804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.535804 (E_RNA) where: Base-Base interactions energy: -660.604 where: short stacking energy: -286.787 Base-Backbone interact. energy: -0.724 local terms energy: -295.208204 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -47.892 tors. eta vs tors. theta energy: -88.641 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1007.366879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.366879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.766879 (E_RNA) where: Base-Base interactions energy: -628.740 where: short stacking energy: -294.429 Base-Backbone interact. energy: -1.675 local terms energy: -256.351822 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -76.838 Dist. restrs. and SS energy: -120.600 (S_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: -993.145199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.145199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.545199 (E_RNA) where: Base-Base interactions energy: -603.502 where: short stacking energy: -256.559 Base-Backbone interact. energy: -2.175 local terms energy: -266.868115 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -68.521 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -959.297125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.297125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.697125 (E_RNA) where: Base-Base interactions energy: -568.825 where: short stacking energy: -264.347 Base-Backbone interact. energy: -1.252 local terms energy: -268.619753 where: bonds (distance) C4'-P energy: -57.678 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -69.701 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -894.356241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.356241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.956241 (E_RNA) where: Base-Base interactions energy: -532.052 where: short stacking energy: -237.026 Base-Backbone interact. energy: -2.144 local terms energy: -246.759850 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -63.185 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -856.646299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.646299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.046299 (E_RNA) where: Base-Base interactions energy: -506.664 where: short stacking energy: -205.367 Base-Backbone interact. energy: 1.614 local terms energy: -230.996446 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -729.266861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.266861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.666861 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -191.296 Base-Backbone interact. energy: 0.590 local terms energy: -192.859255 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: -120.600 (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: 422 Temperature: 1.300000 Total energy: -713.891427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.891427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.891427 (E_RNA) where: Base-Base interactions energy: -385.386 where: short stacking energy: -172.785 Base-Backbone interact. energy: 4.995 local terms energy: -216.499983 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -697.442289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.442289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.842289 (E_RNA) where: Base-Base interactions energy: -368.907 where: short stacking energy: -152.476 Base-Backbone interact. energy: 2.211 local terms energy: -210.145656 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1086.060522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.060522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.660522 (E_RNA) where: Base-Base interactions energy: -672.483 where: short stacking energy: -298.678 Base-Backbone interact. energy: -1.364 local terms energy: -289.812868 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -48.927 tors. eta vs tors. theta energy: -76.232 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1059.339125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.339125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.939125 (E_RNA) where: Base-Base interactions energy: -654.285 where: short stacking energy: -295.076 Base-Backbone interact. energy: -1.456 local terms energy: -299.197806 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -66.203 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -93.356 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1018.484699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.484699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.484699 (E_RNA) where: Base-Base interactions energy: -626.705 where: short stacking energy: -269.516 Base-Backbone interact. energy: -2.762 local terms energy: -272.017336 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -71.141 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -973.851486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.851486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.851487 (E_RNA) where: Base-Base interactions energy: -605.743 where: short stacking energy: -251.441 Base-Backbone interact. energy: -1.245 local terms energy: -249.864233 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -58.954 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -914.378570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.378570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.778570 (E_RNA) where: Base-Base interactions energy: -540.594 where: short stacking energy: -245.747 Base-Backbone interact. energy: 0.462 local terms energy: -253.646639 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -63.917 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -898.980928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.980928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.380928 (E_RNA) where: Base-Base interactions energy: -529.624 where: short stacking energy: -226.522 Base-Backbone interact. energy: -1.648 local terms energy: -247.108708 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -873.385960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.385960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.985960 (E_RNA) where: Base-Base interactions energy: -510.548 where: short stacking energy: -215.560 Base-Backbone interact. energy: -0.548 local terms energy: -239.889920 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -64.361 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -764.379400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.379400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.779400 (E_RNA) where: Base-Base interactions energy: -415.567 where: short stacking energy: -192.948 Base-Backbone interact. energy: -0.931 local terms energy: -227.282107 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: -120.600 (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: -709.011913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.011913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011913 (E_RNA) where: Base-Base interactions energy: -387.334 where: short stacking energy: -175.614 Base-Backbone interact. energy: -0.678 local terms energy: -204.000094 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -695.808676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.808676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.008676 (E_RNA) where: Base-Base interactions energy: -375.555 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.641 local terms energy: -200.812611 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1094.839972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.839972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.439972 (E_RNA) where: Base-Base interactions energy: -675.120 where: short stacking energy: -308.548 Base-Backbone interact. energy: -1.517 local terms energy: -295.802718 where: bonds (distance) C4'-P energy: -53.638 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -60.783 flat angles P-C4'-P energy: -47.107 tors. eta vs tors. theta energy: -80.779 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1058.749306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.749306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.349306 (E_RNA) where: Base-Base interactions energy: -668.840 where: short stacking energy: -287.231 Base-Backbone interact. energy: -0.521 local terms energy: -284.988188 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -83.615 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1025.957902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.957902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.557902 (E_RNA) where: Base-Base interactions energy: -640.774 where: short stacking energy: -276.698 Base-Backbone interact. energy: -1.519 local terms energy: -261.265747 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -71.284 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -983.615907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.615907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.815907 (E_RNA) where: Base-Base interactions energy: -592.926 where: short stacking energy: -277.249 Base-Backbone interact. energy: 1.043 local terms energy: -272.932695 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -62.429 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -75.761 Dist. restrs. and SS energy: -118.800 (S_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: 424 Temperature: 1.100000 Total energy: -913.794385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.794385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.194385 (E_RNA) where: Base-Base interactions energy: -543.223 where: short stacking energy: -225.360 Base-Backbone interact. energy: -1.200 local terms energy: -248.770913 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -61.566 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -886.001346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.001346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.601346 (E_RNA) where: Base-Base interactions energy: -521.714 where: short stacking energy: -240.152 Base-Backbone interact. energy: -0.700 local terms energy: -241.187557 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -56.640 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -54.788 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -863.137980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.137980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.737980 (E_RNA) where: Base-Base interactions energy: -517.460 where: short stacking energy: -232.508 Base-Backbone interact. energy: -0.553 local terms energy: -222.725126 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -62.020 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -732.338375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.338375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.938375 (E_RNA) where: Base-Base interactions energy: -396.095 where: short stacking energy: -179.368 Base-Backbone interact. energy: -0.457 local terms energy: -213.385733 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -55.985 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -748.184002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.184002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.184002 (E_RNA) where: Base-Base interactions energy: -401.835 where: short stacking energy: -175.270 Base-Backbone interact. energy: -1.529 local terms energy: -227.819860 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -717.202153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.202153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.002153 (E_RNA) where: Base-Base interactions energy: -395.471 where: short stacking energy: -185.648 Base-Backbone interact. energy: -0.348 local terms energy: -206.182739 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1077.957994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.957994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.557994 (E_RNA) where: Base-Base interactions energy: -656.060 where: short stacking energy: -296.686 Base-Backbone interact. energy: -1.446 local terms energy: -298.052058 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -67.475 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -84.131 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1050.903115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.903115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.503115 (E_RNA) where: Base-Base interactions energy: -647.774 where: short stacking energy: -304.279 Base-Backbone interact. energy: -1.724 local terms energy: -297.005616 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -88.198 Dist. restrs. and SS energy: -104.400 (S_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: 425 Temperature: 1.000000 Total energy: -1013.578710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.578710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.178710 (E_RNA) where: Base-Base interactions energy: -621.689 where: short stacking energy: -264.040 Base-Backbone interact. energy: -3.101 local terms energy: -266.388151 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -45.735 tors. eta vs tors. theta energy: -66.960 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -977.492072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.492072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.892072 (E_RNA) where: Base-Base interactions energy: -597.744 where: short stacking energy: -266.786 Base-Backbone interact. energy: 1.056 local terms energy: -260.203801 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -68.330 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -910.224934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.224934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.424934 (E_RNA) where: Base-Base interactions energy: -543.785 where: short stacking energy: -238.642 Base-Backbone interact. energy: -1.984 local terms energy: -245.655492 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -68.491 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -880.099206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.099206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.499206 (E_RNA) where: Base-Base interactions energy: -521.950 where: short stacking energy: -233.581 Base-Backbone interact. energy: -1.192 local terms energy: -236.357043 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -60.674 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -838.017545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.017545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.617545 (E_RNA) where: Base-Base interactions energy: -489.995 where: short stacking energy: -214.935 Base-Backbone interact. energy: -0.305 local terms energy: -225.317728 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -769.996219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.996219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.396219 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -200.602 Base-Backbone interact. energy: 1.170 local terms energy: -221.952687 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -734.540259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.540259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.540259 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.690 local terms energy: -220.780659 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -723.132915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.132915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732915 (E_RNA) where: Base-Base interactions energy: -403.896 where: short stacking energy: -175.050 Base-Backbone interact. energy: 1.753 local terms energy: -198.589765 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1100.392848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.392848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.792848 (E_RNA) where: Base-Base interactions energy: -674.409 where: short stacking energy: -296.420 Base-Backbone interact. energy: -2.661 local terms energy: -302.723396 where: bonds (distance) C4'-P energy: -56.311 bonds (distance) P-C4' energy: -54.432 flat angles C4'-P-C4' energy: -63.486 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -85.592 Dist. restrs. and SS energy: -120.600 (S_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: 426 Temperature: 0.950000 Total energy: -1054.438335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.438335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.238335 (E_RNA) where: Base-Base interactions energy: -656.895 where: short stacking energy: -295.368 Base-Backbone interact. energy: -1.352 local terms energy: -289.991554 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -87.639 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1016.550147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.550147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.950147 (E_RNA) where: Base-Base interactions energy: -607.393 where: short stacking energy: -277.861 Base-Backbone interact. energy: -0.397 local terms energy: -288.160041 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -77.579 Dist. restrs. and SS energy: -120.600 (S_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: 426 Temperature: 1.050000 Total energy: -992.095328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.095328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.695328 (E_RNA) where: Base-Base interactions energy: -593.892 where: short stacking energy: -268.440 Base-Backbone interact. energy: -1.023 local terms energy: -274.780408 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -60.295 flat angles C4'-P-C4' energy: -60.535 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -71.664 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -924.008971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.608971 (E_RNA) where: Base-Base interactions energy: -547.981 where: short stacking energy: -247.819 Base-Backbone interact. energy: -0.881 local terms energy: -252.746649 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -64.811 Dist. restrs. and SS energy: -122.400 (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: 426 Temperature: 1.150000 Total energy: -865.698269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.698269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.898269 (E_RNA) where: Base-Base interactions energy: -516.155 where: short stacking energy: -206.498 Base-Backbone interact. energy: 0.291 local terms energy: -231.033458 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -744.373053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.373053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.773053 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -202.600 Base-Backbone interact. energy: -0.689 local terms energy: -201.270720 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -835.723328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.723328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.723328 (E_RNA) where: Base-Base interactions energy: -506.684 where: short stacking energy: -229.944 Base-Backbone interact. energy: -2.270 local terms energy: -209.769217 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -718.983095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.983095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.583095 (E_RNA) where: Base-Base interactions energy: -394.590 where: short stacking energy: -183.250 Base-Backbone interact. energy: -0.843 local terms energy: -201.149643 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -682.568591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.568591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.568591 (E_RNA) where: Base-Base interactions energy: -368.879 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.573 local terms energy: -196.116374 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1084.864685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.864685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.064685 (E_RNA) where: Base-Base interactions energy: -669.206 where: short stacking energy: -306.260 Base-Backbone interact. energy: -1.427 local terms energy: -295.431500 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -62.222 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -83.192 Dist. restrs. and SS energy: -118.800 (S_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: 427 Temperature: 0.950000 Total energy: -1039.611136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.611136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.211136 (E_RNA) where: Base-Base interactions energy: -635.433 where: short stacking energy: -292.489 Base-Backbone interact. energy: 0.801 local terms energy: -300.579624 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -64.802 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -85.659 Dist. restrs. and SS energy: -104.400 (S_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: 427 Temperature: 1.000000 Total energy: -999.717181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.717181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.117181 (E_RNA) where: Base-Base interactions energy: -590.826 where: short stacking energy: -259.773 Base-Backbone interact. energy: -1.699 local terms energy: -286.591531 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -74.527 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -977.234832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.234832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.634832 (E_RNA) where: Base-Base interactions energy: -605.752 where: short stacking energy: -270.053 Base-Backbone interact. energy: -0.473 local terms energy: -250.409747 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -932.949581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.949581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.549581 (E_RNA) where: Base-Base interactions energy: -553.421 where: short stacking energy: -246.586 Base-Backbone interact. energy: -1.450 local terms energy: -255.678130 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -65.886 Dist. restrs. and SS energy: -122.400 (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: 427 Temperature: 1.150000 Total energy: -882.358218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.358218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.958218 (E_RNA) where: Base-Base interactions energy: -512.979 where: short stacking energy: -221.183 Base-Backbone interact. energy: -0.625 local terms energy: -246.353956 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -57.777 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -795.924996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.924996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.324996 (E_RNA) where: Base-Base interactions energy: -455.990 where: short stacking energy: -216.326 Base-Backbone interact. energy: -2.098 local terms energy: -217.236851 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -834.613237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.613237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.213237 (E_RNA) where: Base-Base interactions energy: -495.589 where: short stacking energy: -211.732 Base-Backbone interact. energy: -1.852 local terms energy: -214.772562 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -716.384471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.384471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.584471 (E_RNA) where: Base-Base interactions energy: -394.897 where: short stacking energy: -159.293 Base-Backbone interact. energy: -1.052 local terms energy: -201.635510 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -709.567002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.567002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.167002 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -166.203 Base-Backbone interact. energy: 0.421 local terms energy: -201.688292 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1085.031200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.031200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.631200 (E_RNA) where: Base-Base interactions energy: -660.434 where: short stacking energy: -296.212 Base-Backbone interact. energy: -1.893 local terms energy: -300.304398 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -86.792 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1067.022832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.022832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.622832 (E_RNA) where: Base-Base interactions energy: -672.068 where: short stacking energy: -305.899 Base-Backbone interact. energy: -1.459 local terms energy: -289.096625 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -87.600 Dist. restrs. and SS energy: -104.400 (S_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: -1016.366447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.366447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.766447 (E_RNA) where: Base-Base interactions energy: -605.578 where: short stacking energy: -280.776 Base-Backbone interact. energy: -0.804 local terms energy: -289.384670 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -60.164 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -78.888 Dist. restrs. and SS energy: -120.600 (S_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: 428 Temperature: 1.050000 Total energy: -989.070970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.070970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.270970 (E_RNA) where: Base-Base interactions energy: -597.613 where: short stacking energy: -269.325 Base-Backbone interact. energy: -1.634 local terms energy: -271.024521 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -71.638 Dist. restrs. and SS energy: -118.800 (S_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: 428 Temperature: 1.100000 Total energy: -958.905622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.905622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.105622 (E_RNA) where: Base-Base interactions energy: -575.799 where: short stacking energy: -249.069 Base-Backbone interact. energy: -2.700 local terms energy: -261.606182 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -67.007 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -857.000099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.000099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.200099 (E_RNA) where: Base-Base interactions energy: -517.492 where: short stacking energy: -222.511 Base-Backbone interact. energy: -0.824 local terms energy: -219.884245 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -53.232 Dist. restrs. and SS energy: -118.800 (S_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: 428 Temperature: 1.200000 Total energy: -866.350262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.350262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.550262 (E_RNA) where: Base-Base interactions energy: -504.724 where: short stacking energy: -225.501 Base-Backbone interact. energy: 1.301 local terms energy: -244.126929 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -58.681 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -782.493718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.493718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.893718 (E_RNA) where: Base-Base interactions energy: -453.782 where: short stacking energy: -198.351 Base-Backbone interact. energy: -0.031 local terms energy: -208.080714 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -729.104219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.104219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.304219 (E_RNA) where: Base-Base interactions energy: -424.088 where: short stacking energy: -187.725 Base-Backbone interact. energy: -1.076 local terms energy: -185.139916 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -693.693338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.693338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.293338 (E_RNA) where: Base-Base interactions energy: -375.424 where: short stacking energy: -159.053 Base-Backbone interact. energy: 0.037 local terms energy: -195.905910 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1090.891972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.891972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.491972 (E_RNA) where: Base-Base interactions energy: -668.352 where: short stacking energy: -291.294 Base-Backbone interact. energy: -2.774 local terms energy: -297.366142 where: bonds (distance) C4'-P energy: -60.547 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -64.270 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -80.252 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1037.220777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.220777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.620777 (E_RNA) where: Base-Base interactions energy: -627.827 where: short stacking energy: -293.724 Base-Backbone interact. energy: -0.314 local terms energy: -306.480300 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -64.940 flat angles P-C4'-P energy: -46.349 tors. eta vs tors. theta energy: -90.260 Dist. restrs. and SS energy: -102.600 (S_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: -1024.207629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.207629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.607629 (E_RNA) where: Base-Base interactions energy: -619.213 where: short stacking energy: -279.028 Base-Backbone interact. energy: -1.997 local terms energy: -282.397828 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -62.449 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -69.948 Dist. restrs. and SS energy: -120.600 (S_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: 429 Temperature: 1.050000 Total energy: -995.110101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.110101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.510101 (E_RNA) where: Base-Base interactions energy: -597.164 where: short stacking energy: -261.319 Base-Backbone interact. energy: -2.439 local terms energy: -274.907004 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -74.700 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -956.365814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.365814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.565814 (E_RNA) where: Base-Base interactions energy: -561.316 where: short stacking energy: -232.908 Base-Backbone interact. energy: -1.540 local terms energy: -274.709840 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -44.076 tors. eta vs tors. theta energy: -66.857 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -924.221991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.221991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.821991 (E_RNA) where: Base-Base interactions energy: -551.063 where: short stacking energy: -235.609 Base-Backbone interact. energy: -0.144 local terms energy: -250.615153 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -60.133 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -852.280712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.280712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.480712 (E_RNA) where: Base-Base interactions energy: -517.518 where: short stacking energy: -218.188 Base-Backbone interact. energy: -0.316 local terms energy: -215.646370 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -57.759 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -751.839330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.839330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.239330 (E_RNA) where: Base-Base interactions energy: -405.145 where: short stacking energy: -180.868 Base-Backbone interact. energy: -1.319 local terms energy: -224.774899 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: -120.600 (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: 429 Temperature: 1.300000 Total energy: -720.655221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.655221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.055221 (E_RNA) where: Base-Base interactions energy: -394.290 where: short stacking energy: -178.840 Base-Backbone interact. energy: -1.595 local terms energy: -204.170265 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -689.622850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.622850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822850 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -167.011 Base-Backbone interact. energy: 0.840 local terms energy: -191.978470 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1092.386875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.386875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.986875 (E_RNA) where: Base-Base interactions energy: -665.272 where: short stacking energy: -298.626 Base-Backbone interact. energy: -1.046 local terms energy: -303.668611 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -64.567 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -85.794 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1057.160469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.160469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.760469 (E_RNA) where: Base-Base interactions energy: -647.804 where: short stacking energy: -285.106 Base-Backbone interact. energy: 0.331 local terms energy: -305.288154 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -63.096 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -91.489 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -992.567458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.567458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.967458 (E_RNA) where: Base-Base interactions energy: -609.537 where: short stacking energy: -272.836 Base-Backbone interact. energy: -1.068 local terms energy: -261.361762 where: bonds (distance) C4'-P energy: -58.739 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -73.533 Dist. restrs. and SS energy: -120.600 (S_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: 430 Temperature: 1.050000 Total energy: -989.335826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.335826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.935826 (E_RNA) where: Base-Base interactions energy: -577.869 where: short stacking energy: -263.485 Base-Backbone interact. energy: -2.132 local terms energy: -286.934646 where: bonds (distance) C4'-P energy: -57.447 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -74.254 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -946.568647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.568647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.168647 (E_RNA) where: Base-Base interactions energy: -567.865 where: short stacking energy: -256.195 Base-Backbone interact. energy: -0.502 local terms energy: -255.801789 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -71.968 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -902.148784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.148784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.748784 (E_RNA) where: Base-Base interactions energy: -530.533 where: short stacking energy: -225.649 Base-Backbone interact. energy: -0.638 local terms energy: -248.578448 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -58.354 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -843.505139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.505139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.905139 (E_RNA) where: Base-Base interactions energy: -507.699 where: short stacking energy: -228.420 Base-Backbone interact. energy: -1.371 local terms energy: -213.835045 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -56.816 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -736.591349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.591349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.991349 (E_RNA) where: Base-Base interactions energy: -403.288 where: short stacking energy: -180.455 Base-Backbone interact. energy: -0.818 local terms energy: -211.885533 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: -120.600 (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: 430 Temperature: 1.300000 Total energy: -728.899556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.899556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.499556 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -189.509 Base-Backbone interact. energy: 0.374 local terms energy: -198.785858 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -706.475821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.475821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.875821 (E_RNA) where: Base-Base interactions energy: -376.807 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.201 local terms energy: -208.868397 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1104.246338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.246338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.846338 (E_RNA) where: Base-Base interactions energy: -679.038 where: short stacking energy: -300.848 Base-Backbone interact. energy: -2.230 local terms energy: -300.578287 where: bonds (distance) C4'-P energy: -62.912 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -82.057 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1057.102832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.102832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.502832 (E_RNA) where: Base-Base interactions energy: -645.270 where: short stacking energy: -292.625 Base-Backbone interact. energy: -2.484 local terms energy: -306.748839 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -62.026 flat angles C4'-P-C4' energy: -60.104 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -88.360 Dist. restrs. and SS energy: -102.600 (S_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: 431 Temperature: 1.000000 Total energy: -1017.813170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.813170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.413170 (E_RNA) where: Base-Base interactions energy: -614.713 where: short stacking energy: -275.195 Base-Backbone interact. energy: -2.545 local terms energy: -278.154910 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -74.605 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -996.618782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.618782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.218782 (E_RNA) where: Base-Base interactions energy: -599.764 where: short stacking energy: -269.922 Base-Backbone interact. energy: -2.171 local terms energy: -272.283396 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -77.696 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -940.331407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.331407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.531407 (E_RNA) where: Base-Base interactions energy: -559.635 where: short stacking energy: -252.355 Base-Backbone interact. energy: -2.296 local terms energy: -259.600111 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -69.317 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -856.326875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.326875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.726875 (E_RNA) where: Base-Base interactions energy: -510.640 where: short stacking energy: -226.231 Base-Backbone interact. energy: -0.948 local terms energy: -224.138644 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -54.711 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -865.225106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.225106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.825106 (E_RNA) where: Base-Base interactions energy: -518.421 where: short stacking energy: -214.860 Base-Backbone interact. energy: -1.204 local terms energy: -223.200564 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -734.043510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.043510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.243510 (E_RNA) where: Base-Base interactions energy: -395.588 where: short stacking energy: -177.561 Base-Backbone interact. energy: -0.993 local terms energy: -218.663042 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -730.038898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.038898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.638898 (E_RNA) where: Base-Base interactions energy: -402.243 where: short stacking energy: -180.138 Base-Backbone interact. energy: 3.357 local terms energy: -208.752524 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -738.587763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.587763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.187763 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -165.077 Base-Backbone interact. energy: -2.670 local terms energy: -206.515557 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1075.091567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.091567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.691567 (E_RNA) where: Base-Base interactions energy: -676.978 where: short stacking energy: -309.011 Base-Backbone interact. energy: -2.253 local terms energy: -291.460902 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -64.955 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -92.058 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1093.095421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.095421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.695421 (E_RNA) where: Base-Base interactions energy: -659.354 where: short stacking energy: -288.219 Base-Backbone interact. energy: -3.724 local terms energy: -307.617903 where: bonds (distance) C4'-P energy: -63.317 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -60.011 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -83.855 Dist. restrs. and SS energy: -122.400 (S_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: 432 Temperature: 1.000000 Total energy: -1019.797515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.797515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.397515 (E_RNA) where: Base-Base interactions energy: -617.423 where: short stacking energy: -277.222 Base-Backbone interact. energy: -1.574 local terms energy: -278.400407 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -73.286 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1007.873596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.873596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.473596 (E_RNA) where: Base-Base interactions energy: -617.447 where: short stacking energy: -281.086 Base-Backbone interact. energy: 1.073 local terms energy: -269.099679 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -66.105 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -78.425 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -939.595639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.595639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.995639 (E_RNA) where: Base-Base interactions energy: -568.795 where: short stacking energy: -238.425 Base-Backbone interact. energy: -2.546 local terms energy: -247.654620 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -59.032 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -894.786375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.786375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.586375 (E_RNA) where: Base-Base interactions energy: -538.910 where: short stacking energy: -239.430 Base-Backbone interact. energy: 2.243 local terms energy: -242.920171 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -54.147 Dist. restrs. and SS energy: -115.200 (S_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: 432 Temperature: 1.200000 Total energy: -844.863573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.863573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.263573 (E_RNA) where: Base-Base interactions energy: -504.567 where: short stacking energy: -223.050 Base-Backbone interact. energy: -1.123 local terms energy: -218.573301 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -736.552735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.552735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.752735 (E_RNA) where: Base-Base interactions energy: -404.536 where: short stacking energy: -163.954 Base-Backbone interact. energy: -1.275 local terms energy: -211.941647 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: -118.800 (S_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: 432 Temperature: 1.300000 Total energy: -766.830110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.830110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.030110 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -198.942 Base-Backbone interact. energy: -1.449 local terms energy: -203.033912 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -714.954345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.954345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.354345 (E_RNA) where: Base-Base interactions energy: -389.681 where: short stacking energy: -175.195 Base-Backbone interact. energy: -0.155 local terms energy: -204.517953 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1101.365158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.365158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.965158 (E_RNA) where: Base-Base interactions energy: -672.701 where: short stacking energy: -304.649 Base-Backbone interact. energy: -0.915 local terms energy: -323.349153 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -99.182 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1043.501683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.501683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.101683 (E_RNA) where: Base-Base interactions energy: -641.158 where: short stacking energy: -271.321 Base-Backbone interact. energy: -0.444 local terms energy: -279.500069 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -58.684 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -73.391 Dist. restrs. and SS energy: -122.400 (S_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: 433 Temperature: 1.000000 Total energy: -1044.520775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.520775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.120775 (E_RNA) where: Base-Base interactions energy: -630.511 where: short stacking energy: -287.862 Base-Backbone interact. energy: -1.485 local terms energy: -290.124179 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -80.321 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -950.981071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.981071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.381071 (E_RNA) where: Base-Base interactions energy: -560.563 where: short stacking energy: -245.157 Base-Backbone interact. energy: 1.156 local terms energy: -270.974374 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -61.159 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -63.872 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -964.413419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.413419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.613419 (E_RNA) where: Base-Base interactions energy: -586.948 where: short stacking energy: -270.007 Base-Backbone interact. energy: -1.241 local terms energy: -257.424621 where: bonds (distance) C4'-P energy: -55.408 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -72.232 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -852.514398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.514398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.914398 (E_RNA) where: Base-Base interactions energy: -494.842 where: short stacking energy: -210.986 Base-Backbone interact. energy: -1.726 local terms energy: -235.345772 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -54.585 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -815.154165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.154165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.754165 (E_RNA) where: Base-Base interactions energy: -460.204 where: short stacking energy: -205.602 Base-Backbone interact. energy: -1.485 local terms energy: -231.065171 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -717.091446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.091446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.491446 (E_RNA) where: Base-Base interactions energy: -393.655 where: short stacking energy: -184.256 Base-Backbone interact. energy: -0.735 local terms energy: -202.101242 where: bonds (distance) C4'-P energy: -58.351 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: -120.600 (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: 433 Temperature: 1.300000 Total energy: -708.001681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.001681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.401681 (E_RNA) where: Base-Base interactions energy: -382.509 where: short stacking energy: -172.399 Base-Backbone interact. energy: 0.981 local terms energy: -205.874009 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -697.996602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.996602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.796602 (E_RNA) where: Base-Base interactions energy: -383.788 where: short stacking energy: -185.078 Base-Backbone interact. energy: -0.571 local terms energy: -198.437070 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1077.477727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.477727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.277727 (E_RNA) where: Base-Base interactions energy: -671.656 where: short stacking energy: -304.549 Base-Backbone interact. energy: -0.172 local terms energy: -299.448889 where: bonds (distance) C4'-P energy: -55.827 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -59.186 flat angles P-C4'-P energy: -45.328 tors. eta vs tors. theta energy: -87.782 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1037.490703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.490703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.890703 (E_RNA) where: Base-Base interactions energy: -628.918 where: short stacking energy: -273.081 Base-Backbone interact. energy: -1.973 local terms energy: -285.999742 where: bonds (distance) C4'-P energy: -54.604 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -43.161 tors. eta vs tors. theta energy: -74.234 Dist. restrs. and SS energy: -120.600 (S_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: 434 Temperature: 1.000000 Total energy: -1036.516979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.516979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.916979 (E_RNA) where: Base-Base interactions energy: -635.511 where: short stacking energy: -281.381 Base-Backbone interact. energy: -3.301 local terms energy: -277.104342 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -76.916 Dist. restrs. and SS energy: -120.600 (S_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: 434 Temperature: 1.050000 Total energy: -951.939882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.939882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.539882 (E_RNA) where: Base-Base interactions energy: -577.037 where: short stacking energy: -258.933 Base-Backbone interact. energy: -0.101 local terms energy: -252.401889 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -42.088 tors. eta vs tors. theta energy: -63.876 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -966.570495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.570495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.970495 (E_RNA) where: Base-Base interactions energy: -578.055 where: short stacking energy: -267.497 Base-Backbone interact. energy: -0.116 local terms energy: -267.799804 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -78.876 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -878.306341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.306341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.306341 (E_RNA) where: Base-Base interactions energy: -535.788 where: short stacking energy: -246.304 Base-Backbone interact. energy: 2.343 local terms energy: -227.861253 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: -117.000 (S_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: 434 Temperature: 1.200000 Total energy: -818.577352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.577352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.977352 (E_RNA) where: Base-Base interactions energy: -466.287 where: short stacking energy: -209.683 Base-Backbone interact. energy: -0.990 local terms energy: -230.700297 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -713.706506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.706506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.106506 (E_RNA) where: Base-Base interactions energy: -386.067 where: short stacking energy: -156.714 Base-Backbone interact. energy: -1.331 local terms energy: -205.708090 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -713.090997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.090997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.490997 (E_RNA) where: Base-Base interactions energy: -397.027 where: short stacking energy: -172.475 Base-Backbone interact. energy: -0.522 local terms energy: -194.942026 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -719.306325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.306325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.506325 (E_RNA) where: Base-Base interactions energy: -403.175 where: short stacking energy: -182.573 Base-Backbone interact. energy: 1.010 local terms energy: -198.341179 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: -118.800 (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: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1073.819004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.819004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.219004 (E_RNA) where: Base-Base interactions energy: -679.962 where: short stacking energy: -305.445 Base-Backbone interact. energy: 0.094 local terms energy: -291.350995 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -60.523 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -86.433 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1080.464146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.464146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.864146 (E_RNA) where: Base-Base interactions energy: -662.273 where: short stacking energy: -293.439 Base-Backbone interact. energy: -1.911 local terms energy: -295.680233 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -82.396 Dist. restrs. and SS energy: -120.600 (S_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: 435 Temperature: 1.000000 Total energy: -1015.290528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.290528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.290528 (E_RNA) where: Base-Base interactions energy: -628.225 where: short stacking energy: -269.263 Base-Backbone interact. energy: -2.454 local terms energy: -267.611430 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -74.223 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -989.434215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.434215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.034215 (E_RNA) where: Base-Base interactions energy: -605.703 where: short stacking energy: -273.079 Base-Backbone interact. energy: -0.385 local terms energy: -260.945738 where: bonds (distance) C4'-P energy: -51.156 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -71.112 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -929.832916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.832916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.032916 (E_RNA) where: Base-Base interactions energy: -561.564 where: short stacking energy: -263.139 Base-Backbone interact. energy: -1.660 local terms energy: -247.808579 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -72.104 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -917.378396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.378396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.178396 (E_RNA) where: Base-Base interactions energy: -554.432 where: short stacking energy: -242.502 Base-Backbone interact. energy: -0.940 local terms energy: -246.805943 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -60.273 Dist. restrs. and SS energy: -115.200 (S_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: -849.971583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.971583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.571583 (E_RNA) where: Base-Base interactions energy: -492.088 where: short stacking energy: -217.712 Base-Backbone interact. energy: -0.568 local terms energy: -234.915052 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -776.270799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.270799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.470799 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -181.561 Base-Backbone interact. energy: -2.201 local terms energy: -232.972119 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: -118.800 (S_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: -706.247507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.247507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.047507 (E_RNA) where: Base-Base interactions energy: -385.603 where: short stacking energy: -175.322 Base-Backbone interact. energy: 0.688 local terms energy: -206.132112 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: -115.200 (S_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: -706.942166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.942166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.542166 (E_RNA) where: Base-Base interactions energy: -390.538 where: short stacking energy: -178.691 Base-Backbone interact. energy: -1.485 local terms energy: -192.518762 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1096.632849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.632849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.032849 (E_RNA) where: Base-Base interactions energy: -677.976 where: short stacking energy: -300.041 Base-Backbone interact. energy: 1.248 local terms energy: -299.304679 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -65.149 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -88.897 Dist. restrs. and SS energy: -120.600 (S_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: 436 Temperature: 0.950000 Total energy: -1067.235601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.235601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.835601 (E_RNA) where: Base-Base interactions energy: -676.947 where: short stacking energy: -292.907 Base-Backbone interact. energy: 1.705 local terms energy: -287.593251 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -64.297 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -87.013 Dist. restrs. and SS energy: -104.400 (S_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: 436 Temperature: 1.000000 Total energy: -1043.826567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.826567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.826567 (E_RNA) where: Base-Base interactions energy: -653.930 where: short stacking energy: -274.245 Base-Backbone interact. energy: -4.535 local terms energy: -268.361959 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -70.409 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -983.370982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.370982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.770982 (E_RNA) where: Base-Base interactions energy: -579.530 where: short stacking energy: -264.903 Base-Backbone interact. energy: -0.088 local terms energy: -283.152120 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -76.979 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -942.640917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.640917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.240917 (E_RNA) where: Base-Base interactions energy: -563.114 where: short stacking energy: -252.754 Base-Backbone interact. energy: 2.076 local terms energy: -259.202742 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -62.828 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -72.498 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -936.135506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.135506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.135506 (E_RNA) where: Base-Base interactions energy: -555.262 where: short stacking energy: -247.849 Base-Backbone interact. energy: -2.459 local terms energy: -261.414292 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -69.876 Dist. restrs. and SS energy: -117.000 (S_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: -819.919981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.919981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.319981 (E_RNA) where: Base-Base interactions energy: -484.441 where: short stacking energy: -203.051 Base-Backbone interact. energy: 1.042 local terms energy: -215.920504 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -763.756640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.756640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.756640 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -188.461 Base-Backbone interact. energy: -1.607 local terms energy: -222.571951 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: -117.000 (S_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: -716.772612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.772612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.172612 (E_RNA) where: Base-Base interactions energy: -380.474 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.766 local terms energy: -214.932868 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -59.078 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -680.160761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.160761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360761 (E_RNA) where: Base-Base interactions energy: -393.834 where: short stacking energy: -184.542 Base-Backbone interact. energy: 0.687 local terms energy: -177.213648 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1093.798156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.798156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.998156 (E_RNA) where: Base-Base interactions energy: -665.441 where: short stacking energy: -294.414 Base-Backbone interact. energy: -1.816 local terms energy: -307.740622 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -64.659 flat angles P-C4'-P energy: -46.611 tors. eta vs tors. theta energy: -88.955 Dist. restrs. and SS energy: -118.800 (S_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: 437 Temperature: 0.950000 Total energy: -1054.957600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.957600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.757600 (E_RNA) where: Base-Base interactions energy: -649.535 where: short stacking energy: -284.484 Base-Backbone interact. energy: 0.186 local terms energy: -299.408552 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -63.106 flat angles P-C4'-P energy: -46.238 tors. eta vs tors. theta energy: -86.778 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1016.486378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.486378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.086378 (E_RNA) where: Base-Base interactions energy: -611.307 where: short stacking energy: -264.932 Base-Backbone interact. energy: 1.543 local terms energy: -284.322305 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -73.211 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1000.586747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.586747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.986747 (E_RNA) where: Base-Base interactions energy: -596.959 where: short stacking energy: -285.376 Base-Backbone interact. energy: -2.008 local terms energy: -281.020109 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -79.472 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -912.913593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.913593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.113593 (E_RNA) where: Base-Base interactions energy: -542.293 where: short stacking energy: -246.037 Base-Backbone interact. energy: 1.109 local terms energy: -252.929655 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -72.585 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -902.931991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.931991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.331991 (E_RNA) where: Base-Base interactions energy: -517.233 where: short stacking energy: -221.112 Base-Backbone interact. energy: -1.811 local terms energy: -263.288586 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -65.852 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -833.067608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.067608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.267608 (E_RNA) where: Base-Base interactions energy: -500.541 where: short stacking energy: -228.144 Base-Backbone interact. energy: -2.079 local terms energy: -211.647001 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -735.717075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.717075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.917075 (E_RNA) where: Base-Base interactions energy: -404.739 where: short stacking energy: -194.613 Base-Backbone interact. energy: -0.175 local terms energy: -212.002598 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -58.983 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -735.780625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.780625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.180625 (E_RNA) where: Base-Base interactions energy: -417.250 where: short stacking energy: -174.126 Base-Backbone interact. energy: 1.207 local terms energy: -199.137719 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -681.020400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.020400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.620400 (E_RNA) where: Base-Base interactions energy: -374.562 where: short stacking energy: -155.628 Base-Backbone interact. energy: -1.567 local terms energy: -191.490678 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1101.991264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.991264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.391264 (E_RNA) where: Base-Base interactions energy: -671.307 where: short stacking energy: -290.662 Base-Backbone interact. energy: -0.970 local terms energy: -309.113710 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -59.167 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -88.962 Dist. restrs. and SS energy: -120.600 (S_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: 438 Temperature: 0.950000 Total energy: -1038.807823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.807823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.207823 (E_RNA) where: Base-Base interactions energy: -639.854 where: short stacking energy: -293.998 Base-Backbone interact. energy: 1.532 local terms energy: -297.885503 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -80.881 Dist. restrs. and SS energy: -102.600 (S_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: 438 Temperature: 1.000000 Total energy: -1031.612839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.612839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.012839 (E_RNA) where: Base-Base interactions energy: -617.722 where: short stacking energy: -289.349 Base-Backbone interact. energy: -3.811 local terms energy: -289.479767 where: bonds (distance) C4'-P energy: -57.412 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -81.918 Dist. restrs. and SS energy: -120.600 (S_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: 438 Temperature: 1.050000 Total energy: -999.540759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.540759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.540759 (E_RNA) where: Base-Base interactions energy: -600.797 where: short stacking energy: -269.284 Base-Backbone interact. energy: 0.002 local terms energy: -281.745368 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -59.805 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -75.052 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -903.177506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.177506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.777506 (E_RNA) where: Base-Base interactions energy: -538.935 where: short stacking energy: -240.418 Base-Backbone interact. energy: -2.717 local terms energy: -239.125467 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -67.081 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -903.077498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.077498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.477498 (E_RNA) where: Base-Base interactions energy: -541.289 where: short stacking energy: -243.503 Base-Backbone interact. energy: -0.521 local terms energy: -240.668144 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -63.956 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -805.437779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.437779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.637779 (E_RNA) where: Base-Base interactions energy: -466.683 where: short stacking energy: -188.291 Base-Backbone interact. energy: 2.400 local terms energy: -222.355403 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -740.979855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.979855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.179855 (E_RNA) where: Base-Base interactions energy: -411.357 where: short stacking energy: -188.122 Base-Backbone interact. energy: 0.587 local terms energy: -211.409669 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -729.726189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.726189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.126189 (E_RNA) where: Base-Base interactions energy: -388.656 where: short stacking energy: -180.612 Base-Backbone interact. energy: 0.861 local terms energy: -221.330289 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -691.665916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.665916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.065916 (E_RNA) where: Base-Base interactions energy: -383.671 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.810 local terms energy: -186.584814 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -27.503 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1086.221612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.221612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.621612 (E_RNA) where: Base-Base interactions energy: -664.935 where: short stacking energy: -297.171 Base-Backbone interact. energy: -2.321 local terms energy: -298.365315 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -57.431 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -87.220 Dist. restrs. and SS energy: -120.600 (S_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: 439 Temperature: 0.950000 Total energy: -1034.425387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.425387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.225387 (E_RNA) where: Base-Base interactions energy: -634.758 where: short stacking energy: -296.291 Base-Backbone interact. energy: -1.225 local terms energy: -292.242654 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -49.426 tors. eta vs tors. theta energy: -84.301 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1005.764357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.764357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.564357 (E_RNA) where: Base-Base interactions energy: -606.521 where: short stacking energy: -270.264 Base-Backbone interact. energy: -2.111 local terms energy: -281.932103 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -77.578 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -992.005377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.005377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.405377 (E_RNA) where: Base-Base interactions energy: -593.858 where: short stacking energy: -260.143 Base-Backbone interact. energy: 1.671 local terms energy: -279.218381 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -57.306 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -70.049 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -923.777612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.777612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.177612 (E_RNA) where: Base-Base interactions energy: -544.710 where: short stacking energy: -241.362 Base-Backbone interact. energy: -0.082 local terms energy: -258.386340 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -70.256 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -883.363159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.363159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.763159 (E_RNA) where: Base-Base interactions energy: -517.944 where: short stacking energy: -217.814 Base-Backbone interact. energy: -0.435 local terms energy: -244.384239 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -62.908 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -861.924889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.924889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.124889 (E_RNA) where: Base-Base interactions energy: -492.128 where: short stacking energy: -217.451 Base-Backbone interact. energy: -2.404 local terms energy: -248.591992 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -746.906576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.906576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.506576 (E_RNA) where: Base-Base interactions energy: -410.239 where: short stacking energy: -194.343 Base-Backbone interact. energy: -1.280 local terms energy: -212.987139 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -729.904179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.904179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.104179 (E_RNA) where: Base-Base interactions energy: -406.922 where: short stacking energy: -202.985 Base-Backbone interact. energy: -2.657 local terms energy: -201.525269 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -683.159764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.159764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.559764 (E_RNA) where: Base-Base interactions energy: -374.574 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.116 local terms energy: -187.869385 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1088.311224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.311224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.911224 (E_RNA) where: Base-Base interactions energy: -670.486 where: short stacking energy: -302.416 Base-Backbone interact. energy: -2.835 local terms energy: -292.590670 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -79.887 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1059.429457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.429457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.029457 (E_RNA) where: Base-Base interactions energy: -658.268 where: short stacking energy: -293.476 Base-Backbone interact. energy: 0.030 local terms energy: -296.791770 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -45.840 tors. eta vs tors. theta energy: -87.696 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1027.304009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.304009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.504009 (E_RNA) where: Base-Base interactions energy: -622.217 where: short stacking energy: -290.648 Base-Backbone interact. energy: -5.460 local terms energy: -280.826754 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -62.836 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -76.375 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -976.386338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.386338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.386338 (E_RNA) where: Base-Base interactions energy: -591.003 where: short stacking energy: -275.302 Base-Backbone interact. energy: -0.368 local terms energy: -268.015673 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -74.521 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -947.683103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.683103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.083103 (E_RNA) where: Base-Base interactions energy: -557.862 where: short stacking energy: -255.104 Base-Backbone interact. energy: -1.726 local terms energy: -267.494697 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -45.561 tors. eta vs tors. theta energy: -72.598 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -915.666508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.666508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.066508 (E_RNA) where: Base-Base interactions energy: -541.988 where: short stacking energy: -245.791 Base-Backbone interact. energy: -1.119 local terms energy: -251.959537 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -61.033 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -55.540 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -752.629100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.629100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.829100 (E_RNA) where: Base-Base interactions energy: -418.846 where: short stacking energy: -199.338 Base-Backbone interact. energy: -0.826 local terms energy: -214.157088 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -814.161965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.161965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.561965 (E_RNA) where: Base-Base interactions energy: -473.381 where: short stacking energy: -203.875 Base-Backbone interact. energy: -1.144 local terms energy: -219.037672 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -695.265427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.265427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.265427 (E_RNA) where: Base-Base interactions energy: -378.848 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.628 local terms energy: -198.789334 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -689.749973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.749973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.149973 (E_RNA) where: Base-Base interactions energy: -378.577 where: short stacking energy: -165.871 Base-Backbone interact. energy: -1.608 local terms energy: -188.964895 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1102.210625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.210625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.810625 (E_RNA) where: Base-Base interactions energy: -685.411 where: short stacking energy: -294.987 Base-Backbone interact. energy: -2.613 local terms energy: -291.786634 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -80.318 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1048.450575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.450575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.050575 (E_RNA) where: Base-Base interactions energy: -645.814 where: short stacking energy: -301.189 Base-Backbone interact. energy: -0.471 local terms energy: -297.765649 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -64.470 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -84.595 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1004.244269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.244269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.844269 (E_RNA) where: Base-Base interactions energy: -615.961 where: short stacking energy: -265.644 Base-Backbone interact. energy: -2.817 local terms energy: -263.065964 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -62.976 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -70.290 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -971.294422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.294422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.694422 (E_RNA) where: Base-Base interactions energy: -591.352 where: short stacking energy: -269.335 Base-Backbone interact. energy: -1.571 local terms energy: -257.771371 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -77.132 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -977.580093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.580093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.180094 (E_RNA) where: Base-Base interactions energy: -580.416 where: short stacking energy: -256.839 Base-Backbone interact. energy: -2.806 local terms energy: -271.958033 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -59.899 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -67.849 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -890.105150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.105150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.305150 (E_RNA) where: Base-Base interactions energy: -537.142 where: short stacking energy: -229.864 Base-Backbone interact. energy: -0.790 local terms energy: -233.374045 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -56.473 Dist. restrs. and SS energy: -118.800 (S_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: 441 Temperature: 1.200000 Total energy: -753.912797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.912797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.912797 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -204.221 Base-Backbone interact. energy: -1.237 local terms energy: -198.532669 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: -117.000 (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: 441 Temperature: 1.250000 Total energy: -801.899245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.899245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.099245 (E_RNA) where: Base-Base interactions energy: -466.493 where: short stacking energy: -193.622 Base-Backbone interact. energy: -0.811 local terms energy: -215.795655 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: -118.800 (S_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: 441 Temperature: 1.300000 Total energy: -745.551806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.551806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.151806 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -185.126 Base-Backbone interact. energy: -0.860 local terms energy: -187.680441 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -693.657476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.657476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.457476 (E_RNA) where: Base-Base interactions energy: -384.679 where: short stacking energy: -164.885 Base-Backbone interact. energy: -2.923 local terms energy: -190.855482 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1097.538058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.538058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.738058 (E_RNA) where: Base-Base interactions energy: -682.381 where: short stacking energy: -295.749 Base-Backbone interact. energy: -0.847 local terms energy: -295.509679 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -44.872 tors. eta vs tors. theta energy: -84.907 Dist. restrs. and SS energy: -118.800 (S_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: 442 Temperature: 0.950000 Total energy: -1036.813486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.813486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.613486 (E_RNA) where: Base-Base interactions energy: -635.863 where: short stacking energy: -296.615 Base-Backbone interact. energy: -0.942 local terms energy: -293.808453 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -62.860 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -89.596 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1006.571774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.571774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.571774 (E_RNA) where: Base-Base interactions energy: -619.456 where: short stacking energy: -276.563 Base-Backbone interact. energy: -0.683 local terms energy: -269.432796 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -72.125 Dist. restrs. and SS energy: -117.000 (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: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -990.667838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.667838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.667838 (E_RNA) where: Base-Base interactions energy: -590.843 where: short stacking energy: -276.930 Base-Backbone interact. energy: -1.769 local terms energy: -281.056046 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -59.920 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -78.295 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -984.711395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.711395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.311395 (E_RNA) where: Base-Base interactions energy: -602.329 where: short stacking energy: -267.221 Base-Backbone interact. energy: 1.695 local terms energy: -261.677506 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -77.652 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -859.827779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.827779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.427779 (E_RNA) where: Base-Base interactions energy: -503.930 where: short stacking energy: -220.133 Base-Backbone interact. energy: 1.138 local terms energy: -234.636041 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -820.718192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.718192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.118192 (E_RNA) where: Base-Base interactions energy: -478.993 where: short stacking energy: -224.600 Base-Backbone interact. energy: 2.519 local terms energy: -223.644070 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -741.745824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.745824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.145824 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -175.382 Base-Backbone interact. energy: -1.497 local terms energy: -208.392043 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: -120.600 (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: 442 Temperature: 1.300000 Total energy: -718.910418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.910418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.110418 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -185.741 Base-Backbone interact. energy: 0.558 local terms energy: -188.830169 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -709.125676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.125676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.125676 (E_RNA) where: Base-Base interactions energy: -366.259 where: short stacking energy: -156.924 Base-Backbone interact. energy: -2.092 local terms energy: -223.774397 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1105.666178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.666178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.066178 (E_RNA) where: Base-Base interactions energy: -669.328 where: short stacking energy: -287.959 Base-Backbone interact. energy: -1.761 local terms energy: -313.977772 where: bonds (distance) C4'-P energy: -62.107 bonds (distance) P-C4' energy: -62.057 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -81.368 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1031.714031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.714031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.314031 (E_RNA) where: Base-Base interactions energy: -635.364 where: short stacking energy: -274.346 Base-Backbone interact. energy: -1.027 local terms energy: -272.922872 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -73.721 Dist. restrs. and SS energy: -122.400 (S_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: 443 Temperature: 1.000000 Total energy: -1026.594614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.594614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.394614 (E_RNA) where: Base-Base interactions energy: -637.646 where: short stacking energy: -298.090 Base-Backbone interact. energy: -1.436 local terms energy: -281.312657 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -83.267 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -997.185672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.185672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.585672 (E_RNA) where: Base-Base interactions energy: -610.209 where: short stacking energy: -262.587 Base-Backbone interact. energy: -2.121 local terms energy: -264.255485 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -72.487 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -966.581866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.581866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.181866 (E_RNA) where: Base-Base interactions energy: -572.573 where: short stacking energy: -244.826 Base-Backbone interact. energy: 0.235 local terms energy: -271.844112 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -74.372 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -870.733515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.733515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.333515 (E_RNA) where: Base-Base interactions energy: -503.653 where: short stacking energy: -209.337 Base-Backbone interact. energy: -0.143 local terms energy: -244.537679 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -65.199 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -814.593817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.593817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.593817 (E_RNA) where: Base-Base interactions energy: -458.128 where: short stacking energy: -197.667 Base-Backbone interact. energy: 0.507 local terms energy: -239.972627 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -61.299 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -732.435220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.435220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.835220 (E_RNA) where: Base-Base interactions energy: -409.972 where: short stacking energy: -182.766 Base-Backbone interact. energy: -0.218 local terms energy: -201.644665 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -742.677223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.677223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.277223 (E_RNA) where: Base-Base interactions energy: -390.392 where: short stacking energy: -170.434 Base-Backbone interact. energy: 0.153 local terms energy: -230.038554 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -702.363456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.363456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.763456 (E_RNA) where: Base-Base interactions energy: -397.373 where: short stacking energy: -165.123 Base-Backbone interact. energy: 0.123 local terms energy: -184.513147 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1086.335977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.335977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.535977 (E_RNA) where: Base-Base interactions energy: -680.184 where: short stacking energy: -295.411 Base-Backbone interact. energy: -1.608 local terms energy: -285.743984 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -55.814 flat angles C4'-P-C4' energy: -62.736 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -80.626 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1031.540243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.540243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.140243 (E_RNA) where: Base-Base interactions energy: -623.120 where: short stacking energy: -275.707 Base-Backbone interact. energy: 2.862 local terms energy: -288.882053 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -58.891 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -71.728 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. 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: -1023.681268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.681268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.081268 (E_RNA) where: Base-Base interactions energy: -627.745 where: short stacking energy: -271.599 Base-Backbone interact. energy: -2.394 local terms energy: -272.942661 where: bonds (distance) C4'-P energy: -53.638 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -72.148 Dist. restrs. and SS energy: -120.600 (S_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: 444 Temperature: 1.050000 Total energy: -1023.028360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.028360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.428360 (E_RNA) where: Base-Base interactions energy: -632.207 where: short stacking energy: -280.466 Base-Backbone interact. energy: -0.416 local terms energy: -287.805076 where: bonds (distance) C4'-P energy: -60.536 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -80.955 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -969.244275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.244275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.444275 (E_RNA) where: Base-Base interactions energy: -582.454 where: short stacking energy: -258.447 Base-Backbone interact. energy: -0.666 local terms energy: -267.323388 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -60.488 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -72.905 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -889.387857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.387857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.987857 (E_RNA) where: Base-Base interactions energy: -534.903 where: short stacking energy: -231.546 Base-Backbone interact. energy: -1.254 local terms energy: -230.830824 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -60.575 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -818.026630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.026630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.626630 (E_RNA) where: Base-Base interactions energy: -484.444 where: short stacking energy: -222.059 Base-Backbone interact. energy: 0.532 local terms energy: -220.714671 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -54.306 Dist. restrs. and SS energy: -113.400 (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: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -708.025357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.025357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.025357 (E_RNA) where: Base-Base interactions energy: -388.360 where: short stacking energy: -188.689 Base-Backbone interact. energy: -0.514 local terms energy: -202.150534 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -721.441151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.441151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.441151 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -188.184 Base-Backbone interact. energy: -0.203 local terms energy: -207.479328 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: -117.000 (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: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -689.013709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.013709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413709 (E_RNA) where: Base-Base interactions energy: -378.142 where: short stacking energy: -178.753 Base-Backbone interact. energy: -1.311 local terms energy: -188.961084 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1094.657955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.657955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.257955 (E_RNA) where: Base-Base interactions energy: -681.277 where: short stacking energy: -282.829 Base-Backbone interact. energy: -1.877 local terms energy: -289.103704 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -61.384 flat angles P-C4'-P energy: -47.770 tors. eta vs tors. theta energy: -77.888 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1027.950854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.950854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.950854 (E_RNA) where: Base-Base interactions energy: -632.791 where: short stacking energy: -278.534 Base-Backbone interact. energy: 0.906 local terms energy: -279.066628 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -60.159 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -71.468 Dist. restrs. and SS energy: -117.000 (S_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: 445 Temperature: 1.000000 Total energy: -1022.091266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.091266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.691266 (E_RNA) where: Base-Base interactions energy: -632.497 where: short stacking energy: -281.293 Base-Backbone interact. energy: -2.044 local terms energy: -265.149638 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -77.711 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1011.638692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.638692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.238692 (E_RNA) where: Base-Base interactions energy: -632.068 where: short stacking energy: -291.753 Base-Backbone interact. energy: -0.982 local terms energy: -274.189149 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -79.012 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -957.176896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.176896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.576896 (E_RNA) where: Base-Base interactions energy: -566.502 where: short stacking energy: -265.140 Base-Backbone interact. energy: 0.051 local terms energy: -270.125726 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -72.337 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -908.981309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.981309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.381309 (E_RNA) where: Base-Base interactions energy: -535.006 where: short stacking energy: -237.624 Base-Backbone interact. energy: -1.884 local terms energy: -251.491727 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -901.194108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.194108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.394108 (E_RNA) where: Base-Base interactions energy: -543.444 where: short stacking energy: -240.779 Base-Backbone interact. energy: -2.358 local terms energy: -236.592269 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -62.684 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -723.932702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.932702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.732702 (E_RNA) where: Base-Base interactions energy: -399.258 where: short stacking energy: -180.116 Base-Backbone interact. energy: 0.529 local terms energy: -210.003646 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -57.296 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -728.514259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.514259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.914259 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -190.230 Base-Backbone interact. energy: -0.302 local terms energy: -183.563294 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -709.055515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.055515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.855515 (E_RNA) where: Base-Base interactions energy: -405.565 where: short stacking energy: -181.300 Base-Backbone interact. energy: -2.889 local terms energy: -185.402201 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1093.905776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.905776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.505776 (E_RNA) where: Base-Base interactions energy: -683.229 where: short stacking energy: -300.274 Base-Backbone interact. energy: -2.077 local terms energy: -286.199080 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -83.655 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1056.045555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.045555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.445555 (E_RNA) where: Base-Base interactions energy: -656.257 where: short stacking energy: -292.892 Base-Backbone interact. energy: -1.003 local terms energy: -278.186003 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -76.869 Dist. restrs. and SS energy: -120.600 (S_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: 446 Temperature: 1.000000 Total energy: -1021.512046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.512046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.112046 (E_RNA) where: Base-Base interactions energy: -614.633 where: short stacking energy: -284.410 Base-Backbone interact. energy: -1.379 local terms energy: -301.099631 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -57.788 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -84.487 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1040.369207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.369207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.969207 (E_RNA) where: Base-Base interactions energy: -649.956 where: short stacking energy: -277.845 Base-Backbone interact. energy: -1.953 local terms energy: -266.059761 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -77.317 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -968.405778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.405778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.605778 (E_RNA) where: Base-Base interactions energy: -606.672 where: short stacking energy: -257.409 Base-Backbone interact. energy: -3.147 local terms energy: -239.786987 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -43.419 tors. eta vs tors. theta energy: -67.992 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -868.036805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.036805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.636805 (E_RNA) where: Base-Base interactions energy: -519.079 where: short stacking energy: -221.447 Base-Backbone interact. energy: -1.139 local terms energy: -225.418432 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -905.505672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.505672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.305672 (E_RNA) where: Base-Base interactions energy: -539.910 where: short stacking energy: -239.675 Base-Backbone interact. energy: -2.622 local terms energy: -247.773469 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -60.853 Dist. restrs. and SS energy: -115.200 (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: 446 Temperature: 1.250000 Total energy: -724.070383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.070383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.670383 (E_RNA) where: Base-Base interactions energy: -396.866 where: short stacking energy: -176.110 Base-Backbone interact. energy: 0.010 local terms energy: -204.814634 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -723.403895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.403895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.603895 (E_RNA) where: Base-Base interactions energy: -412.355 where: short stacking energy: -185.711 Base-Backbone interact. energy: -2.033 local terms energy: -190.215261 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -687.847137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.847137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.247137 (E_RNA) where: Base-Base interactions energy: -372.027 where: short stacking energy: -161.357 Base-Backbone interact. energy: 1.846 local terms energy: -197.066488 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1085.018967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.018967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.418967 (E_RNA) where: Base-Base interactions energy: -669.112 where: short stacking energy: -287.207 Base-Backbone interact. energy: -0.828 local terms energy: -294.478612 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -65.353 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -78.814 Dist. restrs. and SS energy: -120.600 (S_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: 447 Temperature: 0.950000 Total energy: -1027.003453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.003453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.603453 (E_RNA) where: Base-Base interactions energy: -642.518 where: short stacking energy: -296.740 Base-Backbone interact. energy: -0.067 local terms energy: -280.018863 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -82.664 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -1034.423975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.423975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.623975 (E_RNA) where: Base-Base interactions energy: -645.290 where: short stacking energy: -296.588 Base-Backbone interact. energy: -1.095 local terms energy: -269.239475 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -72.541 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -993.482530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.482530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.882530 (E_RNA) where: Base-Base interactions energy: -591.956 where: short stacking energy: -265.931 Base-Backbone interact. energy: -1.866 local terms energy: -279.061039 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -83.948 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -987.637244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.637244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.237244 (E_RNA) where: Base-Base interactions energy: -609.937 where: short stacking energy: -255.963 Base-Backbone interact. energy: -1.707 local terms energy: -253.593474 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -73.770 Dist. restrs. and SS energy: -122.400 (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: 447 Temperature: 1.150000 Total energy: -885.028798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.028798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.428798 (E_RNA) where: Base-Base interactions energy: -524.635 where: short stacking energy: -231.804 Base-Backbone interact. energy: 0.249 local terms energy: -240.042835 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -60.215 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -864.417357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.417357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.817357 (E_RNA) where: Base-Base interactions energy: -499.054 where: short stacking energy: -214.416 Base-Backbone interact. energy: 0.731 local terms energy: -245.493704 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -58.069 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -58.123 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -769.589634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.589634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.789634 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -176.883 Base-Backbone interact. energy: 1.168 local terms energy: -220.953797 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: -118.800 (S_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: 447 Temperature: 1.300000 Total energy: -713.183789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.183789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.183789 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -174.908 Base-Backbone interact. energy: -0.910 local terms energy: -189.800406 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: -117.000 (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: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -703.905708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.905708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.305708 (E_RNA) where: Base-Base interactions energy: -388.528 where: short stacking energy: -174.152 Base-Backbone interact. energy: -0.550 local terms energy: -194.228018 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1099.320516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.320516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.920516 (E_RNA) where: Base-Base interactions energy: -674.184 where: short stacking energy: -302.025 Base-Backbone interact. energy: -1.267 local terms energy: -301.469223 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -62.948 flat angles P-C4'-P energy: -49.654 tors. eta vs tors. theta energy: -83.327 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1045.333954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.333954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.933954 (E_RNA) where: Base-Base interactions energy: -652.537 where: short stacking energy: -291.483 Base-Backbone interact. energy: -0.711 local terms energy: -287.686043 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -79.923 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -1025.584766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.584766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.984766 (E_RNA) where: Base-Base interactions energy: -637.666 where: short stacking energy: -272.793 Base-Backbone interact. energy: -3.062 local terms energy: -264.256815 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -69.658 Dist. restrs. and SS energy: -120.600 (S_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: 448 Temperature: 1.050000 Total energy: -987.084096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.084096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.684096 (E_RNA) where: Base-Base interactions energy: -592.048 where: short stacking energy: -261.495 Base-Backbone interact. energy: 0.607 local terms energy: -273.243828 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -76.350 Dist. restrs. and SS energy: -122.400 (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: 448 Temperature: 1.100000 Total energy: -981.216809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.216809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.816809 (E_RNA) where: Base-Base interactions energy: -608.879 where: short stacking energy: -256.592 Base-Backbone interact. energy: -3.158 local terms energy: -246.779703 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -67.639 Dist. restrs. and SS energy: -122.400 (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: 448 Temperature: 1.150000 Total energy: -826.061030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.061030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.661030 (E_RNA) where: Base-Base interactions energy: -493.468 where: short stacking energy: -216.115 Base-Backbone interact. energy: 1.109 local terms energy: -211.302016 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -839.654992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.654992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.054992 (E_RNA) where: Base-Base interactions energy: -479.938 where: short stacking energy: -218.459 Base-Backbone interact. energy: -1.098 local terms energy: -238.018655 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -770.797681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.797681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.197681 (E_RNA) where: Base-Base interactions energy: -427.595 where: short stacking energy: -176.978 Base-Backbone interact. energy: -1.486 local terms energy: -221.116300 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -60.417 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: -120.600 (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: 448 Temperature: 1.300000 Total energy: -709.027375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.027375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.427375 (E_RNA) where: Base-Base interactions energy: -394.695 where: short stacking energy: -166.768 Base-Backbone interact. energy: 2.058 local terms energy: -195.790430 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -717.434194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.434194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.434194 (E_RNA) where: Base-Base interactions energy: -412.131 where: short stacking energy: -186.966 Base-Backbone interact. energy: -1.226 local terms energy: -187.077383 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1109.530115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.530115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.730115 (E_RNA) where: Base-Base interactions energy: -689.056 where: short stacking energy: -296.744 Base-Backbone interact. energy: -1.820 local terms energy: -299.854286 where: bonds (distance) C4'-P energy: -54.713 bonds (distance) P-C4' energy: -60.760 flat angles C4'-P-C4' energy: -65.538 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -77.150 Dist. restrs. and SS energy: -118.800 (S_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: 449 Temperature: 0.950000 Total energy: -1052.798191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.798191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.398191 (E_RNA) where: Base-Base interactions energy: -640.367 where: short stacking energy: -281.319 Base-Backbone interact. energy: -2.834 local terms energy: -287.197046 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -60.336 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -80.653 Dist. restrs. and SS energy: -122.400 (S_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: 449 Temperature: 1.000000 Total energy: -1028.987564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.987564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.187564 (E_RNA) where: Base-Base interactions energy: -631.652 where: short stacking energy: -289.515 Base-Backbone interact. energy: -2.273 local terms energy: -294.262390 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -92.961 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -977.863799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.863799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.263799 (E_RNA) where: Base-Base interactions energy: -589.593 where: short stacking energy: -252.535 Base-Backbone interact. energy: 1.494 local terms energy: -269.164884 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -69.309 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -968.410173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.410173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.810173 (E_RNA) where: Base-Base interactions energy: -592.550 where: short stacking energy: -268.927 Base-Backbone interact. energy: -0.911 local terms energy: -254.348698 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -55.791 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -76.631 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -843.885133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.885133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.885133 (E_RNA) where: Base-Base interactions energy: -489.225 where: short stacking energy: -222.607 Base-Backbone interact. energy: -0.500 local terms energy: -237.159859 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: -117.000 (S_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: 449 Temperature: 1.200000 Total energy: -810.443374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.443374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.043374 (E_RNA) where: Base-Base interactions energy: -459.862 where: short stacking energy: -192.589 Base-Backbone interact. energy: -0.221 local terms energy: -227.960027 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -55.344 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -722.517171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.517171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.117171 (E_RNA) where: Base-Base interactions energy: -425.018 where: short stacking energy: -176.760 Base-Backbone interact. energy: 1.294 local terms energy: -176.393116 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -730.851062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.851062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.051062 (E_RNA) where: Base-Base interactions energy: -397.185 where: short stacking energy: -189.705 Base-Backbone interact. energy: -0.539 local terms energy: -214.326909 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -708.257226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.257226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.457226 (E_RNA) where: Base-Base interactions energy: -379.912 where: short stacking energy: -164.270 Base-Backbone interact. energy: -2.229 local terms energy: -207.316042 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1101.493341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.493341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.093341 (E_RNA) where: Base-Base interactions energy: -686.846 where: short stacking energy: -305.234 Base-Backbone interact. energy: -2.860 local terms energy: -289.386950 where: bonds (distance) C4'-P energy: -61.519 bonds (distance) P-C4' energy: -53.688 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -82.699 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1023.615944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.615944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.215944 (E_RNA) where: Base-Base interactions energy: -617.203 where: short stacking energy: -263.399 Base-Backbone interact. energy: -0.509 local terms energy: -283.504242 where: bonds (distance) C4'-P energy: -53.943 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -61.406 flat angles P-C4'-P energy: -43.484 tors. eta vs tors. theta energy: -75.650 Dist. restrs. and SS energy: -122.400 (S_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: 450 Temperature: 1.000000 Total energy: -1021.113761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.113761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.913761 (E_RNA) where: Base-Base interactions energy: -616.688 where: short stacking energy: -278.967 Base-Backbone interact. energy: -1.002 local terms energy: -297.224015 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -63.265 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -83.337 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1003.310795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.310795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.910795 (E_RNA) where: Base-Base interactions energy: -606.443 where: short stacking energy: -276.097 Base-Backbone interact. energy: -0.249 local terms energy: -274.219455 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -65.414 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -78.228 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -977.365990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.365990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.965990 (E_RNA) where: Base-Base interactions energy: -591.875 where: short stacking energy: -255.499 Base-Backbone interact. energy: -1.682 local terms energy: -261.409231 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -70.827 Dist. restrs. and SS energy: -122.400 (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: 450 Temperature: 1.150000 Total energy: -832.406602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.406602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.006602 (E_RNA) where: Base-Base interactions energy: -493.049 where: short stacking energy: -211.742 Base-Backbone interact. energy: -0.170 local terms energy: -216.787375 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -758.095565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.095565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.695565 (E_RNA) where: Base-Base interactions energy: -404.424 where: short stacking energy: -197.987 Base-Backbone interact. energy: -0.564 local terms energy: -230.707361 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -783.441032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.441032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.841032 (E_RNA) where: Base-Base interactions energy: -442.177 where: short stacking energy: -190.626 Base-Backbone interact. energy: 1.224 local terms energy: -221.887279 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -699.068998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.068998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.668998 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -163.067 Base-Backbone interact. energy: -1.158 local terms energy: -194.015880 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -702.986143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.986143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.786143 (E_RNA) where: Base-Base interactions energy: -407.778 where: short stacking energy: -177.992 Base-Backbone interact. energy: 1.707 local terms energy: -181.715422 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1117.600061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.600061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.200061 (E_RNA) where: Base-Base interactions energy: -688.910 where: short stacking energy: -296.749 Base-Backbone interact. energy: -3.195 local terms energy: -303.095489 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -55.875 flat angles C4'-P-C4' energy: -66.711 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -81.061 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1022.461872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.461872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.061872 (E_RNA) where: Base-Base interactions energy: -614.876 where: short stacking energy: -287.776 Base-Backbone interact. energy: -1.115 local terms energy: -302.071109 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -57.517 flat angles C4'-P-C4' energy: -62.602 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -83.777 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1011.144445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.144445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.744446 (E_RNA) where: Base-Base interactions energy: -607.097 where: short stacking energy: -262.407 Base-Backbone interact. energy: 0.079 local terms energy: -281.726375 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -64.538 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -70.148 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1011.639666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.639666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.239666 (E_RNA) where: Base-Base interactions energy: -611.894 where: short stacking energy: -274.588 Base-Backbone interact. energy: -1.048 local terms energy: -276.297538 where: bonds (distance) C4'-P energy: -61.778 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -73.926 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -952.605119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.605119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.005119 (E_RNA) where: Base-Base interactions energy: -568.982 where: short stacking energy: -260.285 Base-Backbone interact. energy: -0.127 local terms energy: -262.895845 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -72.069 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -824.469643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.469643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.869643 (E_RNA) where: Base-Base interactions energy: -488.102 where: short stacking energy: -215.118 Base-Backbone interact. energy: -2.905 local terms energy: -212.863020 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -774.789556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.789556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.189556 (E_RNA) where: Base-Base interactions energy: -439.649 where: short stacking energy: -189.078 Base-Backbone interact. energy: -2.461 local terms energy: -212.079875 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -732.813312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.813312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.213312 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -174.717 Base-Backbone interact. energy: 0.151 local terms energy: -193.346033 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -695.697271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.697271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.297271 (E_RNA) where: Base-Base interactions energy: -360.767 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.061 local terms energy: -212.468692 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -689.098828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.098828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.498828 (E_RNA) where: Base-Base interactions energy: -384.934 where: short stacking energy: -175.303 Base-Backbone interact. energy: -0.513 local terms energy: -183.052229 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1094.061218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.061218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.461218 (E_RNA) where: Base-Base interactions energy: -690.069 where: short stacking energy: -299.539 Base-Backbone interact. energy: -1.547 local terms energy: -281.844624 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -56.839 flat angles C4'-P-C4' energy: -59.983 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -83.104 Dist. restrs. and SS energy: -120.600 (S_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: 452 Temperature: 0.950000 Total energy: -1053.088759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.088759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.888759 (E_RNA) where: Base-Base interactions energy: -636.835 where: short stacking energy: -307.121 Base-Backbone interact. energy: -0.449 local terms energy: -309.605177 where: bonds (distance) C4'-P energy: -58.948 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -61.217 flat angles P-C4'-P energy: -50.980 tors. eta vs tors. theta energy: -87.339 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1029.492224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.492224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.892224 (E_RNA) where: Base-Base interactions energy: -638.871 where: short stacking energy: -277.433 Base-Backbone interact. energy: -1.506 local terms energy: -268.515049 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -63.835 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -67.746 Dist. restrs. and SS energy: -120.600 (S_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: 452 Temperature: 1.050000 Total energy: -1001.084748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.084748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.684748 (E_RNA) where: Base-Base interactions energy: -613.564 where: short stacking energy: -261.543 Base-Backbone interact. energy: -1.632 local terms energy: -263.488413 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -44.076 tors. eta vs tors. theta energy: -70.287 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -972.878072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.878072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.478072 (E_RNA) where: Base-Base interactions energy: -578.127 where: short stacking energy: -254.277 Base-Backbone interact. energy: -1.149 local terms energy: -271.201937 where: bonds (distance) C4'-P energy: -56.878 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -58.311 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -72.946 Dist. restrs. and SS energy: -122.400 (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: 452 Temperature: 1.150000 Total energy: -863.401723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.401723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.801723 (E_RNA) where: Base-Base interactions energy: -509.605 where: short stacking energy: -240.429 Base-Backbone interact. energy: 0.184 local terms energy: -233.381462 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -54.851 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -741.409231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.409231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.609231 (E_RNA) where: Base-Base interactions energy: -406.069 where: short stacking energy: -187.695 Base-Backbone interact. energy: -1.329 local terms energy: -215.211152 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -723.814634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.814634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.214634 (E_RNA) where: Base-Base interactions energy: -392.927 where: short stacking energy: -177.423 Base-Backbone interact. energy: 0.122 local terms energy: -210.409809 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -759.352018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.352018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.952018 (E_RNA) where: Base-Base interactions energy: -404.742 where: short stacking energy: -174.644 Base-Backbone interact. energy: -0.473 local terms energy: -231.736558 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -717.192415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.192415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.592415 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -183.876 Base-Backbone interact. energy: -1.181 local terms energy: -193.200437 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1103.746268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.746268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.346268 (E_RNA) where: Base-Base interactions energy: -688.661 where: short stacking energy: -308.335 Base-Backbone interact. energy: -1.345 local terms energy: -291.339401 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -58.933 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -48.983 tors. eta vs tors. theta energy: -82.315 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1049.582047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.582047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.982047 (E_RNA) where: Base-Base interactions energy: -642.068 where: short stacking energy: -280.190 Base-Backbone interact. energy: -1.295 local terms energy: -303.618732 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -89.732 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1022.992297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.992297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.592297 (E_RNA) where: Base-Base interactions energy: -628.502 where: short stacking energy: -274.058 Base-Backbone interact. energy: -0.267 local terms energy: -271.823565 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -61.808 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -71.461 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1008.721044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.721044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.321044 (E_RNA) where: Base-Base interactions energy: -622.730 where: short stacking energy: -270.979 Base-Backbone interact. energy: -0.459 local terms energy: -263.131181 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -60.317 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -73.103 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -988.217903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.217903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.817903 (E_RNA) where: Base-Base interactions energy: -615.048 where: short stacking energy: -279.109 Base-Backbone interact. energy: 1.434 local terms energy: -252.203937 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -78.537 Dist. restrs. and SS energy: -122.400 (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: 453 Temperature: 1.150000 Total energy: -834.644556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.644556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.844556 (E_RNA) where: Base-Base interactions energy: -472.010 where: short stacking energy: -214.199 Base-Backbone interact. energy: -1.906 local terms energy: -241.928542 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: -118.800 (S_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: 453 Temperature: 1.200000 Total energy: -768.886584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.886584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.486584 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -212.492 Base-Backbone interact. energy: -0.101 local terms energy: -207.700624 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -744.401785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.401785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.801785 (E_RNA) where: Base-Base interactions energy: -428.520 where: short stacking energy: -175.401 Base-Backbone interact. energy: -0.584 local terms energy: -194.698004 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -721.184491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.184491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.384491 (E_RNA) where: Base-Base interactions energy: -409.657 where: short stacking energy: -188.080 Base-Backbone interact. energy: -1.844 local terms energy: -199.884117 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -719.221883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.221883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.621883 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -186.836 Base-Backbone interact. energy: -1.795 local terms energy: -187.278973 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1095.015072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.015072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.615072 (E_RNA) where: Base-Base interactions energy: -680.578 where: short stacking energy: -290.724 Base-Backbone interact. energy: -2.165 local terms energy: -289.871920 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -65.214 flat angles P-C4'-P energy: -44.262 tors. eta vs tors. theta energy: -78.447 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1041.768587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.768587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.368587 (E_RNA) where: Base-Base interactions energy: -644.360 where: short stacking energy: -287.574 Base-Backbone interact. energy: -0.411 local terms energy: -292.597420 where: bonds (distance) C4'-P energy: -53.688 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -62.441 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -83.610 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1024.156963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.156963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.756963 (E_RNA) where: Base-Base interactions energy: -620.858 where: short stacking energy: -281.113 Base-Backbone interact. energy: -3.352 local terms energy: -277.546689 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -74.233 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1008.710153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.710153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.110153 (E_RNA) where: Base-Base interactions energy: -627.933 where: short stacking energy: -276.675 Base-Backbone interact. energy: 2.055 local terms energy: -262.232059 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -72.148 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1000.774751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.774751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.774751 (E_RNA) where: Base-Base interactions energy: -621.867 where: short stacking energy: -267.296 Base-Backbone interact. energy: -2.471 local terms energy: -259.437001 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -63.166 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -70.251 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -850.347652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.347652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.547652 (E_RNA) where: Base-Base interactions energy: -512.295 where: short stacking energy: -234.449 Base-Backbone interact. energy: -0.530 local terms energy: -218.723263 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: -118.800 (S_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: 454 Temperature: 1.200000 Total energy: -803.827699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.827699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.427699 (E_RNA) where: Base-Base interactions energy: -453.921 where: short stacking energy: -224.145 Base-Backbone interact. energy: -0.657 local terms energy: -226.849755 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -724.729351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.729351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.929351 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -176.825 Base-Backbone interact. energy: 0.401 local terms energy: -194.359407 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: -118.800 (S_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: 454 Temperature: 1.300000 Total energy: -718.869943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.869943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.269943 (E_RNA) where: Base-Base interactions energy: -394.887 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.710 local terms energy: -211.672295 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -709.482353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.482353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.882353 (E_RNA) where: Base-Base interactions energy: -396.530 where: short stacking energy: -177.330 Base-Backbone interact. energy: -1.649 local terms energy: -190.703491 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1094.187483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.187483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.587483 (E_RNA) where: Base-Base interactions energy: -681.185 where: short stacking energy: -308.169 Base-Backbone interact. energy: -2.144 local terms energy: -290.258473 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -65.162 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -78.893 Dist. restrs. and SS energy: -120.600 (S_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: -1050.525621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.525621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.125621 (E_RNA) where: Base-Base interactions energy: -649.931 where: short stacking energy: -274.547 Base-Backbone interact. energy: -0.254 local terms energy: -277.940564 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -58.766 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -77.562 Dist. restrs. and SS energy: -122.400 (S_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: 455 Temperature: 1.000000 Total energy: -1024.588475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.588475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.188475 (E_RNA) where: Base-Base interactions energy: -625.708 where: short stacking energy: -275.691 Base-Backbone interact. energy: -1.529 local terms energy: -292.951553 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -79.801 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1010.875464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.875464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.475464 (E_RNA) where: Base-Base interactions energy: -598.654 where: short stacking energy: -262.905 Base-Backbone interact. energy: -0.102 local terms energy: -289.718574 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -60.746 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -45.680 tors. eta vs tors. theta energy: -69.897 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1000.472504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.472504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.072504 (E_RNA) where: Base-Base interactions energy: -624.597 where: short stacking energy: -275.467 Base-Backbone interact. energy: -0.093 local terms energy: -253.382752 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -77.444 Dist. restrs. and SS energy: -122.400 (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: 455 Temperature: 1.150000 Total energy: -827.889934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.889934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.489934 (E_RNA) where: Base-Base interactions energy: -475.577 where: short stacking energy: -207.993 Base-Backbone interact. energy: -1.191 local terms energy: -228.722385 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -766.513045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.513045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.913045 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -201.847 Base-Backbone interact. energy: 0.421 local terms energy: -227.098068 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -718.405541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.405541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.805541 (E_RNA) where: Base-Base interactions energy: -394.656 where: short stacking energy: -172.764 Base-Backbone interact. energy: -2.958 local terms energy: -200.191668 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: -120.600 (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: 455 Temperature: 1.300000 Total energy: -713.329299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.329299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.929299 (E_RNA) where: Base-Base interactions energy: -387.753 where: short stacking energy: -177.213 Base-Backbone interact. energy: 2.821 local terms energy: -205.996973 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -701.539723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.539723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.539723 (E_RNA) where: Base-Base interactions energy: -389.882 where: short stacking energy: -176.070 Base-Backbone interact. energy: -1.537 local terms energy: -193.120280 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1060.119845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.119845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.719845 (E_RNA) where: Base-Base interactions energy: -655.016 where: short stacking energy: -278.502 Base-Backbone interact. energy: -2.193 local terms energy: -280.511258 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -46.363 tors. eta vs tors. theta energy: -76.519 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1085.311423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.311423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.711423 (E_RNA) where: Base-Base interactions energy: -679.754 where: short stacking energy: -300.610 Base-Backbone interact. energy: 1.606 local terms energy: -286.563981 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -84.228 Dist. restrs. and SS energy: -120.600 (S_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: 456 Temperature: 1.000000 Total energy: -1011.793269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.793269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.393269 (E_RNA) where: Base-Base interactions energy: -621.116 where: short stacking energy: -287.930 Base-Backbone interact. energy: -0.341 local terms energy: -285.936589 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -82.842 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -984.268363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.268363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.468363 (E_RNA) where: Base-Base interactions energy: -597.180 where: short stacking energy: -269.658 Base-Backbone interact. energy: 0.850 local terms energy: -269.138220 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -74.006 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -973.432398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.432398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.032398 (E_RNA) where: Base-Base interactions energy: -594.791 where: short stacking energy: -268.774 Base-Backbone interact. energy: -1.636 local terms energy: -254.606027 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -62.161 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: -122.400 (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: 456 Temperature: 1.150000 Total energy: -820.181381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.181381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.781381 (E_RNA) where: Base-Base interactions energy: -490.029 where: short stacking energy: -215.726 Base-Backbone interact. energy: -1.504 local terms energy: -206.249173 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -747.643576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.643576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.043576 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -188.216 Base-Backbone interact. energy: -1.390 local terms energy: -210.633576 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -755.501639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.501639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.101639 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -187.117 Base-Backbone interact. energy: -0.933 local terms energy: -221.357524 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -720.024222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.024222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.424222 (E_RNA) where: Base-Base interactions energy: -414.496 where: short stacking energy: -180.935 Base-Backbone interact. energy: -1.601 local terms energy: -183.326837 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -674.840229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.840229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.440229 (E_RNA) where: Base-Base interactions energy: -360.404 where: short stacking energy: -159.266 Base-Backbone interact. energy: 0.737 local terms energy: -201.773537 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: -113.400 (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: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1069.456100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.456100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.056100 (E_RNA) where: Base-Base interactions energy: -659.977 where: short stacking energy: -280.025 Base-Backbone interact. energy: 0.617 local terms energy: -287.695556 where: bonds (distance) C4'-P energy: -59.153 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -59.232 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1088.504078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.504078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.104078 (E_RNA) where: Base-Base interactions energy: -680.133 where: short stacking energy: -300.563 Base-Backbone interact. energy: -0.301 local terms energy: -285.670637 where: bonds (distance) C4'-P energy: -56.144 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -79.160 Dist. restrs. and SS energy: -122.400 (S_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: 457 Temperature: 1.000000 Total energy: -1012.261224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.261224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.661224 (E_RNA) where: Base-Base interactions energy: -624.263 where: short stacking energy: -281.598 Base-Backbone interact. energy: -1.919 local terms energy: -283.478630 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -90.214 Dist. restrs. and SS energy: -102.600 (S_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: 457 Temperature: 1.050000 Total energy: -1009.038207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.038207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.638207 (E_RNA) where: Base-Base interactions energy: -608.515 where: short stacking energy: -276.004 Base-Backbone interact. energy: -2.078 local terms energy: -276.044774 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -78.540 Dist. restrs. and SS energy: -122.400 (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: 457 Temperature: 1.100000 Total energy: -969.175612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.175612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.375612 (E_RNA) where: Base-Base interactions energy: -599.240 where: short stacking energy: -263.161 Base-Backbone interact. energy: -3.791 local terms energy: -247.345018 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -68.468 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -814.796375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.796375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.396375 (E_RNA) where: Base-Base interactions energy: -462.405 where: short stacking energy: -200.194 Base-Backbone interact. energy: -2.663 local terms energy: -227.328088 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -762.595125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.595125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.195125 (E_RNA) where: Base-Base interactions energy: -408.647 where: short stacking energy: -192.716 Base-Backbone interact. energy: -2.579 local terms energy: -228.969289 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -718.746906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.746906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.146906 (E_RNA) where: Base-Base interactions energy: -388.697 where: short stacking energy: -158.925 Base-Backbone interact. energy: -1.499 local terms energy: -207.951453 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -695.391213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.391213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.391213 (E_RNA) where: Base-Base interactions energy: -399.665 where: short stacking energy: -172.636 Base-Backbone interact. energy: 0.571 local terms energy: -179.296773 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -688.392980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.392980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.192980 (E_RNA) where: Base-Base interactions energy: -384.532 where: short stacking energy: -164.399 Base-Backbone interact. energy: -1.225 local terms energy: -187.436855 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1089.525322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.525322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.125322 (E_RNA) where: Base-Base interactions energy: -665.100 where: short stacking energy: -299.420 Base-Backbone interact. energy: -1.428 local terms energy: -300.596461 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -57.889 flat angles C4'-P-C4' energy: -64.430 flat angles P-C4'-P energy: -43.711 tors. eta vs tors. theta energy: -79.714 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1053.893460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.893460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.293460 (E_RNA) where: Base-Base interactions energy: -653.094 where: short stacking energy: -288.252 Base-Backbone interact. energy: -0.898 local terms energy: -279.301266 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -77.193 Dist. restrs. and SS energy: -120.600 (S_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: 458 Temperature: 1.000000 Total energy: -1000.465789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.465789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.865789 (E_RNA) where: Base-Base interactions energy: -606.572 where: short stacking energy: -292.270 Base-Backbone interact. energy: -1.326 local terms energy: -289.967400 where: bonds (distance) C4'-P energy: -55.375 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -87.313 Dist. restrs. and SS energy: -102.600 (S_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: 458 Temperature: 1.050000 Total energy: -991.172765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.172765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.772765 (E_RNA) where: Base-Base interactions energy: -606.898 where: short stacking energy: -263.463 Base-Backbone interact. energy: -1.179 local terms energy: -260.695765 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -75.183 Dist. restrs. and SS energy: -122.400 (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: 458 Temperature: 1.100000 Total energy: -949.024508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.024508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.624508 (E_RNA) where: Base-Base interactions energy: -579.384 where: short stacking energy: -239.523 Base-Backbone interact. energy: -2.019 local terms energy: -245.221801 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -59.189 Dist. restrs. and SS energy: -122.400 (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: 458 Temperature: 1.150000 Total energy: -839.538816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.538816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.738816 (E_RNA) where: Base-Base interactions energy: -487.157 where: short stacking energy: -203.473 Base-Backbone interact. energy: 0.182 local terms energy: -233.763748 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: -118.800 (S_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: 458 Temperature: 1.200000 Total energy: -761.682158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.682158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.682158 (E_RNA) where: Base-Base interactions energy: -418.080 where: short stacking energy: -189.408 Base-Backbone interact. energy: -1.030 local terms energy: -225.571920 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -714.217472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.217472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617472 (E_RNA) where: Base-Base interactions energy: -385.993 where: short stacking energy: -181.637 Base-Backbone interact. energy: -0.642 local terms energy: -206.982248 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: -120.600 (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: 458 Temperature: 1.300000 Total energy: -728.007723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.007723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.207723 (E_RNA) where: Base-Base interactions energy: -407.982 where: short stacking energy: -174.236 Base-Backbone interact. energy: -1.933 local terms energy: -199.292672 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -681.277552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.277552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.677552 (E_RNA) where: Base-Base interactions energy: -410.235 where: short stacking energy: -177.802 Base-Backbone interact. energy: -0.209 local terms energy: -150.233847 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1103.862372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.862372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.262372 (E_RNA) where: Base-Base interactions energy: -688.912 where: short stacking energy: -293.047 Base-Backbone interact. energy: -3.645 local terms energy: -290.705717 where: bonds (distance) C4'-P energy: -58.316 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -77.532 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1074.648601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.648601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.248601 (E_RNA) where: Base-Base interactions energy: -665.899 where: short stacking energy: -287.934 Base-Backbone interact. energy: 0.570 local terms energy: -286.919474 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -82.953 Dist. restrs. and SS energy: -122.400 (S_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: 459 Temperature: 1.000000 Total energy: -1004.772097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.772097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.572097 (E_RNA) where: Base-Base interactions energy: -609.029 where: short stacking energy: -287.919 Base-Backbone interact. energy: -0.760 local terms energy: -288.783605 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -88.672 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1014.298436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.298436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.698436 (E_RNA) where: Base-Base interactions energy: -624.316 where: short stacking energy: -260.651 Base-Backbone interact. energy: -1.970 local terms energy: -267.412063 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -61.049 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -76.593 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -994.383351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.383351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.983351 (E_RNA) where: Base-Base interactions energy: -622.902 where: short stacking energy: -269.348 Base-Backbone interact. energy: -2.568 local terms energy: -246.513344 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -68.636 Dist. restrs. and SS energy: -122.400 (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: 459 Temperature: 1.150000 Total energy: -843.469775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.469775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.069775 (E_RNA) where: Base-Base interactions energy: -485.280 where: short stacking energy: -202.373 Base-Backbone interact. energy: -0.457 local terms energy: -235.333125 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -789.642523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.642523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.042523 (E_RNA) where: Base-Base interactions energy: -451.827 where: short stacking energy: -197.333 Base-Backbone interact. energy: -0.732 local terms energy: -216.483089 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -766.909770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.909770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.509770 (E_RNA) where: Base-Base interactions energy: -417.417 where: short stacking energy: -198.830 Base-Backbone interact. energy: 1.155 local terms energy: -228.247386 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -727.830076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.830076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.230076 (E_RNA) where: Base-Base interactions energy: -394.181 where: short stacking energy: -174.693 Base-Backbone interact. energy: -1.065 local terms energy: -220.983903 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -699.600458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.600458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.000458 (E_RNA) where: Base-Base interactions energy: -403.270 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.111 local terms energy: -175.619375 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1108.367838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.367838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.367838 (E_RNA) where: Base-Base interactions energy: -685.315 where: short stacking energy: -285.071 Base-Backbone interact. energy: -2.125 local terms energy: -303.928287 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -60.603 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -81.947 Dist. restrs. and SS energy: -117.000 (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: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1081.234815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.234815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.834815 (E_RNA) where: Base-Base interactions energy: -679.226 where: short stacking energy: -289.245 Base-Backbone interact. energy: -1.444 local terms energy: -278.164946 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -59.878 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -75.326 Dist. restrs. and SS energy: -122.400 (S_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: 460 Temperature: 1.000000 Total energy: -1025.426372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.426372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.826372 (E_RNA) where: Base-Base interactions energy: -618.754 where: short stacking energy: -279.577 Base-Backbone interact. energy: -1.213 local terms energy: -284.859395 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -64.734 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -78.201 Dist. restrs. and SS energy: -120.600 (S_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: 460 Temperature: 1.050000 Total energy: -955.463257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.463257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.463257 (E_RNA) where: Base-Base interactions energy: -595.334 where: short stacking energy: -269.913 Base-Backbone interact. energy: -0.918 local terms energy: -260.211829 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -75.156 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -966.379742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.379742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.779742 (E_RNA) where: Base-Base interactions energy: -583.762 where: short stacking energy: -262.530 Base-Backbone interact. energy: -0.504 local terms energy: -261.513955 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -59.337 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -69.557 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -847.271039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.271039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.071039 (E_RNA) where: Base-Base interactions energy: -498.219 where: short stacking energy: -219.231 Base-Backbone interact. energy: -2.081 local terms energy: -231.771132 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: -115.200 (S_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: 460 Temperature: 1.200000 Total energy: -762.478072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.478072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.878072 (E_RNA) where: Base-Base interactions energy: -424.995 where: short stacking energy: -201.990 Base-Backbone interact. energy: 1.711 local terms energy: -218.593580 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -739.199403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.199403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.999403 (E_RNA) where: Base-Base interactions energy: -407.322 where: short stacking energy: -196.337 Base-Backbone interact. energy: -1.478 local terms energy: -215.199475 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: -115.200 (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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -726.311349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.311349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.511349 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -176.284 Base-Backbone interact. energy: -1.413 local terms energy: -191.123563 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -699.621094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.621094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.021094 (E_RNA) where: Base-Base interactions energy: -386.848 where: short stacking energy: -166.286 Base-Backbone interact. energy: 0.390 local terms energy: -192.562834 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1106.269285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.269285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.669285 (E_RNA) where: Base-Base interactions energy: -693.334 where: short stacking energy: -306.564 Base-Backbone interact. energy: -1.926 local terms energy: -290.409130 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -57.195 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -84.469 Dist. restrs. and SS energy: -120.600 (S_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: 461 Temperature: 0.950000 Total energy: -1067.838386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.838386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.238386 (E_RNA) where: Base-Base interactions energy: -659.585 where: short stacking energy: -286.021 Base-Backbone interact. energy: -1.739 local terms energy: -285.913753 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -61.097 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -81.551 Dist. restrs. and SS energy: -120.600 (S_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: 461 Temperature: 1.000000 Total energy: -1028.557858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.557858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.157858 (E_RNA) where: Base-Base interactions energy: -622.294 where: short stacking energy: -266.697 Base-Backbone interact. energy: -0.933 local terms energy: -282.930542 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -78.220 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -949.085639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.085639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.485639 (E_RNA) where: Base-Base interactions energy: -570.128 where: short stacking energy: -256.138 Base-Backbone interact. energy: -0.277 local terms energy: -258.080764 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -60.508 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -949.249159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.249159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.049159 (E_RNA) where: Base-Base interactions energy: -583.465 where: short stacking energy: -250.598 Base-Backbone interact. energy: 1.398 local terms energy: -260.981766 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -76.288 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -857.908019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.908019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.508019 (E_RNA) where: Base-Base interactions energy: -485.356 where: short stacking energy: -228.583 Base-Backbone interact. energy: -0.573 local terms energy: -249.578719 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -750.037505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.037505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.437505 (E_RNA) where: Base-Base interactions energy: -417.269 where: short stacking energy: -192.217 Base-Backbone interact. energy: -1.674 local terms energy: -210.493681 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -741.118781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.118781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.718781 (E_RNA) where: Base-Base interactions energy: -412.973 where: short stacking energy: -203.616 Base-Backbone interact. energy: -1.285 local terms energy: -204.460675 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -713.490069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.490069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.290069 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -181.826 Base-Backbone interact. energy: 1.804 local terms energy: -188.718106 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: -115.200 (S_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: 461 Temperature: 1.350000 Total energy: -662.197201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.197201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.797201 (E_RNA) where: Base-Base interactions energy: -360.394 where: short stacking energy: -134.285 Base-Backbone interact. energy: 0.371 local terms energy: -179.774772 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1112.863936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.863936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.263936 (E_RNA) where: Base-Base interactions energy: -693.431 where: short stacking energy: -297.667 Base-Backbone interact. energy: -3.289 local terms energy: -295.544477 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -64.961 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -82.342 Dist. restrs. and SS energy: -120.600 (S_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: 462 Temperature: 0.950000 Total energy: -1068.918087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.918087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.318087 (E_RNA) where: Base-Base interactions energy: -644.411 where: short stacking energy: -279.648 Base-Backbone interact. energy: -2.886 local terms energy: -301.020283 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -63.525 flat angles P-C4'-P energy: -43.080 tors. eta vs tors. theta energy: -82.094 Dist. restrs. and SS energy: -120.600 (S_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: 462 Temperature: 1.000000 Total energy: -1032.869719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.869719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.469719 (E_RNA) where: Base-Base interactions energy: -624.132 where: short stacking energy: -262.707 Base-Backbone interact. energy: -1.646 local terms energy: -284.692096 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -60.147 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -77.960 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -968.346384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.346384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.746384 (E_RNA) where: Base-Base interactions energy: -572.312 where: short stacking energy: -247.200 Base-Backbone interact. energy: -1.769 local terms energy: -273.665951 where: bonds (distance) C4'-P energy: -55.447 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -61.470 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -63.660 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -921.612034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.612034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.212034 (E_RNA) where: Base-Base interactions energy: -531.477 where: short stacking energy: -250.393 Base-Backbone interact. energy: -1.802 local terms energy: -283.933510 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -65.548 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -69.092 Dist. restrs. and SS energy: -104.400 (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: 462 Temperature: 1.150000 Total energy: -848.139944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.139944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.539944 (E_RNA) where: Base-Base interactions energy: -505.908 where: short stacking energy: -226.216 Base-Backbone interact. energy: -1.724 local terms energy: -219.907878 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -750.306936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.306936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.106936 (E_RNA) where: Base-Base interactions energy: -412.794 where: short stacking energy: -196.361 Base-Backbone interact. energy: 0.760 local terms energy: -223.072641 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: -115.200 (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: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -724.967834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.967834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.367834 (E_RNA) where: Base-Base interactions energy: -385.821 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.631 local terms energy: -217.915438 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: -120.600 (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: 462 Temperature: 1.300000 Total energy: -704.972713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.972713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.772713 (E_RNA) where: Base-Base interactions energy: -385.540 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.901 local terms energy: -203.330966 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: -115.200 (S_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: 462 Temperature: 1.350000 Total energy: -686.496676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.496676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.096676 (E_RNA) where: Base-Base interactions energy: -377.793 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.876 local terms energy: -194.427369 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1115.181677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.181677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.581677 (E_RNA) where: Base-Base interactions energy: -685.596 where: short stacking energy: -305.880 Base-Backbone interact. energy: -3.496 local terms energy: -305.489242 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -62.828 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -84.251 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1070.577061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.577061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.977061 (E_RNA) where: Base-Base interactions energy: -655.716 where: short stacking energy: -282.822 Base-Backbone interact. energy: -0.802 local terms energy: -293.458870 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -61.420 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -84.950 Dist. restrs. and SS energy: -120.600 (S_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: 463 Temperature: 1.000000 Total energy: -1025.658525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.658525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.258525 (E_RNA) where: Base-Base interactions energy: -638.786 where: short stacking energy: -283.913 Base-Backbone interact. energy: -1.033 local terms energy: -263.438889 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -76.426 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -966.147185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.147185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.947185 (E_RNA) where: Base-Base interactions energy: -585.725 where: short stacking energy: -270.787 Base-Backbone interact. energy: -2.848 local terms energy: -262.374037 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -44.344 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -940.065509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.065509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.665509 (E_RNA) where: Base-Base interactions energy: -571.021 where: short stacking energy: -271.557 Base-Backbone interact. energy: -0.145 local terms energy: -264.499713 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -54.944 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -66.868 Dist. restrs. and SS energy: -104.400 (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: 463 Temperature: 1.150000 Total energy: -856.624573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.624573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.024573 (E_RNA) where: Base-Base interactions energy: -510.370 where: short stacking energy: -241.641 Base-Backbone interact. energy: -0.079 local terms energy: -225.575086 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -60.332 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -759.959590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.959590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.159590 (E_RNA) where: Base-Base interactions energy: -439.717 where: short stacking energy: -198.094 Base-Backbone interact. energy: -0.127 local terms energy: -201.315950 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -732.218972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.218972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.818972 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -182.135 Base-Backbone interact. energy: 1.151 local terms energy: -197.580978 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -715.069564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.069564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.269564 (E_RNA) where: Base-Base interactions energy: -400.000 where: short stacking energy: -168.193 Base-Backbone interact. energy: -1.044 local terms energy: -195.224924 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -685.891723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.891723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.091723 (E_RNA) where: Base-Base interactions energy: -376.768 where: short stacking energy: -149.870 Base-Backbone interact. energy: -1.983 local terms energy: -188.340311 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1085.047840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.047840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.647840 (E_RNA) where: Base-Base interactions energy: -661.718 where: short stacking energy: -277.545 Base-Backbone interact. energy: 0.858 local terms energy: -301.787634 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -83.281 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1078.940341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.940341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.540341 (E_RNA) where: Base-Base interactions energy: -670.134 where: short stacking energy: -296.298 Base-Backbone interact. energy: -0.108 local terms energy: -286.299169 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -56.533 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -81.256 Dist. restrs. and SS energy: -122.400 (S_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: -1027.231537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.231537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.831537 (E_RNA) where: Base-Base interactions energy: -627.440 where: short stacking energy: -269.665 Base-Backbone interact. energy: 0.519 local terms energy: -277.910250 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -56.036 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -73.112 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -975.431461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.431461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.031461 (E_RNA) where: Base-Base interactions energy: -587.650 where: short stacking energy: -262.529 Base-Backbone interact. energy: -1.853 local terms energy: -263.528780 where: bonds (distance) C4'-P energy: -54.004 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -72.154 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -920.947399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.947399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.747399 (E_RNA) where: Base-Base interactions energy: -558.165 where: short stacking energy: -237.414 Base-Backbone interact. energy: -2.123 local terms energy: -254.459812 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -59.765 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -66.197 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -837.441940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.441940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.841940 (E_RNA) where: Base-Base interactions energy: -490.968 where: short stacking energy: -220.045 Base-Backbone interact. energy: 0.803 local terms energy: -226.677148 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -55.711 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -734.524604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.524604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.924604 (E_RNA) where: Base-Base interactions energy: -415.075 where: short stacking energy: -174.076 Base-Backbone interact. energy: 0.162 local terms energy: -199.010871 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -742.659045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.659045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.059045 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -196.448 Base-Backbone interact. energy: 0.080 local terms energy: -201.792170 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -721.866903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.866903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.266903 (E_RNA) where: Base-Base interactions energy: -391.004 where: short stacking energy: -156.218 Base-Backbone interact. energy: 1.253 local terms energy: -211.516057 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -63.967 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -693.395347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.395347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.995347 (E_RNA) where: Base-Base interactions energy: -387.294 where: short stacking energy: -171.526 Base-Backbone interact. energy: -1.114 local terms energy: -182.587299 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1066.860159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.860159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.460159 (E_RNA) where: Base-Base interactions energy: -652.934 where: short stacking energy: -282.581 Base-Backbone interact. energy: -2.841 local terms energy: -288.685652 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -44.723 tors. eta vs tors. theta energy: -72.144 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1083.438943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.438943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.038943 (E_RNA) where: Base-Base interactions energy: -673.345 where: short stacking energy: -303.812 Base-Backbone interact. energy: -3.510 local terms energy: -284.183911 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -83.389 Dist. restrs. and SS energy: -122.400 (S_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: 465 Temperature: 1.000000 Total energy: -1052.608789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.608789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.008789 (E_RNA) where: Base-Base interactions energy: -647.967 where: short stacking energy: -280.179 Base-Backbone interact. energy: -2.468 local terms energy: -281.574320 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -61.973 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -81.564 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -940.167119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.167119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.767119 (E_RNA) where: Base-Base interactions energy: -554.767 where: short stacking energy: -260.506 Base-Backbone interact. energy: -3.175 local terms energy: -259.824857 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -70.875 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -905.602137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.602137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.202137 (E_RNA) where: Base-Base interactions energy: -540.193 where: short stacking energy: -247.065 Base-Backbone interact. energy: 1.302 local terms energy: -262.310805 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -72.508 Dist. restrs. and SS energy: -104.400 (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: 465 Temperature: 1.150000 Total energy: -838.308710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.308710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.708710 (E_RNA) where: Base-Base interactions energy: -490.531 where: short stacking energy: -206.311 Base-Backbone interact. energy: -0.608 local terms energy: -226.570040 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -730.970508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.970508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.370508 (E_RNA) where: Base-Base interactions energy: -396.509 where: short stacking energy: -185.840 Base-Backbone interact. energy: -0.844 local terms energy: -213.017786 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -732.817063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.817063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.017063 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -171.127 Base-Backbone interact. energy: -1.026 local terms energy: -205.088853 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: -118.800 (S_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: 465 Temperature: 1.300000 Total energy: -711.061935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.061935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.461935 (E_RNA) where: Base-Base interactions energy: -394.366 where: short stacking energy: -184.694 Base-Backbone interact. energy: -1.818 local terms energy: -194.277831 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -699.606881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.606881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.406881 (E_RNA) where: Base-Base interactions energy: -391.152 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.479 local terms energy: -192.775472 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1108.157243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.157243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.757243 (E_RNA) where: Base-Base interactions energy: -686.380 where: short stacking energy: -302.672 Base-Backbone interact. energy: -0.879 local terms energy: -298.498347 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -85.336 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1047.569555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.569555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.769555 (E_RNA) where: Base-Base interactions energy: -647.189 where: short stacking energy: -282.431 Base-Backbone interact. energy: -0.672 local terms energy: -280.908530 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -65.601 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -74.717 Dist. restrs. and SS energy: -118.800 (S_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: 466 Temperature: 1.000000 Total energy: -1044.326792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.326792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.926792 (E_RNA) where: Base-Base interactions energy: -645.269 where: short stacking energy: -282.375 Base-Backbone interact. energy: -0.792 local terms energy: -275.866328 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -64.963 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -78.025 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -954.837658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.837658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.237658 (E_RNA) where: Base-Base interactions energy: -567.572 where: short stacking energy: -264.284 Base-Backbone interact. energy: 0.493 local terms energy: -267.158147 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -61.031 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -63.494 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -941.301296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.301296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.701296 (E_RNA) where: Base-Base interactions energy: -571.888 where: short stacking energy: -260.539 Base-Backbone interact. energy: 0.350 local terms energy: -267.162896 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -74.639 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -846.318629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.318629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.918629 (E_RNA) where: Base-Base interactions energy: -515.649 where: short stacking energy: -227.884 Base-Backbone interact. energy: -0.896 local terms energy: -207.373479 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -753.238172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.238172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.638172 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -196.893 Base-Backbone interact. energy: 2.736 local terms energy: -206.633618 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -743.052276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.052276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.652276 (E_RNA) where: Base-Base interactions energy: -398.150 where: short stacking energy: -179.514 Base-Backbone interact. energy: -1.599 local terms energy: -220.903323 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -698.122544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.122544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.122544 (E_RNA) where: Base-Base interactions energy: -386.289 where: short stacking energy: -177.000 Base-Backbone interact. energy: -0.913 local terms energy: -193.920817 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: -117.000 (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: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -704.436149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.436149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.036149 (E_RNA) where: Base-Base interactions energy: -402.554 where: short stacking energy: -183.180 Base-Backbone interact. energy: -0.799 local terms energy: -178.683858 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1104.007736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.007736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.207736 (E_RNA) where: Base-Base interactions energy: -685.546 where: short stacking energy: -296.571 Base-Backbone interact. energy: -2.602 local terms energy: -297.059843 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -62.437 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -79.919 Dist. restrs. and SS energy: -118.800 (S_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: 467 Temperature: 0.950000 Total energy: -1034.309481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.309481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.909481 (E_RNA) where: Base-Base interactions energy: -642.550 where: short stacking energy: -272.277 Base-Backbone interact. energy: -1.947 local terms energy: -267.412704 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -69.614 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1028.915243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.915243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.515243 (E_RNA) where: Base-Base interactions energy: -628.361 where: short stacking energy: -273.709 Base-Backbone interact. energy: -1.199 local terms energy: -276.955654 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -77.906 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1006.728050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.728050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.528050 (E_RNA) where: Base-Base interactions energy: -615.953 where: short stacking energy: -269.925 Base-Backbone interact. energy: -1.206 local terms energy: -283.369144 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -62.364 flat angles P-C4'-P energy: -45.458 tors. eta vs tors. theta energy: -77.725 Dist. restrs. and SS energy: -106.200 (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: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -915.817670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.817670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.417670 (E_RNA) where: Base-Base interactions energy: -538.789 where: short stacking energy: -243.523 Base-Backbone interact. energy: -0.277 local terms energy: -254.351501 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -67.556 Dist. restrs. and SS energy: -122.400 (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: 467 Temperature: 1.150000 Total energy: -860.079197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.079197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.679197 (E_RNA) where: Base-Base interactions energy: -504.683 where: short stacking energy: -209.453 Base-Backbone interact. energy: -2.595 local terms energy: -230.401808 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -743.886575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.886575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.886575 (E_RNA) where: Base-Base interactions energy: -411.573 where: short stacking energy: -193.679 Base-Backbone interact. energy: 0.523 local terms energy: -215.835768 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -758.743243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.743243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.743243 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -188.932 Base-Backbone interact. energy: -2.192 local terms energy: -214.572418 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: -117.000 (S_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: 467 Temperature: 1.300000 Total energy: -711.135342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.135342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.135342 (E_RNA) where: Base-Base interactions energy: -394.184 where: short stacking energy: -170.976 Base-Backbone interact. energy: 0.640 local terms energy: -200.590852 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: -117.000 (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: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -700.682786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.682786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.082786 (E_RNA) where: Base-Base interactions energy: -376.440 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.849 local terms energy: -202.794226 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1094.302892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.302892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.902892 (E_RNA) where: Base-Base interactions energy: -682.192 where: short stacking energy: -308.580 Base-Backbone interact. energy: -1.286 local terms energy: -288.425139 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -60.611 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -81.935 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1058.331582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.331582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.731582 (E_RNA) where: Base-Base interactions energy: -668.225 where: short stacking energy: -289.617 Base-Backbone interact. energy: -0.557 local terms energy: -268.949733 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -77.202 Dist. restrs. and SS energy: -120.600 (S_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: 468 Temperature: 1.000000 Total energy: -1004.327909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.327909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.327909 (E_RNA) where: Base-Base interactions energy: -626.912 where: short stacking energy: -274.337 Base-Backbone interact. energy: -1.026 local terms energy: -277.389833 where: bonds (distance) C4'-P energy: -57.617 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -77.415 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1020.018160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.018160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.618160 (E_RNA) where: Base-Base interactions energy: -629.208 where: short stacking energy: -271.334 Base-Backbone interact. energy: -1.598 local terms energy: -266.811764 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -57.354 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -63.873 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -869.438042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.438042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.638042 (E_RNA) where: Base-Base interactions energy: -510.690 where: short stacking energy: -229.833 Base-Backbone interact. energy: -2.226 local terms energy: -237.721269 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -913.136625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.136625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.536625 (E_RNA) where: Base-Base interactions energy: -537.124 where: short stacking energy: -233.460 Base-Backbone interact. energy: -2.023 local terms energy: -253.389656 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -772.730144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.730144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.330144 (E_RNA) where: Base-Base interactions energy: -440.667 where: short stacking energy: -206.661 Base-Backbone interact. energy: -0.071 local terms energy: -209.592163 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -761.634724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.634724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.034724 (E_RNA) where: Base-Base interactions energy: -424.080 where: short stacking energy: -189.027 Base-Backbone interact. energy: -1.275 local terms energy: -215.680116 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -120.600 (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: 468 Temperature: 1.300000 Total energy: -713.224300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.224300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.824300 (E_RNA) where: Base-Base interactions energy: -393.476 where: short stacking energy: -174.961 Base-Backbone interact. energy: -0.839 local terms energy: -196.508729 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -687.566797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.566797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166797 (E_RNA) where: Base-Base interactions energy: -378.062 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.770 local terms energy: -195.334720 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1095.586310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.586310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.986310 (E_RNA) where: Base-Base interactions energy: -666.426 where: short stacking energy: -298.610 Base-Backbone interact. energy: -2.483 local terms energy: -306.077467 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -64.436 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -78.643 Dist. restrs. and SS energy: -120.600 (S_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: 469 Temperature: 0.950000 Total energy: -1050.532222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.532222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.132222 (E_RNA) where: Base-Base interactions energy: -645.909 where: short stacking energy: -286.487 Base-Backbone interact. energy: -1.014 local terms energy: -281.209353 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -45.771 tors. eta vs tors. theta energy: -75.104 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -999.673993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.673993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.473993 (E_RNA) where: Base-Base interactions energy: -623.477 where: short stacking energy: -275.739 Base-Backbone interact. energy: -0.468 local terms energy: -269.528469 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -56.205 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -73.451 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1017.348979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.348979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.548979 (E_RNA) where: Base-Base interactions energy: -632.445 where: short stacking energy: -259.774 Base-Backbone interact. energy: -0.980 local terms energy: -265.123753 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -71.070 Dist. restrs. and SS energy: -118.800 (S_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: 469 Temperature: 1.100000 Total energy: -906.334902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.334902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.534902 (E_RNA) where: Base-Base interactions energy: -533.549 where: short stacking energy: -244.831 Base-Backbone interact. energy: 1.016 local terms energy: -255.001817 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -899.371512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.371512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.171512 (E_RNA) where: Base-Base interactions energy: -539.557 where: short stacking energy: -249.849 Base-Backbone interact. energy: -1.443 local terms energy: -243.171184 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -63.674 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -764.056583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.056583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.456583 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -200.070 Base-Backbone interact. energy: 1.626 local terms energy: -226.560486 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -732.680096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.680096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.880096 (E_RNA) where: Base-Base interactions energy: -407.139 where: short stacking energy: -183.942 Base-Backbone interact. energy: -1.313 local terms energy: -205.427676 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: -118.800 (S_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: 469 Temperature: 1.300000 Total energy: -757.770410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.770410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.370410 (E_RNA) where: Base-Base interactions energy: -420.036 where: short stacking energy: -181.526 Base-Backbone interact. energy: -0.589 local terms energy: -214.745680 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -694.798546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.798546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.798546 (E_RNA) where: Base-Base interactions energy: -382.610 where: short stacking energy: -176.970 Base-Backbone interact. energy: -0.501 local terms energy: -194.687175 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1083.929198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.929198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.129198 (E_RNA) where: Base-Base interactions energy: -673.704 where: short stacking energy: -298.287 Base-Backbone interact. energy: -0.377 local terms energy: -291.048561 where: bonds (distance) C4'-P energy: -56.256 bonds (distance) P-C4' energy: -61.572 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -78.597 Dist. restrs. and SS energy: -118.800 (S_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: 470 Temperature: 0.950000 Total energy: -1061.759136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.759136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.359136 (E_RNA) where: Base-Base interactions energy: -657.013 where: short stacking energy: -298.102 Base-Backbone interact. energy: -0.857 local terms energy: -281.488694 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -60.763 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -78.507 Dist. restrs. and SS energy: -122.400 (S_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: 470 Temperature: 1.000000 Total energy: -1026.420382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.420382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.020382 (E_RNA) where: Base-Base interactions energy: -639.329 where: short stacking energy: -292.091 Base-Backbone interact. energy: -1.008 local terms energy: -281.683584 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -86.292 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1008.581229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.581229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.981229 (E_RNA) where: Base-Base interactions energy: -610.949 where: short stacking energy: -263.967 Base-Backbone interact. energy: -3.090 local terms energy: -273.942484 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -60.597 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -73.456 Dist. restrs. and SS energy: -120.600 (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: 470 Temperature: 1.100000 Total energy: -910.759957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.759957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.159957 (E_RNA) where: Base-Base interactions energy: -532.273 where: short stacking energy: -244.518 Base-Backbone interact. energy: -0.128 local terms energy: -257.759575 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -56.075 flat angles P-C4'-P energy: -45.444 tors. eta vs tors. theta energy: -64.976 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -889.919701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.919701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.319701 (E_RNA) where: Base-Base interactions energy: -513.674 where: short stacking energy: -230.606 Base-Backbone interact. energy: -3.398 local terms energy: -252.247720 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -64.534 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -754.112932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.112932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.312932 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -209.463 Base-Backbone interact. energy: -1.586 local terms energy: -199.205992 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -744.583415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.583415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.983415 (E_RNA) where: Base-Base interactions energy: -414.394 where: short stacking energy: -198.057 Base-Backbone interact. energy: 0.592 local terms energy: -210.181261 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: -120.600 (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: 470 Temperature: 1.300000 Total energy: -705.243329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.243329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843329 (E_RNA) where: Base-Base interactions energy: -397.593 where: short stacking energy: -175.211 Base-Backbone interact. energy: 0.615 local terms energy: -185.864912 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -697.913588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.913588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.513588 (E_RNA) where: Base-Base interactions energy: -405.985 where: short stacking energy: -177.553 Base-Backbone interact. energy: -1.028 local terms energy: -168.500411 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1096.370870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.370870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.970870 (E_RNA) where: Base-Base interactions energy: -682.551 where: short stacking energy: -300.923 Base-Backbone interact. energy: -2.732 local terms energy: -288.687183 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -54.453 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -76.791 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1035.867453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.867453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.667453 (E_RNA) where: Base-Base interactions energy: -628.991 where: short stacking energy: -273.660 Base-Backbone interact. energy: -0.046 local terms energy: -300.630618 where: bonds (distance) C4'-P energy: -53.653 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -79.584 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1046.132587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.132587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.732587 (E_RNA) where: Base-Base interactions energy: -644.607 where: short stacking energy: -292.252 Base-Backbone interact. energy: 1.150 local terms energy: -280.275445 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -78.954 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1006.342251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.342251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.542251 (E_RNA) where: Base-Base interactions energy: -623.580 where: short stacking energy: -254.979 Base-Backbone interact. energy: 0.846 local terms energy: -264.808630 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -70.710 Dist. restrs. and SS energy: -118.800 (S_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: 471 Temperature: 1.100000 Total energy: -900.382656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.382656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.182656 (E_RNA) where: Base-Base interactions energy: -527.536 where: short stacking energy: -230.992 Base-Backbone interact. energy: 1.764 local terms energy: -259.410458 where: bonds (distance) C4'-P energy: -58.069 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -45.235 tors. eta vs tors. theta energy: -57.072 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -886.535355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.535355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.535355 (E_RNA) where: Base-Base interactions energy: -525.075 where: short stacking energy: -246.729 Base-Backbone interact. energy: -1.280 local terms energy: -243.180311 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -60.454 Dist. restrs. and SS energy: -117.000 (S_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: 471 Temperature: 1.200000 Total energy: -756.968532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.968532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.568532 (E_RNA) where: Base-Base interactions energy: -403.677 where: short stacking energy: -172.582 Base-Backbone interact. energy: -0.475 local terms energy: -230.416973 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -735.023577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.023577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.423577 (E_RNA) where: Base-Base interactions energy: -388.315 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.680 local terms energy: -225.429348 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: -120.600 (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: 471 Temperature: 1.300000 Total energy: -720.446389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.446389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.446389 (E_RNA) where: Base-Base interactions energy: -388.189 where: short stacking energy: -178.421 Base-Backbone interact. energy: -0.664 local terms energy: -214.593112 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: -117.000 (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: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -721.243648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.243648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.643648 (E_RNA) where: Base-Base interactions energy: -387.825 where: short stacking energy: -181.560 Base-Backbone interact. energy: -0.496 local terms energy: -212.322355 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1058.407062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.407062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.607062 (E_RNA) where: Base-Base interactions energy: -664.320 where: short stacking energy: -296.391 Base-Backbone interact. energy: -1.050 local terms energy: -292.237151 where: bonds (distance) C4'-P energy: -58.513 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -86.642 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1098.934793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.934793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.534793 (E_RNA) where: Base-Base interactions energy: -683.368 where: short stacking energy: -304.475 Base-Backbone interact. energy: -1.313 local terms energy: -291.853244 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -64.947 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -78.873 Dist. restrs. and SS energy: -122.400 (S_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: 472 Temperature: 1.000000 Total energy: -1022.336046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.336046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.736046 (E_RNA) where: Base-Base interactions energy: -617.708 where: short stacking energy: -271.932 Base-Backbone interact. energy: 0.945 local terms energy: -284.973621 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -59.702 flat angles C4'-P-C4' energy: -64.382 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -77.112 Dist. restrs. and SS energy: -120.600 (S_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: 472 Temperature: 1.050000 Total energy: -995.871421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.871421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.271421 (E_RNA) where: Base-Base interactions energy: -610.953 where: short stacking energy: -255.694 Base-Backbone interact. energy: -0.876 local terms energy: -263.441675 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -71.270 Dist. restrs. and SS energy: -120.600 (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: 472 Temperature: 1.100000 Total energy: -861.304509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.304509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.904509 (E_RNA) where: Base-Base interactions energy: -508.648 where: short stacking energy: -208.478 Base-Backbone interact. energy: -1.189 local terms energy: -229.067823 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -55.946 Dist. restrs. and SS energy: -122.400 (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: 472 Temperature: 1.150000 Total energy: -884.442036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.442036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.842036 (E_RNA) where: Base-Base interactions energy: -508.790 where: short stacking energy: -239.715 Base-Backbone interact. energy: -0.482 local terms energy: -254.569774 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -59.498 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -777.832239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.832239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.432239 (E_RNA) where: Base-Base interactions energy: -432.029 where: short stacking energy: -186.885 Base-Backbone interact. energy: -1.795 local terms energy: -230.608238 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: -113.400 (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: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -724.066362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.066362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.466362 (E_RNA) where: Base-Base interactions energy: -401.976 where: short stacking energy: -189.040 Base-Backbone interact. energy: -1.164 local terms energy: -200.326861 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -716.504165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.504165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.104165 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -190.564 Base-Backbone interact. energy: -0.484 local terms energy: -185.804772 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -685.723841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.723841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.323841 (E_RNA) where: Base-Base interactions energy: -381.369 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.657 local terms energy: -181.298120 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1059.547327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.547327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.947327 (E_RNA) where: Base-Base interactions energy: -669.104 where: short stacking energy: -305.590 Base-Backbone interact. energy: -1.427 local terms energy: -286.416154 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -89.997 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1099.442110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.442110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.042110 (E_RNA) where: Base-Base interactions energy: -666.718 where: short stacking energy: -278.026 Base-Backbone interact. energy: -3.659 local terms energy: -306.664888 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -58.633 flat angles C4'-P-C4' energy: -64.960 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -83.660 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1012.250779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.250779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.850779 (E_RNA) where: Base-Base interactions energy: -628.251 where: short stacking energy: -283.202 Base-Backbone interact. energy: -1.595 local terms energy: -260.005409 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -71.818 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1005.752835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.752835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.352835 (E_RNA) where: Base-Base interactions energy: -609.613 where: short stacking energy: -254.891 Base-Backbone interact. energy: 0.913 local terms energy: -274.652397 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -68.707 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -898.874677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.874677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.274677 (E_RNA) where: Base-Base interactions energy: -535.185 where: short stacking energy: -246.688 Base-Backbone interact. energy: -0.374 local terms energy: -242.716184 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -56.867 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -890.714383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.714383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.914383 (E_RNA) where: Base-Base interactions energy: -527.799 where: short stacking energy: -239.140 Base-Backbone interact. energy: -1.043 local terms energy: -243.073134 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -62.436 Dist. restrs. and SS energy: -118.800 (S_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: 473 Temperature: 1.200000 Total energy: -749.873301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.873301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.473301 (E_RNA) where: Base-Base interactions energy: -403.263 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.172 local terms energy: -224.037862 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -733.592804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.592804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.192804 (E_RNA) where: Base-Base interactions energy: -393.879 where: short stacking energy: -182.128 Base-Backbone interact. energy: -0.975 local terms energy: -216.338720 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -719.717291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.717291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.917291 (E_RNA) where: Base-Base interactions energy: -387.925 where: short stacking energy: -169.468 Base-Backbone interact. energy: 1.664 local terms energy: -214.656808 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -717.820006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.820006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.020006 (E_RNA) where: Base-Base interactions energy: -407.550 where: short stacking energy: -163.299 Base-Backbone interact. energy: 3.155 local terms energy: -194.625307 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1102.079723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.079723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.479723 (E_RNA) where: Base-Base interactions energy: -686.286 where: short stacking energy: -300.208 Base-Backbone interact. energy: -1.633 local terms energy: -293.561188 where: bonds (distance) C4'-P energy: -56.965 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -79.963 Dist. restrs. and SS energy: -120.600 (S_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: 474 Temperature: 0.950000 Total energy: -1060.940509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.940509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.540509 (E_RNA) where: Base-Base interactions energy: -654.422 where: short stacking energy: -298.815 Base-Backbone interact. energy: -0.927 local terms energy: -301.192079 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -90.818 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1028.197349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.197349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.797349 (E_RNA) where: Base-Base interactions energy: -626.655 where: short stacking energy: -267.900 Base-Backbone interact. energy: 0.242 local terms energy: -279.384456 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -54.472 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -74.722 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -998.284570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.284570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.884570 (E_RNA) where: Base-Base interactions energy: -606.992 where: short stacking energy: -272.963 Base-Backbone interact. energy: 3.520 local terms energy: -272.412281 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -49.345 tors. eta vs tors. theta energy: -75.952 Dist. restrs. and SS energy: -122.400 (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: 474 Temperature: 1.100000 Total energy: -936.195331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.195331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.995331 (E_RNA) where: Base-Base interactions energy: -568.387 where: short stacking energy: -244.207 Base-Backbone interact. energy: -2.022 local terms energy: -250.585942 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -852.662165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.662165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.262165 (E_RNA) where: Base-Base interactions energy: -479.825 where: short stacking energy: -205.110 Base-Backbone interact. energy: -1.964 local terms energy: -248.473516 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -54.523 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -746.856168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.856168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.056168 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -184.052 Base-Backbone interact. energy: -1.014 local terms energy: -214.703921 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -730.826070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.826070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.226070 (E_RNA) where: Base-Base interactions energy: -397.577 where: short stacking energy: -180.063 Base-Backbone interact. energy: 1.119 local terms energy: -213.767858 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: -120.600 (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: 474 Temperature: 1.300000 Total energy: -722.764151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.764151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.164151 (E_RNA) where: Base-Base interactions energy: -393.238 where: short stacking energy: -182.547 Base-Backbone interact. energy: 2.003 local terms energy: -210.929206 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -697.180898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.180898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.380898 (E_RNA) where: Base-Base interactions energy: -367.252 where: short stacking energy: -151.821 Base-Backbone interact. energy: -1.067 local terms energy: -210.061329 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1084.737515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.737515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.737515 (E_RNA) where: Base-Base interactions energy: -678.462 where: short stacking energy: -290.138 Base-Backbone interact. energy: -3.071 local terms energy: -286.204655 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -63.766 flat angles P-C4'-P energy: -47.251 tors. eta vs tors. theta energy: -74.659 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1063.017453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.017453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.617453 (E_RNA) where: Base-Base interactions energy: -656.976 where: short stacking energy: -311.761 Base-Backbone interact. energy: -0.810 local terms energy: -300.830845 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -62.721 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -91.592 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1021.202753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.202753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.602753 (E_RNA) where: Base-Base interactions energy: -624.847 where: short stacking energy: -258.607 Base-Backbone interact. energy: -1.149 local terms energy: -274.607105 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -72.972 Dist. restrs. and SS energy: -120.600 (S_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: 475 Temperature: 1.050000 Total energy: -995.644102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.644102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.044102 (E_RNA) where: Base-Base interactions energy: -601.201 where: short stacking energy: -263.602 Base-Backbone interact. energy: -2.369 local terms energy: -271.473782 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -67.172 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -71.728 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -948.097375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.097375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.297375 (E_RNA) where: Base-Base interactions energy: -575.329 where: short stacking energy: -236.439 Base-Backbone interact. energy: 0.997 local terms energy: -254.965399 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -65.762 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -845.356449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.356449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.956449 (E_RNA) where: Base-Base interactions energy: -509.066 where: short stacking energy: -208.820 Base-Backbone interact. energy: -0.775 local terms energy: -213.115024 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -746.513260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.513260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.913260 (E_RNA) where: Base-Base interactions energy: -403.120 where: short stacking energy: -180.278 Base-Backbone interact. energy: -0.511 local terms energy: -222.282236 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -737.855345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.855345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.255345 (E_RNA) where: Base-Base interactions energy: -412.503 where: short stacking energy: -196.388 Base-Backbone interact. energy: -1.137 local terms energy: -203.615311 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -27.673 Dist. restrs. and SS energy: -120.600 (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: 475 Temperature: 1.300000 Total energy: -717.962612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.962612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.562612 (E_RNA) where: Base-Base interactions energy: -405.752 where: short stacking energy: -182.794 Base-Backbone interact. energy: -0.898 local terms energy: -188.912731 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -700.289905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.289905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.289905 (E_RNA) where: Base-Base interactions energy: -385.369 where: short stacking energy: -169.778 Base-Backbone interact. energy: -0.726 local terms energy: -197.194725 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1077.559830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.559830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.959830 (E_RNA) where: Base-Base interactions energy: -662.130 where: short stacking energy: -290.310 Base-Backbone interact. energy: -0.253 local terms energy: -294.577292 where: bonds (distance) C4'-P energy: -58.003 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -68.914 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -77.692 Dist. restrs. and SS energy: -120.600 (S_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: 476 Temperature: 0.950000 Total energy: -1067.818228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.818228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.818228 (E_RNA) where: Base-Base interactions energy: -651.118 where: short stacking energy: -293.429 Base-Backbone interact. energy: -1.256 local terms energy: -316.444503 where: bonds (distance) C4'-P energy: -57.985 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -64.478 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -90.980 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. 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: -1045.053300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.053300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.453300 (E_RNA) where: Base-Base interactions energy: -631.322 where: short stacking energy: -255.424 Base-Backbone interact. energy: -0.858 local terms energy: -292.273843 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -64.433 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -70.174 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1013.625097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.625097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.225097 (E_RNA) where: Base-Base interactions energy: -620.854 where: short stacking energy: -270.029 Base-Backbone interact. energy: 0.753 local terms energy: -271.124495 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -73.684 Dist. restrs. and SS energy: -122.400 (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: 476 Temperature: 1.100000 Total energy: -965.468781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.468781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.068781 (E_RNA) where: Base-Base interactions energy: -576.518 where: short stacking energy: -252.964 Base-Backbone interact. energy: -0.735 local terms energy: -265.815605 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -69.055 Dist. restrs. and SS energy: -122.400 (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: 476 Temperature: 1.150000 Total energy: -849.242780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.242780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.442780 (E_RNA) where: Base-Base interactions energy: -492.230 where: short stacking energy: -220.096 Base-Backbone interact. energy: 0.182 local terms energy: -238.394744 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -58.159 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: -118.800 (S_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: 476 Temperature: 1.200000 Total energy: -770.734905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.734905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.934905 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -189.261 Base-Backbone interact. energy: 1.022 local terms energy: -231.166479 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -59.078 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -736.597118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.597118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.997118 (E_RNA) where: Base-Base interactions energy: -407.481 where: short stacking energy: -196.099 Base-Backbone interact. energy: -1.322 local terms energy: -207.194542 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: -120.600 (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: 476 Temperature: 1.300000 Total energy: -699.728147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.728147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.928147 (E_RNA) where: Base-Base interactions energy: -374.787 where: short stacking energy: -157.099 Base-Backbone interact. energy: 1.194 local terms energy: -207.335149 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -702.670035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.670035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.870035 (E_RNA) where: Base-Base interactions energy: -396.903 where: short stacking energy: -169.742 Base-Backbone interact. energy: -3.177 local terms energy: -183.790364 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1076.063601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.063601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.463601 (E_RNA) where: Base-Base interactions energy: -662.643 where: short stacking energy: -291.297 Base-Backbone interact. energy: -4.448 local terms energy: -288.372767 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -88.814 Dist. restrs. and SS energy: -120.600 (S_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: 477 Temperature: 0.950000 Total energy: -1052.902825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.902825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.302825 (E_RNA) where: Base-Base interactions energy: -648.452 where: short stacking energy: -302.306 Base-Backbone interact. energy: 0.324 local terms energy: -302.174832 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -92.462 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1053.572376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.572376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.172376 (E_RNA) where: Base-Base interactions energy: -653.122 where: short stacking energy: -286.288 Base-Backbone interact. energy: -0.920 local terms energy: -277.130464 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -46.530 tors. eta vs tors. theta energy: -77.972 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1000.268558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.268558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.668558 (E_RNA) where: Base-Base interactions energy: -607.459 where: short stacking energy: -274.595 Base-Backbone interact. energy: -0.295 local terms energy: -271.914860 where: bonds (distance) C4'-P energy: -54.129 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -78.083 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -970.303553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.303553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.703553 (E_RNA) where: Base-Base interactions energy: -596.091 where: short stacking energy: -278.911 Base-Backbone interact. energy: -1.114 local terms energy: -252.499116 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -72.155 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -852.963725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.963725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.363725 (E_RNA) where: Base-Base interactions energy: -490.856 where: short stacking energy: -213.241 Base-Backbone interact. energy: -1.690 local terms energy: -239.817442 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -749.687725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.687725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.887725 (E_RNA) where: Base-Base interactions energy: -405.096 where: short stacking energy: -182.395 Base-Backbone interact. energy: -0.849 local terms energy: -224.941818 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: -118.800 (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: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -739.661560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.661560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.861560 (E_RNA) where: Base-Base interactions energy: -401.810 where: short stacking energy: -189.892 Base-Backbone interact. energy: 1.535 local terms energy: -220.586094 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: -118.800 (S_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: 477 Temperature: 1.300000 Total energy: -716.476382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.476382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.476382 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -182.272 Base-Backbone interact. energy: -0.252 local terms energy: -189.512722 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: -117.000 (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: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -699.671125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.671125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.471125 (E_RNA) where: Base-Base interactions energy: -397.440 where: short stacking energy: -184.793 Base-Backbone interact. energy: -0.795 local terms energy: -186.235949 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: -115.200 (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: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1107.881384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.881384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.481384 (E_RNA) where: Base-Base interactions energy: -690.716 where: short stacking energy: -299.495 Base-Backbone interact. energy: -2.729 local terms energy: -292.036447 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -85.479 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1047.592842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.592842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.992842 (E_RNA) where: Base-Base interactions energy: -658.210 where: short stacking energy: -302.920 Base-Backbone interact. energy: -2.242 local terms energy: -284.540658 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -85.032 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1057.332816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.332816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.532816 (E_RNA) where: Base-Base interactions energy: -656.084 where: short stacking energy: -295.257 Base-Backbone interact. energy: -0.981 local terms energy: -281.467549 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -60.993 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -80.328 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -994.768248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.768248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.168248 (E_RNA) where: Base-Base interactions energy: -601.308 where: short stacking energy: -271.759 Base-Backbone interact. energy: -2.239 local terms energy: -270.620796 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -73.258 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -981.261971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.261971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.661971 (E_RNA) where: Base-Base interactions energy: -599.833 where: short stacking energy: -274.284 Base-Backbone interact. energy: 4.596 local terms energy: -265.425693 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -60.584 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -850.526953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.526953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.926953 (E_RNA) where: Base-Base interactions energy: -493.917 where: short stacking energy: -216.734 Base-Backbone interact. energy: -0.418 local terms energy: -235.592061 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -756.341175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.341175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.341175 (E_RNA) where: Base-Base interactions energy: -411.194 where: short stacking energy: -184.710 Base-Backbone interact. energy: -1.204 local terms energy: -226.942798 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: -117.000 (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: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -714.671062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.671062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871062 (E_RNA) where: Base-Base interactions energy: -404.239 where: short stacking energy: -172.927 Base-Backbone interact. energy: -2.262 local terms energy: -189.370329 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: -118.800 (S_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: 478 Temperature: 1.300000 Total energy: -718.262977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.262977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.662977 (E_RNA) where: Base-Base interactions energy: -409.292 where: short stacking energy: -174.965 Base-Backbone interact. energy: -1.248 local terms energy: -187.123395 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -686.231323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.231323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.831323 (E_RNA) where: Base-Base interactions energy: -381.922 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.337 local terms energy: -190.572823 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1098.666764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.666764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.066764 (E_RNA) where: Base-Base interactions energy: -666.560 where: short stacking energy: -299.262 Base-Backbone interact. energy: -2.763 local terms energy: -308.743971 where: bonds (distance) C4'-P energy: -56.964 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -60.350 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -86.741 Dist. restrs. and SS energy: -120.600 (S_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: 479 Temperature: 0.950000 Total energy: -1045.133332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.133332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.533332 (E_RNA) where: Base-Base interactions energy: -637.570 where: short stacking energy: -299.816 Base-Backbone interact. energy: 0.327 local terms energy: -305.290095 where: bonds (distance) C4'-P energy: -56.300 bonds (distance) P-C4' energy: -64.191 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -90.345 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1041.097640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.097640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.497640 (E_RNA) where: Base-Base interactions energy: -652.992 where: short stacking energy: -277.546 Base-Backbone interact. energy: -1.887 local terms energy: -265.618809 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -75.142 Dist. restrs. and SS energy: -120.600 (S_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: 479 Temperature: 1.050000 Total energy: -996.167490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.167490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.567490 (E_RNA) where: Base-Base interactions energy: -593.532 where: short stacking energy: -271.730 Base-Backbone interact. energy: -2.066 local terms energy: -279.968658 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -59.089 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -75.745 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -969.360885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.360885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.560885 (E_RNA) where: Base-Base interactions energy: -583.594 where: short stacking energy: -268.370 Base-Backbone interact. energy: -1.067 local terms energy: -265.899790 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -62.868 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -71.774 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -855.798474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.798474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.998474 (E_RNA) where: Base-Base interactions energy: -505.211 where: short stacking energy: -209.660 Base-Backbone interact. energy: -1.316 local terms energy: -230.471342 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: -118.800 (S_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: 479 Temperature: 1.200000 Total energy: -738.397273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.397273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.797273 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -178.443 Base-Backbone interact. energy: -1.189 local terms energy: -230.097151 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -725.162409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.162409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.762409 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -175.238 Base-Backbone interact. energy: -0.012 local terms energy: -202.895641 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -704.002728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.002728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.002728 (E_RNA) where: Base-Base interactions energy: -392.907 where: short stacking energy: -173.237 Base-Backbone interact. energy: -1.301 local terms energy: -192.794363 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: -117.000 (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: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -676.082324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.082324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.482324 (E_RNA) where: Base-Base interactions energy: -381.680 where: short stacking energy: -172.560 Base-Backbone interact. energy: -0.503 local terms energy: -173.299201 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1077.356621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.356621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.756621 (E_RNA) where: Base-Base interactions energy: -684.051 where: short stacking energy: -294.337 Base-Backbone interact. energy: -2.827 local terms energy: -269.878012 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -76.035 Dist. restrs. and SS energy: -120.600 (S_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: 480 Temperature: 0.950000 Total energy: -1056.319072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.319072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.919072 (E_RNA) where: Base-Base interactions energy: -660.120 where: short stacking energy: -292.537 Base-Backbone interact. energy: -1.239 local terms energy: -290.560419 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -82.736 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1042.407776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.407776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.807776 (E_RNA) where: Base-Base interactions energy: -630.346 where: short stacking energy: -274.664 Base-Backbone interact. energy: -0.865 local terms energy: -290.597351 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -46.303 tors. eta vs tors. theta energy: -78.318 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -975.069278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.069278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.269278 (E_RNA) where: Base-Base interactions energy: -577.248 where: short stacking energy: -255.243 Base-Backbone interact. energy: -0.633 local terms energy: -278.388167 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -64.669 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -79.501 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -968.747850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.747850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.347850 (E_RNA) where: Base-Base interactions energy: -592.775 where: short stacking energy: -250.239 Base-Backbone interact. energy: -1.714 local terms energy: -251.858791 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: -122.400 (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: 480 Temperature: 1.150000 Total energy: -849.400076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.400076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.600076 (E_RNA) where: Base-Base interactions energy: -509.218 where: short stacking energy: -227.904 Base-Backbone interact. energy: -1.400 local terms energy: -219.981793 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -781.721827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.721827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.321827 (E_RNA) where: Base-Base interactions energy: -421.814 where: short stacking energy: -200.901 Base-Backbone interact. energy: -0.264 local terms energy: -237.243059 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -775.383583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.383583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.783583 (E_RNA) where: Base-Base interactions energy: -444.837 where: short stacking energy: -179.062 Base-Backbone interact. energy: -1.866 local terms energy: -208.080408 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -712.216571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.216571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.016571 (E_RNA) where: Base-Base interactions energy: -388.088 where: short stacking energy: -175.834 Base-Backbone interact. energy: -1.147 local terms energy: -207.780997 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: -115.200 (S_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: 480 Temperature: 1.350000 Total energy: -704.424343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.424343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.624343 (E_RNA) where: Base-Base interactions energy: -393.173 where: short stacking energy: -176.618 Base-Backbone interact. energy: 1.496 local terms energy: -193.946999 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: -118.800 (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: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1086.309976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.309976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.509976 (E_RNA) where: Base-Base interactions energy: -673.193 where: short stacking energy: -292.954 Base-Backbone interact. energy: -0.993 local terms energy: -293.323657 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -46.665 tors. eta vs tors. theta energy: -79.288 Dist. restrs. and SS energy: -118.800 (S_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: 481 Temperature: 0.950000 Total energy: -1063.773425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.773425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.573425 (E_RNA) where: Base-Base interactions energy: -667.856 where: short stacking energy: -305.399 Base-Backbone interact. energy: -1.445 local terms energy: -288.272602 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -89.530 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1056.111127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.111127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.711127 (E_RNA) where: Base-Base interactions energy: -645.544 where: short stacking energy: -278.684 Base-Backbone interact. energy: -2.179 local terms energy: -285.988201 where: bonds (distance) C4'-P energy: -59.779 bonds (distance) P-C4' energy: -61.364 flat angles C4'-P-C4' energy: -61.062 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -73.608 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -988.279280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.279280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.679280 (E_RNA) where: Base-Base interactions energy: -593.948 where: short stacking energy: -243.604 Base-Backbone interact. energy: -2.432 local terms energy: -271.299496 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -70.301 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -973.832242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.832242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.232242 (E_RNA) where: Base-Base interactions energy: -597.820 where: short stacking energy: -257.321 Base-Backbone interact. energy: -1.316 local terms energy: -254.096429 where: bonds (distance) C4'-P energy: -55.628 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -66.465 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -841.149808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.149808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.749808 (E_RNA) where: Base-Base interactions energy: -477.086 where: short stacking energy: -214.432 Base-Backbone interact. energy: -1.998 local terms energy: -239.665348 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -750.302776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.302776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.902776 (E_RNA) where: Base-Base interactions energy: -408.496 where: short stacking energy: -169.712 Base-Backbone interact. energy: -2.266 local terms energy: -217.140788 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -756.123705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.123705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.523705 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -167.455 Base-Backbone interact. energy: 1.461 local terms energy: -223.757794 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -708.382130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.382130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.582130 (E_RNA) where: Base-Base interactions energy: -386.436 where: short stacking energy: -170.586 Base-Backbone interact. energy: -1.765 local terms energy: -201.381802 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -738.364700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.364700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.364700 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -179.933 Base-Backbone interact. energy: -2.033 local terms energy: -189.869629 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1088.174877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.174877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.574877 (E_RNA) where: Base-Base interactions energy: -676.375 where: short stacking energy: -320.189 Base-Backbone interact. energy: -0.372 local terms energy: -308.828440 where: bonds (distance) C4'-P energy: -54.944 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -63.188 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -93.534 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1084.707913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.707913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.307913 (E_RNA) where: Base-Base interactions energy: -663.229 where: short stacking energy: -289.797 Base-Backbone interact. energy: -1.188 local terms energy: -297.890114 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -58.104 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -49.310 tors. eta vs tors. theta energy: -79.903 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1030.066516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.066516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.666516 (E_RNA) where: Base-Base interactions energy: -637.674 where: short stacking energy: -287.313 Base-Backbone interact. energy: 0.023 local terms energy: -270.014996 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -78.440 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -983.671601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.671601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.671601 (E_RNA) where: Base-Base interactions energy: -584.799 where: short stacking energy: -250.626 Base-Backbone interact. energy: -0.849 local terms energy: -281.023978 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -64.319 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -71.139 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -990.224564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.224564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.824564 (E_RNA) where: Base-Base interactions energy: -592.563 where: short stacking energy: -252.949 Base-Backbone interact. energy: -2.069 local terms energy: -273.192607 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -79.299 Dist. restrs. and SS energy: -122.400 (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: 482 Temperature: 1.150000 Total energy: -856.107861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.107861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.707861 (E_RNA) where: Base-Base interactions energy: -506.336 where: short stacking energy: -221.934 Base-Backbone interact. energy: -1.925 local terms energy: -225.446205 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -763.024437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.024437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.424437 (E_RNA) where: Base-Base interactions energy: -430.224 where: short stacking energy: -209.662 Base-Backbone interact. energy: -0.490 local terms energy: -211.710574 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -738.877477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.877477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.077477 (E_RNA) where: Base-Base interactions energy: -415.810 where: short stacking energy: -180.764 Base-Backbone interact. energy: 1.961 local terms energy: -206.228330 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: -118.800 (S_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: -703.023922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.023922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.423922 (E_RNA) where: Base-Base interactions energy: -385.923 where: short stacking energy: -163.921 Base-Backbone interact. energy: 0.370 local terms energy: -196.870449 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -688.238345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.238345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.638345 (E_RNA) where: Base-Base interactions energy: -385.989 where: short stacking energy: -171.123 Base-Backbone interact. energy: -0.858 local terms energy: -189.791664 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: -111.600 (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: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1088.521936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.521936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.121936 (E_RNA) where: Base-Base interactions energy: -671.659 where: short stacking energy: -315.280 Base-Backbone interact. energy: -0.248 local terms energy: -312.214512 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -94.285 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1060.009990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.009990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.609990 (E_RNA) where: Base-Base interactions energy: -650.711 where: short stacking energy: -281.011 Base-Backbone interact. energy: -2.280 local terms energy: -284.619100 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -81.863 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1050.912551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.912551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.512551 (E_RNA) where: Base-Base interactions energy: -641.747 where: short stacking energy: -273.503 Base-Backbone interact. energy: -0.668 local terms energy: -286.097915 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -45.798 tors. eta vs tors. theta energy: -80.719 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -993.135473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.135473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.735473 (E_RNA) where: Base-Base interactions energy: -607.377 where: short stacking energy: -269.074 Base-Backbone interact. energy: -0.878 local terms energy: -262.480542 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -70.169 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -971.971835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.971835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.571835 (E_RNA) where: Base-Base interactions energy: -584.452 where: short stacking energy: -249.621 Base-Backbone interact. energy: -0.582 local terms energy: -264.537818 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -64.809 Dist. restrs. and SS energy: -122.400 (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: 483 Temperature: 1.150000 Total energy: -836.637539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.637539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.037539 (E_RNA) where: Base-Base interactions energy: -469.339 where: short stacking energy: -206.064 Base-Backbone interact. energy: -0.141 local terms energy: -246.557732 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -59.454 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -763.697848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.697848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.097848 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -203.993 Base-Backbone interact. energy: -0.386 local terms energy: -213.163058 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -732.277948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.277948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.477948 (E_RNA) where: Base-Base interactions energy: -380.995 where: short stacking energy: -175.117 Base-Backbone interact. energy: -2.321 local terms energy: -230.161647 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -43.112 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -704.809738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.809738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.009738 (E_RNA) where: Base-Base interactions energy: -383.505 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.773 local terms energy: -201.731421 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -706.218973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.218973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.618973 (E_RNA) where: Base-Base interactions energy: -380.612 where: short stacking energy: -170.072 Base-Backbone interact. energy: 1.526 local terms energy: -206.532512 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1089.933417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.933417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.533417 (E_RNA) where: Base-Base interactions energy: -668.667 where: short stacking energy: -287.748 Base-Backbone interact. energy: -3.326 local terms energy: -295.540502 where: bonds (distance) C4'-P energy: -59.291 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -46.860 tors. eta vs tors. theta energy: -79.701 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1070.737884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.737884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.337884 (E_RNA) where: Base-Base interactions energy: -665.828 where: short stacking energy: -303.068 Base-Backbone interact. energy: -0.488 local terms energy: -300.021758 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -63.875 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -88.883 Dist. restrs. and SS energy: -104.400 (S_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: 484 Temperature: 1.000000 Total energy: -1052.897717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.897717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.297717 (E_RNA) where: Base-Base interactions energy: -653.349 where: short stacking energy: -284.485 Base-Backbone interact. energy: -0.640 local terms energy: -278.308943 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -75.713 Dist. restrs. and SS energy: -120.600 (S_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: 484 Temperature: 1.050000 Total energy: -981.387838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.387838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.987838 (E_RNA) where: Base-Base interactions energy: -590.750 where: short stacking energy: -265.379 Base-Backbone interact. energy: -1.683 local terms energy: -266.554450 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -70.736 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -961.767020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.767020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.367020 (E_RNA) where: Base-Base interactions energy: -579.484 where: short stacking energy: -255.685 Base-Backbone interact. energy: 0.817 local terms energy: -260.699600 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -67.057 Dist. restrs. and SS energy: -122.400 (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: 484 Temperature: 1.150000 Total energy: -835.043543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.043543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.243543 (E_RNA) where: Base-Base interactions energy: -491.358 where: short stacking energy: -225.080 Base-Backbone interact. energy: -0.426 local terms energy: -224.459981 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -777.040209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.040209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.640209 (E_RNA) where: Base-Base interactions energy: -439.152 where: short stacking energy: -219.669 Base-Backbone interact. energy: 1.514 local terms energy: -217.001578 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -734.770239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.770239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.170239 (E_RNA) where: Base-Base interactions energy: -400.312 where: short stacking energy: -188.663 Base-Backbone interact. energy: -0.974 local terms energy: -212.884390 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -706.308811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.308811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.708811 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -174.050 Base-Backbone interact. energy: -1.316 local terms energy: -182.365405 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -24.315 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -679.786288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.786288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.786288 (E_RNA) where: Base-Base interactions energy: -380.291 where: short stacking energy: -161.655 Base-Backbone interact. energy: -1.774 local terms energy: -180.720819 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1085.546084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.546084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.146084 (E_RNA) where: Base-Base interactions energy: -674.450 where: short stacking energy: -294.245 Base-Backbone interact. energy: -1.253 local terms energy: -287.443124 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -68.139 flat angles P-C4'-P energy: -45.295 tors. eta vs tors. theta energy: -81.060 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1079.305590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.305590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.705590 (E_RNA) where: Base-Base interactions energy: -656.879 where: short stacking energy: -291.474 Base-Backbone interact. energy: -2.963 local terms energy: -298.863508 where: bonds (distance) C4'-P energy: -56.118 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -85.553 Dist. restrs. and SS energy: -120.600 (S_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: 485 Temperature: 1.000000 Total energy: -1045.374366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.374366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.374366 (E_RNA) where: Base-Base interactions energy: -649.784 where: short stacking energy: -289.037 Base-Backbone interact. energy: -1.014 local terms energy: -295.576385 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -46.630 tors. eta vs tors. theta energy: -87.347 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -962.462413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.462413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.862413 (E_RNA) where: Base-Base interactions energy: -592.568 where: short stacking energy: -253.822 Base-Backbone interact. energy: -2.250 local terms energy: -247.044582 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -58.793 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -966.838278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.838278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.038278 (E_RNA) where: Base-Base interactions energy: -576.422 where: short stacking energy: -256.199 Base-Backbone interact. energy: 1.536 local terms energy: -273.151925 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -67.499 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -841.582539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.582539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.382539 (E_RNA) where: Base-Base interactions energy: -505.472 where: short stacking energy: -228.112 Base-Backbone interact. energy: -2.363 local terms energy: -218.547093 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. 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: -763.345256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.345256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.945256 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -194.266 Base-Backbone interact. energy: -1.252 local terms energy: -213.851139 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -730.088820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.088820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.688820 (E_RNA) where: Base-Base interactions energy: -392.543 where: short stacking energy: -171.932 Base-Backbone interact. energy: -0.442 local terms energy: -214.704091 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -710.078596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.078596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.478596 (E_RNA) where: Base-Base interactions energy: -391.631 where: short stacking energy: -171.868 Base-Backbone interact. energy: -0.340 local terms energy: -197.507714 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -718.800581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.800581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.800581 (E_RNA) where: Base-Base interactions energy: -400.439 where: short stacking energy: -177.525 Base-Backbone interact. energy: -0.970 local terms energy: -200.391758 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1085.540497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.540497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.940497 (E_RNA) where: Base-Base interactions energy: -661.689 where: short stacking energy: -303.888 Base-Backbone interact. energy: -1.599 local terms energy: -301.651678 where: bonds (distance) C4'-P energy: -59.858 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -58.111 flat angles P-C4'-P energy: -47.115 tors. eta vs tors. theta energy: -85.446 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1083.313405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.313405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.713405 (E_RNA) where: Base-Base interactions energy: -671.838 where: short stacking energy: -300.625 Base-Backbone interact. energy: -1.407 local terms energy: -289.468245 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -62.200 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -85.240 Dist. restrs. and SS energy: -120.600 (S_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: 486 Temperature: 1.000000 Total energy: -1054.083403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.083403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.283403 (E_RNA) where: Base-Base interactions energy: -641.896 where: short stacking energy: -305.421 Base-Backbone interact. energy: -1.013 local terms energy: -310.373772 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -93.935 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -972.684125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.684125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.284125 (E_RNA) where: Base-Base interactions energy: -580.756 where: short stacking energy: -265.575 Base-Backbone interact. energy: -0.090 local terms energy: -278.437915 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -61.242 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -72.304 Dist. restrs. and SS energy: -113.400 (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: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -954.023435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.023435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.423435 (E_RNA) where: Base-Base interactions energy: -561.691 where: short stacking energy: -235.896 Base-Backbone interact. energy: -1.825 local terms energy: -269.907858 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -69.320 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -827.238892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.238892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.638892 (E_RNA) where: Base-Base interactions energy: -476.340 where: short stacking energy: -208.490 Base-Backbone interact. energy: 1.226 local terms energy: -231.524095 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -779.963599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.963599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.363599 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -195.245 Base-Backbone interact. energy: -0.350 local terms energy: -233.720842 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -735.885277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.885277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.885277 (E_RNA) where: Base-Base interactions energy: -414.763 where: short stacking energy: -197.407 Base-Backbone interact. energy: -0.894 local terms energy: -203.228674 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: -117.000 (S_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: 486 Temperature: 1.300000 Total energy: -705.838797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.838797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.438797 (E_RNA) where: Base-Base interactions energy: -374.064 where: short stacking energy: -165.662 Base-Backbone interact. energy: 0.232 local terms energy: -209.605918 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -692.490023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.490023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490023 (E_RNA) where: Base-Base interactions energy: -376.014 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.247 local terms energy: -199.228727 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1098.888713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.888713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.488713 (E_RNA) where: Base-Base interactions energy: -692.336 where: short stacking energy: -302.897 Base-Backbone interact. energy: -2.065 local terms energy: -282.087961 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -58.650 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -80.300 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1065.758975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.758975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.158975 (E_RNA) where: Base-Base interactions energy: -659.326 where: short stacking energy: -291.623 Base-Backbone interact. energy: -2.288 local terms energy: -301.544405 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -63.048 flat angles P-C4'-P energy: -44.431 tors. eta vs tors. theta energy: -87.474 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1068.631922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.631922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.831922 (E_RNA) where: Base-Base interactions energy: -643.904 where: short stacking energy: -290.972 Base-Backbone interact. energy: -0.811 local terms energy: -305.116753 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -86.966 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -977.263210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.263210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.463210 (E_RNA) where: Base-Base interactions energy: -579.911 where: short stacking energy: -252.776 Base-Backbone interact. energy: -1.339 local terms energy: -277.212666 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -74.105 Dist. restrs. and SS energy: -118.800 (S_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: -969.246040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.246040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.846040 (E_RNA) where: Base-Base interactions energy: -590.762 where: short stacking energy: -262.050 Base-Backbone interact. energy: -0.566 local terms energy: -255.517972 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -73.282 Dist. restrs. and SS energy: -122.400 (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: 487 Temperature: 1.150000 Total energy: -832.771529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.771529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.171529 (E_RNA) where: Base-Base interactions energy: -487.369 where: short stacking energy: -215.707 Base-Backbone interact. energy: -2.221 local terms energy: -231.581253 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -766.953697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.953697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.553697 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -190.027 Base-Backbone interact. energy: 1.761 local terms energy: -227.757484 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: -122.400 (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: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -733.446517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.446517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.046517 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -173.542 Base-Backbone interact. energy: 0.874 local terms energy: -210.164155 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -692.260047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.260047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.860047 (E_RNA) where: Base-Base interactions energy: -390.027 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.879 local terms energy: -178.954540 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -703.763225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.763225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.963225 (E_RNA) where: Base-Base interactions energy: -381.790 where: short stacking energy: -175.245 Base-Backbone interact. energy: -0.659 local terms energy: -202.514574 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1089.746853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.746853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.346853 (E_RNA) where: Base-Base interactions energy: -671.204 where: short stacking energy: -290.465 Base-Backbone interact. energy: -0.214 local terms energy: -295.929188 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -61.907 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -84.586 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1072.024581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.024581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.824581 (E_RNA) where: Base-Base interactions energy: -670.632 where: short stacking energy: -282.250 Base-Backbone interact. energy: -0.503 local terms energy: -294.689802 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -88.035 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1059.353326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.353326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.753326 (E_RNA) where: Base-Base interactions energy: -665.164 where: short stacking energy: -290.345 Base-Backbone interact. energy: -1.826 local terms energy: -271.763719 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -60.052 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -79.365 Dist. restrs. and SS energy: -120.600 (S_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: 488 Temperature: 1.050000 Total energy: -980.071443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.071443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.271443 (E_RNA) where: Base-Base interactions energy: -584.028 where: short stacking energy: -248.839 Base-Backbone interact. energy: -1.409 local terms energy: -275.835328 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -73.771 Dist. restrs. and SS energy: -118.800 (S_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: -980.432652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.432652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.632652 (E_RNA) where: Base-Base interactions energy: -595.424 where: short stacking energy: -262.575 Base-Backbone interact. energy: -1.151 local terms energy: -265.057931 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -73.112 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -855.740798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.740798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.140798 (E_RNA) where: Base-Base interactions energy: -497.773 where: short stacking energy: -224.828 Base-Backbone interact. energy: 2.468 local terms energy: -239.835182 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -776.041840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.041840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.441840 (E_RNA) where: Base-Base interactions energy: -436.239 where: short stacking energy: -204.442 Base-Backbone interact. energy: 0.888 local terms energy: -220.091141 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -741.860319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.860319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.060319 (E_RNA) where: Base-Base interactions energy: -410.872 where: short stacking energy: -192.307 Base-Backbone interact. energy: 1.124 local terms energy: -213.312439 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: -118.800 (S_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: 488 Temperature: 1.300000 Total energy: -710.596391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.596391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596391 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -187.306 Base-Backbone interact. energy: -1.021 local terms energy: -188.248642 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: -117.000 (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: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -691.030313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.030313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.030313 (E_RNA) where: Base-Base interactions energy: -373.610 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.801 local terms energy: -199.620208 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1080.253292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.253292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.853292 (E_RNA) where: Base-Base interactions energy: -672.847 where: short stacking energy: -283.416 Base-Backbone interact. energy: -2.827 local terms energy: -282.179088 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -84.134 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1078.566365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.566365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.166365 (E_RNA) where: Base-Base interactions energy: -668.442 where: short stacking energy: -299.143 Base-Backbone interact. energy: -1.620 local terms energy: -286.104578 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -63.540 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -82.669 Dist. restrs. and SS energy: -122.400 (S_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: 489 Temperature: 1.000000 Total energy: -1071.681320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.681320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.081320 (E_RNA) where: Base-Base interactions energy: -675.793 where: short stacking energy: -299.946 Base-Backbone interact. energy: -1.065 local terms energy: -292.223758 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -91.036 Dist. restrs. and SS energy: -102.600 (S_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: 489 Temperature: 1.050000 Total energy: -1005.085834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.085834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.685834 (E_RNA) where: Base-Base interactions energy: -605.205 where: short stacking energy: -266.446 Base-Backbone interact. energy: 0.146 local terms energy: -277.626647 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -80.083 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -962.713921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.713921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.113921 (E_RNA) where: Base-Base interactions energy: -573.453 where: short stacking energy: -258.502 Base-Backbone interact. energy: -1.009 local terms energy: -267.651952 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -73.159 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -774.182432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.182432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.582432 (E_RNA) where: Base-Base interactions energy: -444.952 where: short stacking energy: -192.241 Base-Backbone interact. energy: 2.544 local terms energy: -211.174778 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -745.083819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.083819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.683819 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -190.095 Base-Backbone interact. energy: 6.517 local terms energy: -202.745369 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -723.932120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.932120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.332120 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -176.447 Base-Backbone interact. energy: -1.456 local terms energy: -192.567663 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -732.386494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.386494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.986494 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -178.108 Base-Backbone interact. energy: 0.349 local terms energy: -199.773319 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -714.060057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.060057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.460057 (E_RNA) where: Base-Base interactions energy: -390.557 where: short stacking energy: -179.020 Base-Backbone interact. energy: -0.830 local terms energy: -202.072902 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1122.325605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.325605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.925605 (E_RNA) where: Base-Base interactions energy: -691.479 where: short stacking energy: -317.232 Base-Backbone interact. energy: -2.622 local terms energy: -305.824771 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -57.147 flat angles C4'-P-C4' energy: -65.510 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -90.742 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1087.365204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.365204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.965204 (E_RNA) where: Base-Base interactions energy: -662.548 where: short stacking energy: -296.326 Base-Backbone interact. energy: -2.549 local terms energy: -299.868779 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -82.080 Dist. restrs. and SS energy: -122.400 (S_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: 490 Temperature: 1.000000 Total energy: -1054.622243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.622243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.022243 (E_RNA) where: Base-Base interactions energy: -662.758 where: short stacking energy: -304.350 Base-Backbone interact. energy: 0.952 local terms energy: -290.216473 where: bonds (distance) C4'-P energy: -55.441 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -83.840 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1034.901619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.901619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.301619 (E_RNA) where: Base-Base interactions energy: -640.400 where: short stacking energy: -273.573 Base-Backbone interact. energy: -0.026 local terms energy: -273.875704 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -81.227 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -942.585188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.585188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.385188 (E_RNA) where: Base-Base interactions energy: -573.565 where: short stacking energy: -255.750 Base-Backbone interact. energy: 0.158 local terms energy: -253.978070 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -64.697 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -768.241234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.241234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.841234 (E_RNA) where: Base-Base interactions energy: -424.015 where: short stacking energy: -199.820 Base-Backbone interact. energy: -0.168 local terms energy: -221.657818 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -750.163320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.163320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.563320 (E_RNA) where: Base-Base interactions energy: -420.764 where: short stacking energy: -194.474 Base-Backbone interact. energy: -1.265 local terms energy: -207.534022 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -734.244607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.244607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.644607 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -185.395 Base-Backbone interact. energy: -1.062 local terms energy: -198.660172 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -729.127891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.127891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.127891 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -175.983 Base-Backbone interact. energy: -1.685 local terms energy: -198.378561 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: -117.000 (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: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -682.372022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.372022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.972022 (E_RNA) where: Base-Base interactions energy: -389.429 where: short stacking energy: -171.327 Base-Backbone interact. energy: -1.954 local terms energy: -177.588768 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1113.074334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.074334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.474334 (E_RNA) where: Base-Base interactions energy: -680.763 where: short stacking energy: -308.947 Base-Backbone interact. energy: -0.446 local terms energy: -311.266224 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -64.616 flat angles P-C4'-P energy: -45.376 tors. eta vs tors. theta energy: -91.515 Dist. restrs. and SS energy: -120.600 (S_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: 491 Temperature: 0.950000 Total energy: -1082.878048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.878048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.478048 (E_RNA) where: Base-Base interactions energy: -682.713 where: short stacking energy: -301.916 Base-Backbone interact. energy: 2.014 local terms energy: -279.779588 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -65.488 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -78.399 Dist. restrs. and SS energy: -122.400 (S_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: 491 Temperature: 1.000000 Total energy: -1061.844942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.844942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.244942 (E_RNA) where: Base-Base interactions energy: -648.911 where: short stacking energy: -300.085 Base-Backbone interact. energy: -1.051 local terms energy: -309.282633 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -63.895 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -90.540 Dist. restrs. and SS energy: -102.600 (S_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: 491 Temperature: 1.050000 Total energy: -1046.119950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.119950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.719950 (E_RNA) where: Base-Base interactions energy: -657.593 where: short stacking energy: -286.065 Base-Backbone interact. energy: -1.849 local terms energy: -264.277696 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -77.619 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -968.696187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.696187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.896187 (E_RNA) where: Base-Base interactions energy: -584.194 where: short stacking energy: -257.083 Base-Backbone interact. energy: 0.772 local terms energy: -266.474698 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -64.148 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -66.473 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -792.439789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.439789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.039789 (E_RNA) where: Base-Base interactions energy: -451.645 where: short stacking energy: -214.777 Base-Backbone interact. energy: -0.214 local terms energy: -218.180844 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -759.985803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.985803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.385803 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -201.137 Base-Backbone interact. energy: -1.680 local terms energy: -207.991141 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: -120.600 (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: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -739.111616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.111616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.311616 (E_RNA) where: Base-Base interactions energy: -411.369 where: short stacking energy: -187.727 Base-Backbone interact. energy: -0.950 local terms energy: -207.993041 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -685.368875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.368875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.368875 (E_RNA) where: Base-Base interactions energy: -361.787 where: short stacking energy: -146.690 Base-Backbone interact. energy: -1.216 local terms energy: -205.365167 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: -117.000 (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: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -694.459914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.459914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.459914 (E_RNA) where: Base-Base interactions energy: -388.205 where: short stacking energy: -167.351 Base-Backbone interact. energy: 1.129 local terms energy: -190.383881 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/vhl_os2-f1b70186_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE