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_os5-9c84c982/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os5-9c84c982/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU 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: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 58, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 57, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 56, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 55, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 54, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 53, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 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_os5-9c84c982/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os5-9c84c982/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU 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: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 58, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 57, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 56, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 55, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 54, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 53, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 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_os5-9c84c982/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os5-9c84c982/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU 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: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 58, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 57, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 56, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 55, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 54, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 53, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 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_os5-9c84c982/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os5-9c84c982/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU 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: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 58, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 57, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 56, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 55, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 54, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 53, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 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_os5-9c84c982/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os5-9c84c982/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU 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: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 58, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 57, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 56, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 55, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 54, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 53, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 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_os5-9c84c982/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os5-9c84c982/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU 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: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 58, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 57, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 56, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 55, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 54, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 53, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 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_os5-9c84c982/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os5-9c84c982/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU 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: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 58, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 57, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 56, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 55, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 54, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 53, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 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_os5-9c84c982/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os5-9c84c982/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU 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: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 58, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 57, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 56, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 55, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 54, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 53, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 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_os5-9c84c982/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os5-9c84c982/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU 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: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 58, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 57, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 56, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 55, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 54, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 53, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 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_os5-9c84c982/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os5-9c84c982/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUACUGGGUUCCCUUACUGCGACGGCGGGUGCUUGUCGACAUCUGAACUUAGGGUGUGUCGUCGUGGU 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: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 64, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 58, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 57, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 56, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 55, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 54, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 53, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 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: -343.171338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.171338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.171338 (E_RNA) where: Base-Base interactions energy: -12.075 where: short stacking energy: -12.075 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: -343.171338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.171338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.171338 (E_RNA) where: Base-Base interactions energy: -12.075 where: short stacking energy: -12.075 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: -343.171338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.171338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.171338 (E_RNA) where: Base-Base interactions energy: -12.075 where: short stacking energy: -12.075 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: -343.171338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.171338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.171338 (E_RNA) where: Base-Base interactions energy: -12.075 where: short stacking energy: -12.075 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: -343.171338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.171338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.171338 (E_RNA) where: Base-Base interactions energy: -12.075 where: short stacking energy: -12.075 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: -343.171338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.171338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.171338 (E_RNA) where: Base-Base interactions energy: -12.075 where: short stacking energy: -12.075 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: -343.171338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.171338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.171338 (E_RNA) where: Base-Base interactions energy: -12.075 where: short stacking energy: -12.075 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: -343.171338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.171338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.171338 (E_RNA) where: Base-Base interactions energy: -12.075 where: short stacking energy: -12.075 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: -343.171338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.171338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.171338 (E_RNA) where: Base-Base interactions energy: -12.075 where: short stacking energy: -12.075 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: -343.171338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.171338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.171338 (E_RNA) where: Base-Base interactions energy: -12.075 where: short stacking energy: -12.075 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: -460.557781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.557781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.557781 (E_RNA) where: Base-Base interactions energy: -196.045 where: short stacking energy: -189.375 Base-Backbone interact. energy: 0.843 local terms energy: -265.356557 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -59.127 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -48.667 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: -469.446178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.446178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.446178 (E_RNA) where: Base-Base interactions energy: -226.278 where: short stacking energy: -207.360 Base-Backbone interact. energy: -0.277 local terms energy: -242.890404 where: bonds (distance) C4'-P energy: -59.958 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -40.903 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: -437.575584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.575584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.775584 (E_RNA) where: Base-Base interactions energy: -212.563 where: short stacking energy: -174.413 Base-Backbone interact. energy: -1.161 local terms energy: -222.051462 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -31.600 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -402.161597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.161597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.161597 (E_RNA) where: Base-Base interactions energy: -179.963 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.419 local terms energy: -221.780325 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -61.934 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -37.698 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: 2 Temperature: 1.100000 Total energy: -389.186944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.186944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.186944 (E_RNA) where: Base-Base interactions energy: -164.671 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.548 local terms energy: -223.968174 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -35.156 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: -342.952507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.952507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.952507 (E_RNA) where: Base-Base interactions energy: -12.485 where: short stacking energy: -12.485 Base-Backbone interact. energy: -0.000 local terms energy: -330.467878 where: bonds (distance) C4'-P energy: -82.468 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -71.315 tors. eta vs tors. theta energy: -37.927 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: -346.400810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.400810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.400810 (E_RNA) where: Base-Base interactions energy: -54.761 where: short stacking energy: -54.761 Base-Backbone interact. energy: -0.000 local terms energy: -291.639660 where: bonds (distance) C4'-P energy: -69.138 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -63.311 flat angles P-C4'-P energy: -65.171 tors. eta vs tors. theta energy: -36.861 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: -347.950397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.950397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.950397 (E_RNA) where: Base-Base interactions energy: -57.728 where: short stacking energy: -57.728 Base-Backbone interact. energy: -0.000 local terms energy: -290.222333 where: bonds (distance) C4'-P energy: -64.129 bonds (distance) P-C4' energy: -63.094 flat angles C4'-P-C4' energy: -63.705 flat angles P-C4'-P energy: -62.785 tors. eta vs tors. theta energy: -36.509 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: 2 Temperature: 1.300000 Total energy: -353.280495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.280495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.280495 (E_RNA) where: Base-Base interactions energy: -45.313 where: short stacking energy: -45.313 Base-Backbone interact. energy: -0.000 local terms energy: -307.967615 where: bonds (distance) C4'-P energy: -74.152 bonds (distance) P-C4' energy: -65.403 flat angles C4'-P-C4' energy: -64.033 flat angles P-C4'-P energy: -66.591 tors. eta vs tors. theta energy: -37.789 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: -342.893239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.893239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.893239 (E_RNA) where: Base-Base interactions energy: -12.388 where: short stacking energy: -12.388 Base-Backbone interact. energy: -0.000 local terms energy: -330.505120 where: bonds (distance) C4'-P energy: -82.468 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -71.352 tors. eta vs tors. theta energy: -37.927 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: -484.623149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.623149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.823149 (E_RNA) where: Base-Base interactions energy: -230.686 where: short stacking energy: -182.688 Base-Backbone interact. energy: -0.683 local terms energy: -242.454697 where: bonds (distance) C4'-P energy: -57.167 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -30.202 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -481.895817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.895817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.295817 (E_RNA) where: Base-Base interactions energy: -233.222 where: short stacking energy: -198.506 Base-Backbone interact. energy: -0.171 local terms energy: -235.903290 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -47.631 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -523.441818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.441818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.641818 (E_RNA) where: Base-Base interactions energy: -270.767 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.813 local terms energy: -223.062588 where: bonds (distance) C4'-P energy: -56.940 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -23.281 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -505.463490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.463490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.863490 (E_RNA) where: Base-Base interactions energy: -255.795 where: short stacking energy: -173.560 Base-Backbone interact. energy: -1.056 local terms energy: -227.013033 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -37.257 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -359.558536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.558536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.158536 (E_RNA) where: Base-Base interactions energy: -148.867 where: short stacking energy: -134.068 Base-Backbone interact. energy: -0.765 local terms energy: -204.526182 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -61.265 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -20.275 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -408.647481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.647481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.847481 (E_RNA) where: Base-Base interactions energy: -185.667 where: short stacking energy: -119.869 Base-Backbone interact. energy: -1.143 local terms energy: -193.038042 where: bonds (distance) C4'-P energy: -57.506 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -6.754 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: 3 Temperature: 1.200000 Total energy: -335.701524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.701524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.501524 (E_RNA) where: Base-Base interactions energy: -143.199 where: short stacking energy: -102.764 Base-Backbone interact. energy: -0.485 local terms energy: -184.817403 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -58.440 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: 2.464 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -344.699900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.699900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.299900 (E_RNA) where: Base-Base interactions energy: -166.864 where: short stacking energy: -112.512 Base-Backbone interact. energy: -1.656 local terms energy: -161.779636 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: -14.400 (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: 3 Temperature: 1.300000 Total energy: -279.417611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.417611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.417611 (E_RNA) where: Base-Base interactions energy: -98.781 where: short stacking energy: -70.531 Base-Backbone interact. energy: -0.418 local terms energy: -162.218578 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: 5.430 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -318.745869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.745869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.345869 (E_RNA) where: Base-Base interactions energy: -145.687 where: short stacking energy: -101.358 Base-Backbone interact. energy: -1.895 local terms energy: -156.763343 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -521.633853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.633853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.433853 (E_RNA) where: Base-Base interactions energy: -261.239 where: short stacking energy: -180.706 Base-Backbone interact. energy: -1.209 local terms energy: -242.986675 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -58.068 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -39.596 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -523.692947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.692947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.692947 (E_RNA) where: Base-Base interactions energy: -285.135 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.664 local terms energy: -219.893566 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -31.185 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: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -547.958407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.958407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.158407 (E_RNA) where: Base-Base interactions energy: -290.886 where: short stacking energy: -185.645 Base-Backbone interact. energy: 3.642 local terms energy: -231.914551 where: bonds (distance) C4'-P energy: -60.868 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -35.216 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: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -480.175374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.175374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.575374 (E_RNA) where: Base-Base interactions energy: -255.758 where: short stacking energy: -142.642 Base-Backbone interact. energy: -1.259 local terms energy: -201.558273 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -23.296 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: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -518.232749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.232749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.832749 (E_RNA) where: Base-Base interactions energy: -259.935 where: short stacking energy: -166.461 Base-Backbone interact. energy: 1.006 local terms energy: -217.904409 where: bonds (distance) C4'-P energy: -59.795 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -40.715 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -417.746277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.746277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.946277 (E_RNA) where: Base-Base interactions energy: -210.020 where: short stacking energy: -126.461 Base-Backbone interact. energy: -0.503 local terms energy: -178.424039 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -13.799 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -380.535515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.535515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.135515 (E_RNA) where: Base-Base interactions energy: -176.390 where: short stacking energy: -125.278 Base-Backbone interact. energy: -0.987 local terms energy: -188.758504 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: -14.400 (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: 4 Temperature: 1.250000 Total energy: -281.578739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.578739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.778739 (E_RNA) where: Base-Base interactions energy: -112.039 where: short stacking energy: -80.121 Base-Backbone interact. energy: 1.800 local terms energy: -169.539364 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -62.732 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: 13.972 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -370.518651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.518651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.718651 (E_RNA) where: Base-Base interactions energy: -183.690 where: short stacking energy: -101.674 Base-Backbone interact. energy: -0.053 local terms energy: -157.976560 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: 5.396 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -349.723209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.723209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.923209 (E_RNA) where: Base-Base interactions energy: -163.788 where: short stacking energy: -88.019 Base-Backbone interact. energy: -0.926 local terms energy: -156.208911 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: 3.776 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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -580.496856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.496856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.896856 (E_RNA) where: Base-Base interactions energy: -313.111 where: short stacking energy: -219.184 Base-Backbone interact. energy: -0.300 local terms energy: -254.485810 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -58.754 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -58.445 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: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -605.163757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.163757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.763757 (E_RNA) where: Base-Base interactions energy: -355.151 where: short stacking energy: -203.592 Base-Backbone interact. energy: 4.913 local terms energy: -231.526287 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -46.811 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: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -599.695249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.695249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.695249 (E_RNA) where: Base-Base interactions energy: -333.426 where: short stacking energy: -210.617 Base-Backbone interact. energy: -2.079 local terms energy: -237.190352 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: -27.000 (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: 5 Temperature: 1.050000 Total energy: -556.701312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.701312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.701312 (E_RNA) where: Base-Base interactions energy: -313.349 where: short stacking energy: -171.805 Base-Backbone interact. energy: 0.129 local terms energy: -216.481182 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: -27.000 (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: 5 Temperature: 1.100000 Total energy: -524.642747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.642747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.242747 (E_RNA) where: Base-Base interactions energy: -278.651 where: short stacking energy: -151.217 Base-Backbone interact. energy: -0.543 local terms energy: -204.048434 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -19.922 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: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -468.173266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.173266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.373266 (E_RNA) where: Base-Base interactions energy: -225.115 where: short stacking energy: -123.652 Base-Backbone interact. energy: 1.220 local terms energy: -206.478202 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: -37.800 (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: 5 Temperature: 1.200000 Total energy: -385.085516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.085516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.685516 (E_RNA) where: Base-Base interactions energy: -185.039 where: short stacking energy: -130.009 Base-Backbone interact. energy: -0.900 local terms energy: -184.746986 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -16.575 Dist. restrs. and SS energy: -14.400 (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: 5 Temperature: 1.250000 Total energy: -432.136920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.136920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.736920 (E_RNA) where: Base-Base interactions energy: -207.355 where: short stacking energy: -122.691 Base-Backbone interact. energy: -0.892 local terms energy: -191.489968 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -14.994 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -284.261931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.261931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.261931 (E_RNA) where: Base-Base interactions energy: -116.152 where: short stacking energy: -78.304 Base-Backbone interact. energy: 2.218 local terms energy: -170.328566 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: 0.824 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -354.619919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.619919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.819919 (E_RNA) where: Base-Base interactions energy: -164.527 where: short stacking energy: -86.189 Base-Backbone interact. energy: -2.985 local terms energy: -158.307891 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: 5.109 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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -687.845167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.845167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.045167 (E_RNA) where: Base-Base interactions energy: -405.979 where: short stacking energy: -237.287 Base-Backbone interact. energy: -1.951 local terms energy: -260.114655 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -60.624 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -60.555 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -590.452947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.452947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.852947 (E_RNA) where: Base-Base interactions energy: -328.984 where: short stacking energy: -185.473 Base-Backbone interact. energy: -0.572 local terms energy: -230.296956 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: -30.600 (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: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -636.526764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.526764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.126764 (E_RNA) where: Base-Base interactions energy: -342.341 where: short stacking energy: -229.641 Base-Backbone interact. energy: -1.443 local terms energy: -260.342538 where: bonds (distance) C4'-P energy: -55.348 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -54.426 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: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -619.848275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.848275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.048275 (E_RNA) where: Base-Base interactions energy: -353.849 where: short stacking energy: -172.293 Base-Backbone interact. energy: -2.223 local terms energy: -216.976348 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -28.218 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: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -511.265674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.265674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.265674 (E_RNA) where: Base-Base interactions energy: -288.534 where: short stacking energy: -131.792 Base-Backbone interact. energy: -0.958 local terms energy: -185.774132 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -17.169 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: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -502.237352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.237352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.237352 (E_RNA) where: Base-Base interactions energy: -283.179 where: short stacking energy: -130.089 Base-Backbone interact. energy: -1.406 local terms energy: -181.652717 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -12.112 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -446.590901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.590901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.190901 (E_RNA) where: Base-Base interactions energy: -223.418 where: short stacking energy: -100.899 Base-Backbone interact. energy: 1.678 local terms energy: -174.451310 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -6.382 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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -400.533392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.533392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.133392 (E_RNA) where: Base-Base interactions energy: -176.322 where: short stacking energy: -99.003 Base-Backbone interact. energy: -1.023 local terms energy: -181.788619 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -8.962 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -462.662651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.662651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.462651 (E_RNA) where: Base-Base interactions energy: -227.394 where: short stacking energy: -113.977 Base-Backbone interact. energy: -0.625 local terms energy: -173.443178 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -14.717 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: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -290.454249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.454249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.054249 (E_RNA) where: Base-Base interactions energy: -121.992 where: short stacking energy: -66.029 Base-Backbone interact. energy: -1.472 local terms energy: -152.590241 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -0.327 Dist. restrs. and SS energy: -14.400 (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: 7 Temperature: 0.900000 Total energy: -681.481581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.481581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.481581 (E_RNA) where: Base-Base interactions energy: -391.058 where: short stacking energy: -198.885 Base-Backbone interact. energy: -0.934 local terms energy: -262.489970 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -58.262 flat angles P-C4'-P energy: -44.433 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: -27.000 (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: -640.121837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.121837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.721837 (E_RNA) where: Base-Base interactions energy: -354.431 where: short stacking energy: -210.189 Base-Backbone interact. energy: 2.236 local terms energy: -255.527259 where: bonds (distance) C4'-P energy: -59.364 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -54.748 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -580.996865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.996865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.196865 (E_RNA) where: Base-Base interactions energy: -318.523 where: short stacking energy: -192.837 Base-Backbone interact. energy: 0.596 local terms energy: -234.270494 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -46.857 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: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -686.659492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.659492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.259492 (E_RNA) where: Base-Base interactions energy: -412.502 where: short stacking energy: -178.598 Base-Backbone interact. energy: 0.216 local terms energy: -214.973286 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -23.886 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: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -532.121603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.121603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.921603 (E_RNA) where: Base-Base interactions energy: -284.534 where: short stacking energy: -149.035 Base-Backbone interact. energy: -1.626 local terms energy: -220.761495 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: -25.200 (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: 7 Temperature: 1.150000 Total energy: -519.606112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.606112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.406112 (E_RNA) where: Base-Base interactions energy: -250.195 where: short stacking energy: -117.881 Base-Backbone interact. energy: -1.397 local terms energy: -206.814218 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -57.496 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -16.008 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: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -501.675529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.675529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.875529 (E_RNA) where: Base-Base interactions energy: -248.740 where: short stacking energy: -121.114 Base-Backbone interact. energy: 0.484 local terms energy: -197.619215 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -31.367 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -523.159411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.159411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.159411 (E_RNA) where: Base-Base interactions energy: -263.004 where: short stacking energy: -119.114 Base-Backbone interact. energy: -1.091 local terms energy: -187.064905 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -19.887 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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -437.577430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.577430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.577430 (E_RNA) where: Base-Base interactions energy: -226.659 where: short stacking energy: -103.528 Base-Backbone interact. energy: -2.449 local terms energy: -154.468826 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -4.560 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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -299.215551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.215551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.415551 (E_RNA) where: Base-Base interactions energy: -118.388 where: short stacking energy: -83.336 Base-Backbone interact. energy: -0.503 local terms energy: -169.524284 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: 0.955 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: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -728.230688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.230688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.030688 (E_RNA) where: Base-Base interactions energy: -433.680 where: short stacking energy: -216.420 Base-Backbone interact. energy: -1.300 local terms energy: -250.049860 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -61.385 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -53.698 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -637.481526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.481526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.281526 (E_RNA) where: Base-Base interactions energy: -349.821 where: short stacking energy: -209.412 Base-Backbone interact. energy: -1.126 local terms energy: -252.335304 where: bonds (distance) C4'-P energy: -61.129 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -49.809 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: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -721.191518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.191518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.991518 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -205.877 Base-Backbone interact. energy: -0.599 local terms energy: -222.572004 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -37.592 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -540.750610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.750610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.950610 (E_RNA) where: Base-Base interactions energy: -287.810 where: short stacking energy: -161.079 Base-Backbone interact. energy: -2.623 local terms energy: -221.517920 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -34.970 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: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -508.927847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.927847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.327847 (E_RNA) where: Base-Base interactions energy: -280.611 where: short stacking energy: -157.464 Base-Backbone interact. energy: 0.531 local terms energy: -198.247545 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: -30.600 (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: 8 Temperature: 1.150000 Total energy: -611.119891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.119891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.919891 (E_RNA) where: Base-Base interactions energy: -356.137 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.830 local terms energy: -183.952926 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -31.946 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -573.613330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.613330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.413330 (E_RNA) where: Base-Base interactions energy: -310.757 where: short stacking energy: -138.886 Base-Backbone interact. energy: 0.440 local terms energy: -184.096010 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -23.947 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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -442.525786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.525786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.925786 (E_RNA) where: Base-Base interactions energy: -212.905 where: short stacking energy: -83.345 Base-Backbone interact. energy: 0.081 local terms energy: -163.101449 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: 6.833 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -483.995720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.995720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.995720 (E_RNA) where: Base-Base interactions energy: -264.450 where: short stacking energy: -114.618 Base-Backbone interact. energy: -1.810 local terms energy: -154.736321 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -4.827 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: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -321.048258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.048258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.648258 (E_RNA) where: Base-Base interactions energy: -141.825 where: short stacking energy: -87.837 Base-Backbone interact. energy: -1.978 local terms energy: -162.845806 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: -14.400 (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: 9 Temperature: 0.900000 Total energy: -779.840608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.840608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.640608 (E_RNA) where: Base-Base interactions energy: -481.750 where: short stacking energy: -210.342 Base-Backbone interact. energy: -4.994 local terms energy: -249.896073 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -51.375 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: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -769.334046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.334046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.134046 (E_RNA) where: Base-Base interactions energy: -451.235 where: short stacking energy: -223.890 Base-Backbone interact. energy: -1.303 local terms energy: -255.596217 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -61.952 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -51.603 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: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -576.325574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.325574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.525574 (E_RNA) where: Base-Base interactions energy: -311.856 where: short stacking energy: -184.070 Base-Backbone interact. energy: -2.381 local terms energy: -233.288489 where: bonds (distance) C4'-P energy: -55.343 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -44.975 tors. eta vs tors. theta energy: -32.634 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: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -563.751612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.751612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.151612 (E_RNA) where: Base-Base interactions energy: -287.115 where: short stacking energy: -165.274 Base-Backbone interact. energy: -1.109 local terms energy: -235.927423 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -62.218 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -34.697 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -541.560232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.560232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.360232 (E_RNA) where: Base-Base interactions energy: -291.524 where: short stacking energy: -159.094 Base-Backbone interact. energy: -2.070 local terms energy: -204.765904 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -20.208 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: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -659.843528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.843528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.643528 (E_RNA) where: Base-Base interactions energy: -374.469 where: short stacking energy: -166.506 Base-Backbone interact. energy: -1.845 local terms energy: -204.329453 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -29.912 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: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -636.205887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.205887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.405887 (E_RNA) where: Base-Base interactions energy: -354.074 where: short stacking energy: -154.082 Base-Backbone interact. energy: -2.504 local terms energy: -178.827887 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -14.720 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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -572.748991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.748991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.348991 (E_RNA) where: Base-Base interactions energy: -325.056 where: short stacking energy: -136.837 Base-Backbone interact. energy: 1.533 local terms energy: -189.826406 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -24.269 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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -430.285118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.285118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.485118 (E_RNA) where: Base-Base interactions energy: -201.342 where: short stacking energy: -111.864 Base-Backbone interact. energy: 0.177 local terms energy: -173.319561 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -7.969 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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -308.597752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.597752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.397752 (E_RNA) where: Base-Base interactions energy: -124.421 where: short stacking energy: -98.403 Base-Backbone interact. energy: -0.586 local terms energy: -167.390590 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -0.371 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: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -782.821452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.821452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.621452 (E_RNA) where: Base-Base interactions energy: -470.122 where: short stacking energy: -219.119 Base-Backbone interact. energy: -4.440 local terms energy: -265.059413 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -51.313 tors. eta vs tors. theta energy: -48.658 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: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -802.471709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.471709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.071709 (E_RNA) where: Base-Base interactions energy: -470.942 where: short stacking energy: -189.765 Base-Backbone interact. energy: -2.171 local terms energy: -251.958959 where: bonds (distance) C4'-P energy: -59.873 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -47.297 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: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -611.599613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.599613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.399613 (E_RNA) where: Base-Base interactions energy: -347.317 where: short stacking energy: -192.111 Base-Backbone interact. energy: -0.471 local terms energy: -229.612012 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -32.015 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: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -588.406686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.406686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.406686 (E_RNA) where: Base-Base interactions energy: -311.965 where: short stacking energy: -182.800 Base-Backbone interact. energy: -0.268 local terms energy: -231.173559 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -31.474 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: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -662.500869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.500869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.500869 (E_RNA) where: Base-Base interactions energy: -363.935 where: short stacking energy: -177.744 Base-Backbone interact. energy: 0.445 local terms energy: -209.010554 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -38.403 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: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -544.896810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.896810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.096810 (E_RNA) where: Base-Base interactions energy: -276.004 where: short stacking energy: -143.388 Base-Backbone interact. energy: 1.095 local terms energy: -214.187647 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -22.225 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: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -643.701257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.701257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.101257 (E_RNA) where: Base-Base interactions energy: -345.307 where: short stacking energy: -140.080 Base-Backbone interact. energy: 0.184 local terms energy: -195.978117 where: bonds (distance) C4'-P energy: -57.266 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -27.811 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: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -571.098674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.098674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.698674 (E_RNA) where: Base-Base interactions energy: -340.073 where: short stacking energy: -147.077 Base-Backbone interact. energy: 0.896 local terms energy: -172.521395 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -26.705 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: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -498.449716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.449716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.449716 (E_RNA) where: Base-Base interactions energy: -253.938 where: short stacking energy: -113.676 Base-Backbone interact. energy: -1.824 local terms energy: -170.687546 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -9.888 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: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -308.860933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.860933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.260933 (E_RNA) where: Base-Base interactions energy: -129.161 where: short stacking energy: -89.709 Base-Backbone interact. energy: -0.328 local terms energy: -166.772214 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: 5.404 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: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -795.336468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.336468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.936468 (E_RNA) where: Base-Base interactions energy: -487.142 where: short stacking energy: -227.991 Base-Backbone interact. energy: -1.728 local terms energy: -265.066722 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -53.772 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: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -844.886592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.886592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.286592 (E_RNA) where: Base-Base interactions energy: -511.265 where: short stacking energy: -231.137 Base-Backbone interact. energy: -2.226 local terms energy: -255.795914 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -58.241 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -53.943 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: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -658.950666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.950666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.550666 (E_RNA) where: Base-Base interactions energy: -358.664 where: short stacking energy: -196.206 Base-Backbone interact. energy: -1.889 local terms energy: -247.997991 where: bonds (distance) C4'-P energy: -55.932 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -44.764 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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -740.067286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.067286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.667286 (E_RNA) where: Base-Base interactions energy: -409.900 where: short stacking energy: -177.864 Base-Backbone interact. energy: -2.050 local terms energy: -232.716384 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -40.728 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: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -556.913617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.913617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.913617 (E_RNA) where: Base-Base interactions energy: -347.761 where: short stacking energy: -184.157 Base-Backbone interact. energy: -1.245 local terms energy: -171.907897 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -20.242 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: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -681.980719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.980719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.580719 (E_RNA) where: Base-Base interactions energy: -378.575 where: short stacking energy: -158.535 Base-Backbone interact. energy: -1.927 local terms energy: -197.078797 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -29.872 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: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -491.697435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.697435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.497435 (E_RNA) where: Base-Base interactions energy: -270.870 where: short stacking energy: -132.001 Base-Backbone interact. energy: -2.654 local terms energy: -183.973735 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -16.027 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: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -614.712644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.712644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.112644 (E_RNA) where: Base-Base interactions energy: -333.096 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.776 local terms energy: -178.241063 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -16.442 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: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -537.369642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.369642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.369642 (E_RNA) where: Base-Base interactions energy: -297.604 where: short stacking energy: -137.342 Base-Backbone interact. energy: 1.725 local terms energy: -178.490618 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -20.667 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: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -311.085790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.085790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.685790 (E_RNA) where: Base-Base interactions energy: -154.269 where: short stacking energy: -81.309 Base-Backbone interact. energy: -2.365 local terms energy: -140.052209 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: 2.064 Dist. restrs. and SS energy: -14.400 (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: 12 Temperature: 0.900000 Total energy: -867.860990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.860990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.060990 (E_RNA) where: Base-Base interactions energy: -518.923 where: short stacking energy: -232.242 Base-Backbone interact. energy: 0.822 local terms energy: -266.959836 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -56.670 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: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -758.799544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.799544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.999544 (E_RNA) where: Base-Base interactions energy: -475.873 where: short stacking energy: -231.458 Base-Backbone interact. energy: -1.003 local terms energy: -244.123069 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: -37.800 (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: 12 Temperature: 1.000000 Total energy: -797.726774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.726774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.526774 (E_RNA) where: Base-Base interactions energy: -455.439 where: short stacking energy: -222.445 Base-Backbone interact. energy: -1.854 local terms energy: -252.233818 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -42.439 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -664.615710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.615710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.815710 (E_RNA) where: Base-Base interactions energy: -377.843 where: short stacking energy: -179.482 Base-Backbone interact. energy: -2.172 local terms energy: -228.800761 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -60.187 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -39.361 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: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -708.338985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.338985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.138985 (E_RNA) where: Base-Base interactions energy: -388.110 where: short stacking energy: -170.700 Base-Backbone interact. energy: -1.598 local terms energy: -212.431362 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -33.854 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: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -543.548798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.548798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.348798 (E_RNA) where: Base-Base interactions energy: -299.312 where: short stacking energy: -153.242 Base-Backbone interact. energy: 1.690 local terms energy: -202.726956 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -56.352 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -25.545 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: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -693.336281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.336281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.136281 (E_RNA) where: Base-Base interactions energy: -393.680 where: short stacking energy: -165.174 Base-Backbone interact. energy: -1.139 local terms energy: -192.318037 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -34.927 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: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -462.312018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.312018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.912018 (E_RNA) where: Base-Base interactions energy: -256.936 where: short stacking energy: -131.091 Base-Backbone interact. energy: -1.384 local terms energy: -162.591481 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -16.599 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: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -542.986860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.986860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.986860 (E_RNA) where: Base-Base interactions energy: -294.962 where: short stacking energy: -139.422 Base-Backbone interact. energy: -1.929 local terms energy: -192.096195 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -24.139 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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -297.234479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.234479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.434479 (E_RNA) where: Base-Base interactions energy: -115.644 where: short stacking energy: -96.250 Base-Backbone interact. energy: -1.991 local terms energy: -168.800052 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -10.766 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: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -864.969841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.969841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.369841 (E_RNA) where: Base-Base interactions energy: -508.569 where: short stacking energy: -219.610 Base-Backbone interact. energy: -1.533 local terms energy: -270.267361 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -65.502 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -59.574 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: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -812.751793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.751793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.351793 (E_RNA) where: Base-Base interactions energy: -478.135 where: short stacking energy: -210.631 Base-Backbone interact. energy: -1.417 local terms energy: -237.799147 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -60.639 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -43.718 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: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -751.468400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.468400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.268400 (E_RNA) where: Base-Base interactions energy: -473.809 where: short stacking energy: -212.652 Base-Backbone interact. energy: -0.771 local terms energy: -233.688326 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -59.003 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: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -770.105987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.105987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.105987 (E_RNA) where: Base-Base interactions energy: -439.761 where: short stacking energy: -187.953 Base-Backbone interact. energy: -2.872 local terms energy: -219.472675 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -34.953 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -663.833098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.833098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.433098 (E_RNA) where: Base-Base interactions energy: -389.137 where: short stacking energy: -196.189 Base-Backbone interact. energy: -1.558 local terms energy: -213.737342 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -35.630 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: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -699.685377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.685377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.885377 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -181.914 Base-Backbone interact. energy: -0.469 local terms energy: -193.635886 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -30.679 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: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -531.114149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.114149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.914149 (E_RNA) where: Base-Base interactions energy: -277.195 where: short stacking energy: -127.563 Base-Backbone interact. energy: -0.881 local terms energy: -191.837456 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -18.895 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: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -598.429818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.429818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.229818 (E_RNA) where: Base-Base interactions energy: -352.893 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.928 local terms energy: -174.408770 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -27.736 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: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -426.780433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.780433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.180433 (E_RNA) where: Base-Base interactions energy: -226.202 where: short stacking energy: -102.368 Base-Backbone interact. energy: -1.224 local terms energy: -159.754059 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -6.549 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: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -332.025706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.025706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.225706 (E_RNA) where: Base-Base interactions energy: -146.386 where: short stacking energy: -69.030 Base-Backbone interact. energy: 2.512 local terms energy: -132.351730 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: 1.087 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: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -878.718437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.718437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.518437 (E_RNA) where: Base-Base interactions energy: -535.947 where: short stacking energy: -237.314 Base-Backbone interact. energy: -2.410 local terms energy: -252.161324 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -58.974 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -52.153 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: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -842.922118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.922118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.322118 (E_RNA) where: Base-Base interactions energy: -500.874 where: short stacking energy: -222.505 Base-Backbone interact. energy: -1.663 local terms energy: -246.785423 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -45.352 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: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -790.575234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.575234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.375234 (E_RNA) where: Base-Base interactions energy: -501.268 where: short stacking energy: -244.181 Base-Backbone interact. energy: -0.979 local terms energy: -245.128314 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -58.400 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: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -754.894894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.894894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.894894 (E_RNA) where: Base-Base interactions energy: -418.305 where: short stacking energy: -200.712 Base-Backbone interact. energy: -2.297 local terms energy: -226.292671 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -40.488 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: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -814.389853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.389853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.389853 (E_RNA) where: Base-Base interactions energy: -463.946 where: short stacking energy: -223.802 Base-Backbone interact. energy: -0.786 local terms energy: -241.658044 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -54.985 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -58.143 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: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -626.180726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.180726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.180726 (E_RNA) where: Base-Base interactions energy: -368.626 where: short stacking energy: -152.309 Base-Backbone interact. energy: -0.412 local terms energy: -203.142275 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -35.415 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: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -689.808136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.808136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.208136 (E_RNA) where: Base-Base interactions energy: -390.630 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.660 local terms energy: -204.917775 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -37.099 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: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -541.963178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.963178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.163178 (E_RNA) where: Base-Base interactions energy: -298.675 where: short stacking energy: -133.061 Base-Backbone interact. energy: -2.951 local terms energy: -175.537837 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -14.148 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: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -454.354933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.354933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.754933 (E_RNA) where: Base-Base interactions energy: -245.302 where: short stacking energy: -116.684 Base-Backbone interact. energy: -0.397 local terms energy: -178.055723 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -12.881 Dist. restrs. and SS energy: -30.600 (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: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -367.561369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.561369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.161369 (E_RNA) where: Base-Base interactions energy: -182.344 where: short stacking energy: -91.906 Base-Backbone interact. energy: 0.336 local terms energy: -135.153680 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: 3.319 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: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -915.050858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.050858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.850858 (E_RNA) where: Base-Base interactions energy: -558.608 where: short stacking energy: -232.482 Base-Backbone interact. energy: -3.004 local terms energy: -265.238999 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -62.196 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -48.156 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: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -846.858587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.858587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.658587 (E_RNA) where: Base-Base interactions energy: -507.022 where: short stacking energy: -219.901 Base-Backbone interact. energy: 0.880 local terms energy: -243.516665 where: bonds (distance) C4'-P energy: -59.282 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -46.807 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: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -798.917895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.917895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.717895 (E_RNA) where: Base-Base interactions energy: -504.960 where: short stacking energy: -237.251 Base-Backbone interact. energy: -0.195 local terms energy: -250.562467 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -70.670 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: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -821.433549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.433549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.833549 (E_RNA) where: Base-Base interactions energy: -473.188 where: short stacking energy: -226.433 Base-Backbone interact. energy: -3.262 local terms energy: -242.383678 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -59.845 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -55.690 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: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -757.702071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.702071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.902071 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -186.408 Base-Backbone interact. energy: -1.661 local terms energy: -222.977225 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -39.740 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: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -721.555027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.555027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.555027 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -177.933 Base-Backbone interact. energy: -0.612 local terms energy: -208.897377 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -34.116 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: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -637.055645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.055645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.855645 (E_RNA) where: Base-Base interactions energy: -383.719 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.273 local terms energy: -191.863441 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -30.344 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: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -503.406008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.406008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.006008 (E_RNA) where: Base-Base interactions energy: -269.566 where: short stacking energy: -148.010 Base-Backbone interact. energy: -1.603 local terms energy: -199.836282 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -24.250 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: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -531.454479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.454479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.254479 (E_RNA) where: Base-Base interactions energy: -275.691 where: short stacking energy: -129.883 Base-Backbone interact. energy: -1.648 local terms energy: -183.916103 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -13.477 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: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -443.469604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.469604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.269604 (E_RNA) where: Base-Base interactions energy: -208.696 where: short stacking energy: -96.913 Base-Backbone interact. energy: -0.557 local terms energy: -173.016917 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -5.338 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: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -857.167429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.167429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.967429 (E_RNA) where: Base-Base interactions energy: -494.133 where: short stacking energy: -237.502 Base-Backbone interact. energy: -2.183 local terms energy: -263.651170 where: bonds (distance) C4'-P energy: -56.618 bonds (distance) P-C4' energy: -63.118 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -54.405 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: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -859.449081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.449081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.649081 (E_RNA) where: Base-Base interactions energy: -520.517 where: short stacking energy: -217.500 Base-Backbone interact. energy: -0.575 local terms energy: -255.557353 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -49.873 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: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -851.319485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.319485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.319485 (E_RNA) where: Base-Base interactions energy: -509.662 where: short stacking energy: -217.474 Base-Backbone interact. energy: 0.268 local terms energy: -233.924836 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -57.049 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: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -729.234626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.234626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.834626 (E_RNA) where: Base-Base interactions energy: -456.343 where: short stacking energy: -190.463 Base-Backbone interact. energy: -0.434 local terms energy: -231.057496 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -42.610 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: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -792.891792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.891792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.291792 (E_RNA) where: Base-Base interactions energy: -464.458 where: short stacking energy: -205.444 Base-Backbone interact. energy: -1.918 local terms energy: -205.915708 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -34.108 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: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -733.223960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.223960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.223960 (E_RNA) where: Base-Base interactions energy: -429.723 where: short stacking energy: -159.037 Base-Backbone interact. energy: 0.798 local terms energy: -205.298632 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -30.846 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: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -596.593575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.593575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.193575 (E_RNA) where: Base-Base interactions energy: -336.315 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.720 local terms energy: -200.158328 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -31.863 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: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -503.488573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.488573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.688573 (E_RNA) where: Base-Base interactions energy: -301.200 where: short stacking energy: -115.043 Base-Backbone interact. energy: 6.415 local terms energy: -179.904063 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -14.763 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: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -507.399725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.399725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.799725 (E_RNA) where: Base-Base interactions energy: -290.794 where: short stacking energy: -133.123 Base-Backbone interact. energy: -0.962 local terms energy: -149.044578 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -9.213 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: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -506.239842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.239842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.039842 (E_RNA) where: Base-Base interactions energy: -259.113 where: short stacking energy: -109.712 Base-Backbone interact. energy: 1.103 local terms energy: -169.030218 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -0.537 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: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -887.996981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.996981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.196981 (E_RNA) where: Base-Base interactions energy: -506.570 where: short stacking energy: -226.973 Base-Backbone interact. energy: -2.889 local terms energy: -277.737572 where: bonds (distance) C4'-P energy: -58.584 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -64.663 flat angles P-C4'-P energy: -45.207 tors. eta vs tors. theta energy: -55.774 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: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -852.390849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.390849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.190849 (E_RNA) where: Base-Base interactions energy: -535.319 where: short stacking energy: -219.215 Base-Backbone interact. energy: -0.897 local terms energy: -227.974597 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -47.046 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: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -853.676071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.676071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.076071 (E_RNA) where: Base-Base interactions energy: -471.437 where: short stacking energy: -229.279 Base-Backbone interact. energy: -3.086 local terms energy: -267.553109 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -63.772 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: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -827.919956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.919956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.519956 (E_RNA) where: Base-Base interactions energy: -476.483 where: short stacking energy: -222.852 Base-Backbone interact. energy: -3.335 local terms energy: -225.702319 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -45.672 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: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -718.134180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.134180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.934180 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -192.253 Base-Backbone interact. energy: -1.891 local terms energy: -229.645772 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -38.134 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: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -705.036229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.036229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.836229 (E_RNA) where: Base-Base interactions energy: -408.108 where: short stacking energy: -175.860 Base-Backbone interact. energy: -1.322 local terms energy: -207.405991 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -29.752 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: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -648.401714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.401714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201714 (E_RNA) where: Base-Base interactions energy: -386.528 where: short stacking energy: -180.174 Base-Backbone interact. energy: -1.155 local terms energy: -199.518386 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -31.017 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: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -540.213435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.213435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.013435 (E_RNA) where: Base-Base interactions energy: -286.479 where: short stacking energy: -134.142 Base-Backbone interact. energy: -1.069 local terms energy: -191.465970 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -57.307 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -17.916 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: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -493.697356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.697356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.297356 (E_RNA) where: Base-Base interactions energy: -264.266 where: short stacking energy: -123.447 Base-Backbone interact. energy: -0.628 local terms energy: -196.404164 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -22.682 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: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -526.803742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.803742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.403742 (E_RNA) where: Base-Base interactions energy: -262.274 where: short stacking energy: -117.507 Base-Backbone interact. energy: -1.461 local terms energy: -185.668509 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -8.182 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: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -879.201328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.201328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.601328 (E_RNA) where: Base-Base interactions energy: -515.232 where: short stacking energy: -243.540 Base-Backbone interact. energy: -0.922 local terms energy: -269.447767 where: bonds (distance) C4'-P energy: -54.904 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -61.931 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -60.252 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: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -866.577268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.577268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.777268 (E_RNA) where: Base-Base interactions energy: -531.773 where: short stacking energy: -238.033 Base-Backbone interact. energy: -1.931 local terms energy: -241.073537 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -49.774 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: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -886.250808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.250808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.850808 (E_RNA) where: Base-Base interactions energy: -508.602 where: short stacking energy: -249.254 Base-Backbone interact. energy: -1.914 local terms energy: -271.334950 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -62.963 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -61.205 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: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -866.089961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.089961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.689961 (E_RNA) where: Base-Base interactions energy: -496.658 where: short stacking energy: -224.411 Base-Backbone interact. energy: -2.275 local terms energy: -244.757609 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -59.332 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -49.308 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: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -688.187104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.187104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.387104 (E_RNA) where: Base-Base interactions energy: -441.913 where: short stacking energy: -201.675 Base-Backbone interact. energy: -1.506 local terms energy: -197.968656 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -42.008 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: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -728.066226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.066226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.866226 (E_RNA) where: Base-Base interactions energy: -418.979 where: short stacking energy: -179.786 Base-Backbone interact. energy: -1.493 local terms energy: -201.394148 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -30.746 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: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -632.009212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.009212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.809212 (E_RNA) where: Base-Base interactions energy: -377.829 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.804 local terms energy: -174.176583 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -23.040 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: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -545.311667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.311667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.911667 (E_RNA) where: Base-Base interactions energy: -275.965 where: short stacking energy: -122.774 Base-Backbone interact. energy: 0.032 local terms energy: -191.978476 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -21.038 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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -554.699926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.699926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.299926 (E_RNA) where: Base-Base interactions energy: -296.885 where: short stacking energy: -142.738 Base-Backbone interact. energy: 0.602 local terms energy: -181.016240 where: bonds (distance) C4'-P energy: -61.404 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -21.765 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: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -426.855290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.855290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.055290 (E_RNA) where: Base-Base interactions energy: -230.353 where: short stacking energy: -126.954 Base-Backbone interact. energy: 1.587 local terms energy: -160.288572 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -19.014 Dist. restrs. and SS energy: -37.800 (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: 19 Temperature: 0.900000 Total energy: -887.640180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.640180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.440180 (E_RNA) where: Base-Base interactions energy: -527.362 where: short stacking energy: -253.505 Base-Backbone interact. energy: -3.509 local terms energy: -259.569041 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -63.218 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: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -894.169039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.169039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.569039 (E_RNA) where: Base-Base interactions energy: -514.662 where: short stacking energy: -252.074 Base-Backbone interact. energy: -1.150 local terms energy: -266.757466 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -66.232 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: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -873.591517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.591517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.791517 (E_RNA) where: Base-Base interactions energy: -526.364 where: short stacking energy: -236.346 Base-Backbone interact. energy: 0.244 local terms energy: -255.671535 where: bonds (distance) C4'-P energy: -52.152 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -43.142 tors. eta vs tors. theta energy: -57.095 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: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -851.537491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.537491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.137491 (E_RNA) where: Base-Base interactions energy: -485.061 where: short stacking energy: -224.081 Base-Backbone interact. energy: -2.902 local terms energy: -241.174157 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -57.729 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: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -708.475782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.475782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.675782 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -187.623 Base-Backbone interact. energy: -1.625 local terms energy: -246.232633 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -60.346 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -46.638 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: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -759.581435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.581435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.381435 (E_RNA) where: Base-Base interactions energy: -437.622 where: short stacking energy: -193.848 Base-Backbone interact. energy: 1.415 local terms energy: -217.175378 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -45.227 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: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -639.881311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.881311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.881311 (E_RNA) where: Base-Base interactions energy: -360.614 where: short stacking energy: -168.758 Base-Backbone interact. energy: 2.780 local terms energy: -210.047140 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -34.711 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: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -609.749467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.749467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.349467 (E_RNA) where: Base-Base interactions energy: -336.726 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.691 local terms energy: -194.932794 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -36.688 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: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -541.819704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.819704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.219704 (E_RNA) where: Base-Base interactions energy: -280.762 where: short stacking energy: -131.474 Base-Backbone interact. energy: -1.400 local terms energy: -193.057099 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -17.849 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: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -464.926750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.926750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.526750 (E_RNA) where: Base-Base interactions energy: -252.760 where: short stacking energy: -106.998 Base-Backbone interact. energy: -0.164 local terms energy: -134.602416 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -5.931 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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -920.925376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.925376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.525376 (E_RNA) where: Base-Base interactions energy: -531.982 where: short stacking energy: -247.360 Base-Backbone interact. energy: -1.591 local terms energy: -273.952004 where: bonds (distance) C4'-P energy: -61.060 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -63.544 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: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -867.195599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.195599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.195599 (E_RNA) where: Base-Base interactions energy: -510.820 where: short stacking energy: -234.947 Base-Backbone interact. energy: -1.460 local terms energy: -255.914882 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -59.986 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -54.999 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: 20 Temperature: 1.000000 Total energy: -854.621083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.621083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.821083 (E_RNA) where: Base-Base interactions energy: -497.919 where: short stacking energy: -234.650 Base-Backbone interact. energy: -0.365 local terms energy: -255.536880 where: bonds (distance) C4'-P energy: -59.019 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -60.589 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: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -878.288464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.288464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.688464 (E_RNA) where: Base-Base interactions energy: -518.389 where: short stacking energy: -208.943 Base-Backbone interact. energy: -1.294 local terms energy: -238.006059 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: -120.600 (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: 20 Temperature: 1.100000 Total energy: -807.485404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.485404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.285404 (E_RNA) where: Base-Base interactions energy: -458.793 where: short stacking energy: -199.098 Base-Backbone interact. energy: 0.494 local terms energy: -242.986984 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -46.684 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: 20 Temperature: 1.150000 Total energy: -670.019790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.019790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.419790 (E_RNA) where: Base-Base interactions energy: -378.532 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.861 local terms energy: -215.026875 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -32.537 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: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -623.865988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.865988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.065988 (E_RNA) where: Base-Base interactions energy: -352.324 where: short stacking energy: -154.854 Base-Backbone interact. energy: 0.918 local terms energy: -207.660362 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -36.557 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: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -586.107544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.107544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.907544 (E_RNA) where: Base-Base interactions energy: -330.771 where: short stacking energy: -145.609 Base-Backbone interact. energy: -0.936 local terms energy: -175.199835 where: bonds (distance) C4'-P energy: -54.346 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -19.783 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: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -501.244453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.244453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.044453 (E_RNA) where: Base-Base interactions energy: -246.963 where: short stacking energy: -120.118 Base-Backbone interact. energy: -0.220 local terms energy: -174.861246 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -16.728 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: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -472.019474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.019474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.419474 (E_RNA) where: Base-Base interactions energy: -244.332 where: short stacking energy: -106.910 Base-Backbone interact. energy: -0.892 local terms energy: -151.194899 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -13.975 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: 21 Temperature: 0.900000 Total energy: -906.853682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.853682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.653682 (E_RNA) where: Base-Base interactions energy: -527.986 where: short stacking energy: -244.883 Base-Backbone interact. energy: -1.306 local terms energy: -262.361622 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -60.285 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: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -866.485351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.485351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.885351 (E_RNA) where: Base-Base interactions energy: -518.002 where: short stacking energy: -231.388 Base-Backbone interact. energy: -2.404 local terms energy: -252.479519 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -51.489 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: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -891.443648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.443648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.443648 (E_RNA) where: Base-Base interactions energy: -546.605 where: short stacking energy: -240.582 Base-Backbone interact. energy: -0.615 local terms energy: -245.223887 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -58.181 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: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -881.567564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.567564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.167564 (E_RNA) where: Base-Base interactions energy: -518.885 where: short stacking energy: -229.904 Base-Backbone interact. energy: -1.189 local terms energy: -239.093545 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -57.904 flat angles C4'-P-C4' energy: -57.844 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -53.296 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: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -853.663069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.663069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.463069 (E_RNA) where: Base-Base interactions energy: -511.501 where: short stacking energy: -227.273 Base-Backbone interact. energy: -3.596 local terms energy: -232.366748 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -51.832 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: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -663.599437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.599437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.999437 (E_RNA) where: Base-Base interactions energy: -374.518 where: short stacking energy: -173.423 Base-Backbone interact. energy: 1.109 local terms energy: -214.590802 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -37.917 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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -658.793309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.793309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.593309 (E_RNA) where: Base-Base interactions energy: -383.458 where: short stacking energy: -155.899 Base-Backbone interact. energy: -2.193 local terms energy: -202.941914 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -30.841 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: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -629.635225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.635225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.435225 (E_RNA) where: Base-Base interactions energy: -332.587 where: short stacking energy: -152.087 Base-Backbone interact. energy: -1.198 local terms energy: -216.650554 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -25.492 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: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -521.102662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.102662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.902662 (E_RNA) where: Base-Base interactions energy: -267.234 where: short stacking energy: -136.794 Base-Backbone interact. energy: -1.949 local terms energy: -181.719699 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -17.113 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: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -541.922856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.922856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.922856 (E_RNA) where: Base-Base interactions energy: -289.438 where: short stacking energy: -129.931 Base-Backbone interact. energy: -0.432 local terms energy: -171.052142 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -13.495 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: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -891.351348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.351348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.751348 (E_RNA) where: Base-Base interactions energy: -523.839 where: short stacking energy: -244.356 Base-Backbone interact. energy: -0.544 local terms energy: -273.368934 where: bonds (distance) C4'-P energy: -56.522 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -61.022 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: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -892.276037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.276037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.076037 (E_RNA) where: Base-Base interactions energy: -514.694 where: short stacking energy: -256.333 Base-Backbone interact. energy: -1.201 local terms energy: -261.180609 where: bonds (distance) C4'-P energy: -50.402 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -61.144 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: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -880.336762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.336762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.136762 (E_RNA) where: Base-Base interactions energy: -541.899 where: short stacking energy: -227.353 Base-Backbone interact. energy: 0.602 local terms energy: -241.839332 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -47.222 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: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -895.286405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.286405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.886405 (E_RNA) where: Base-Base interactions energy: -519.176 where: short stacking energy: -234.524 Base-Backbone interact. energy: -1.766 local terms energy: -251.944518 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -57.000 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: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -823.263674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.263674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.263674 (E_RNA) where: Base-Base interactions energy: -482.336 where: short stacking energy: -213.867 Base-Backbone interact. energy: -3.194 local terms energy: -229.732918 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -56.456 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: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -688.597530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.597530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.797530 (E_RNA) where: Base-Base interactions energy: -400.846 where: short stacking energy: -174.758 Base-Backbone interact. energy: -2.599 local terms energy: -211.352222 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -35.677 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: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -666.016635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.016635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.816635 (E_RNA) where: Base-Base interactions energy: -364.925 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.902 local terms energy: -202.990574 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -61.921 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -25.546 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: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -621.063877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.063877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.663877 (E_RNA) where: Base-Base interactions energy: -360.908 where: short stacking energy: -153.315 Base-Backbone interact. energy: -1.854 local terms energy: -189.901114 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -25.235 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: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -559.656045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.656045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.256045 (E_RNA) where: Base-Base interactions energy: -283.383 where: short stacking energy: -139.908 Base-Backbone interact. energy: -0.318 local terms energy: -189.554215 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -26.454 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: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -472.871448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.871448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.871448 (E_RNA) where: Base-Base interactions energy: -232.946 where: short stacking energy: -100.804 Base-Backbone interact. energy: -0.604 local terms energy: -167.321897 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -9.447 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: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -900.204772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.204772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.804772 (E_RNA) where: Base-Base interactions energy: -524.667 where: short stacking energy: -258.376 Base-Backbone interact. energy: -2.581 local terms energy: -268.556129 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -64.472 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -62.096 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: 23 Temperature: 0.950000 Total energy: -907.133904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.133904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.533904 (E_RNA) where: Base-Base interactions energy: -541.662 where: short stacking energy: -223.164 Base-Backbone interact. energy: -0.105 local terms energy: -262.766814 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -55.649 flat angles C4'-P-C4' energy: -61.105 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -52.284 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: 23 Temperature: 1.000000 Total energy: -880.086773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.086773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.286773 (E_RNA) where: Base-Base interactions energy: -503.928 where: short stacking energy: -231.268 Base-Backbone interact. energy: 0.601 local terms energy: -257.960064 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -57.525 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -62.930 Dist. restrs. and SS energy: -118.800 (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: 23 Temperature: 1.050000 Total energy: -909.723016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.723016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.523016 (E_RNA) where: Base-Base interactions energy: -524.172 where: short stacking energy: -240.670 Base-Backbone interact. energy: -1.619 local terms energy: -259.732076 where: bonds (distance) C4'-P energy: -56.132 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -63.354 Dist. restrs. and SS energy: -124.200 (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: 23 Temperature: 1.100000 Total energy: -841.465521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.465521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.665521 (E_RNA) where: Base-Base interactions energy: -511.845 where: short stacking energy: -209.438 Base-Backbone interact. energy: -3.128 local terms energy: -216.691856 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -47.208 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: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -762.645985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.645985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.245985 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -180.964 Base-Backbone interact. energy: -0.804 local terms energy: -212.458811 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -40.205 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: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -635.983036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.983036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983036 (E_RNA) where: Base-Base interactions energy: -356.846 where: short stacking energy: -163.842 Base-Backbone interact. energy: -2.393 local terms energy: -204.744582 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -43.985 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: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -614.026190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.026190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.826190 (E_RNA) where: Base-Base interactions energy: -361.663 where: short stacking energy: -151.795 Base-Backbone interact. energy: -1.798 local terms energy: -189.365533 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -21.689 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: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -593.472236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.472236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.072236 (E_RNA) where: Base-Base interactions energy: -324.209 where: short stacking energy: -146.348 Base-Backbone interact. energy: -0.723 local terms energy: -182.139420 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -14.538 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: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -567.294734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.294734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.494734 (E_RNA) where: Base-Base interactions energy: -311.306 where: short stacking energy: -154.235 Base-Backbone interact. energy: 0.410 local terms energy: -173.598731 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -26.655 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: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -915.283118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.283118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.683118 (E_RNA) where: Base-Base interactions energy: -539.355 where: short stacking energy: -265.109 Base-Backbone interact. energy: 0.119 local terms energy: -273.447163 where: bonds (distance) C4'-P energy: -54.672 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -63.598 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: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -920.931781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.931781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.131781 (E_RNA) where: Base-Base interactions energy: -559.256 where: short stacking energy: -260.917 Base-Backbone interact. energy: -1.301 local terms energy: -259.575087 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -62.594 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: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -919.282642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.282642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.282642 (E_RNA) where: Base-Base interactions energy: -546.170 where: short stacking energy: -234.341 Base-Backbone interact. energy: -0.961 local terms energy: -246.151202 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -57.978 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -888.574562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.574562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.174562 (E_RNA) where: Base-Base interactions energy: -499.683 where: short stacking energy: -238.893 Base-Backbone interact. energy: -0.280 local terms energy: -266.211887 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -58.571 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: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -816.064130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.064130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.264130 (E_RNA) where: Base-Base interactions energy: -463.017 where: short stacking energy: -205.957 Base-Backbone interact. energy: -2.765 local terms energy: -240.481450 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -46.781 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: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -798.890864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.890864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.290864 (E_RNA) where: Base-Base interactions energy: -459.027 where: short stacking energy: -199.807 Base-Backbone interact. energy: -1.201 local terms energy: -218.063130 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -43.105 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: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -709.874551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.874551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.074551 (E_RNA) where: Base-Base interactions energy: -421.322 where: short stacking energy: -197.380 Base-Backbone interact. energy: -0.347 local terms energy: -205.405908 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -41.871 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: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -603.201877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.201877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.201877 (E_RNA) where: Base-Base interactions energy: -349.653 where: short stacking energy: -163.968 Base-Backbone interact. energy: -2.136 local terms energy: -179.413236 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -23.391 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: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -671.855539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.855539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.055539 (E_RNA) where: Base-Base interactions energy: -368.525 where: short stacking energy: -148.980 Base-Backbone interact. energy: -0.042 local terms energy: -202.488563 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -29.934 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: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -575.196831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.196831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.196831 (E_RNA) where: Base-Base interactions energy: -312.297 where: short stacking energy: -142.521 Base-Backbone interact. energy: 0.979 local terms energy: -182.878647 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -21.350 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: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -915.422904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.422904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.422904 (E_RNA) where: Base-Base interactions energy: -542.082 where: short stacking energy: -246.681 Base-Backbone interact. energy: -3.223 local terms energy: -262.117871 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -61.377 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: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -944.169698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.169698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.969698 (E_RNA) where: Base-Base interactions energy: -548.716 where: short stacking energy: -264.125 Base-Backbone interact. energy: 1.816 local terms energy: -273.069890 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -58.125 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -60.934 Dist. restrs. and SS energy: -124.200 (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: 25 Temperature: 1.000000 Total energy: -905.036776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.036776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.636776 (E_RNA) where: Base-Base interactions energy: -543.909 where: short stacking energy: -252.167 Base-Backbone interact. energy: -1.157 local terms energy: -264.571217 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -60.695 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: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -892.497618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.497618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.097618 (E_RNA) where: Base-Base interactions energy: -511.242 where: short stacking energy: -227.970 Base-Backbone interact. energy: -2.835 local terms energy: -256.021191 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -36.494 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: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -816.475648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.475648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.675648 (E_RNA) where: Base-Base interactions energy: -477.855 where: short stacking energy: -222.675 Base-Backbone interact. energy: 0.009 local terms energy: -228.829436 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -49.303 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: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -807.827791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.827791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.427791 (E_RNA) where: Base-Base interactions energy: -476.058 where: short stacking energy: -192.485 Base-Backbone interact. energy: -1.142 local terms energy: -208.227827 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -63.289 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -36.885 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: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -725.935587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.935587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.135587 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -190.376 Base-Backbone interact. energy: -1.689 local terms energy: -213.831797 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -42.172 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: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -689.089778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.089778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.689778 (E_RNA) where: Base-Base interactions energy: -391.736 where: short stacking energy: -182.194 Base-Backbone interact. energy: 5.894 local terms energy: -207.847649 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -40.650 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: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -619.694025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.694025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.294025 (E_RNA) where: Base-Base interactions energy: -349.086 where: short stacking energy: -160.781 Base-Backbone interact. energy: -2.052 local terms energy: -191.156160 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -21.611 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: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -582.064730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.464730 (E_RNA) where: Base-Base interactions energy: -313.166 where: short stacking energy: -154.597 Base-Backbone interact. energy: -1.192 local terms energy: -183.107232 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -30.021 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: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -950.066342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.066342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.666342 (E_RNA) where: Base-Base interactions energy: -547.577 where: short stacking energy: -254.641 Base-Backbone interact. energy: -1.381 local terms energy: -278.708388 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -58.518 flat angles C4'-P-C4' energy: -66.555 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -64.930 Dist. restrs. and SS energy: -122.400 (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: 26 Temperature: 0.950000 Total energy: -893.755420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.755420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.955420 (E_RNA) where: Base-Base interactions energy: -527.228 where: short stacking energy: -238.151 Base-Backbone interact. energy: 1.585 local terms energy: -267.311558 where: bonds (distance) C4'-P energy: -60.843 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -62.625 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: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -921.426333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.426333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.626333 (E_RNA) where: Base-Base interactions energy: -553.961 where: short stacking energy: -238.095 Base-Backbone interact. energy: 0.774 local terms energy: -267.439746 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -60.986 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: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -902.682341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.682341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.682341 (E_RNA) where: Base-Base interactions energy: -523.158 where: short stacking energy: -244.545 Base-Backbone interact. energy: -0.479 local terms energy: -253.045307 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -61.906 Dist. restrs. and SS energy: -126.000 (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: 26 Temperature: 1.100000 Total energy: -843.413939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.413939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.413939 (E_RNA) where: Base-Base interactions energy: -495.144 where: short stacking energy: -227.322 Base-Backbone interact. energy: -0.244 local terms energy: -240.025961 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -58.031 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: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -795.735137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.735137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.135137 (E_RNA) where: Base-Base interactions energy: -462.453 where: short stacking energy: -187.941 Base-Backbone interact. energy: -0.879 local terms energy: -211.803355 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -35.671 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: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -796.164710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.164710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.364710 (E_RNA) where: Base-Base interactions energy: -464.311 where: short stacking energy: -187.337 Base-Backbone interact. energy: 0.362 local terms energy: -222.415975 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -56.774 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: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -713.019383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.019383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.619383 (E_RNA) where: Base-Base interactions energy: -388.212 where: short stacking energy: -175.007 Base-Backbone interact. energy: -0.491 local terms energy: -201.916334 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: -122.400 (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: 26 Temperature: 1.300000 Total energy: -604.613079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.613079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.813079 (E_RNA) where: Base-Base interactions energy: -324.483 where: short stacking energy: -151.494 Base-Backbone interact. energy: 0.419 local terms energy: -197.749877 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -24.375 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: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -557.939333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.939333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.739333 (E_RNA) where: Base-Base interactions energy: -283.616 where: short stacking energy: -137.401 Base-Backbone interact. energy: -0.957 local terms energy: -185.166253 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -23.948 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: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -959.088617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.088617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.688617 (E_RNA) where: Base-Base interactions energy: -585.117 where: short stacking energy: -244.445 Base-Backbone interact. energy: -2.377 local terms energy: -249.194552 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -57.586 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: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -967.723087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.723087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.723087 (E_RNA) where: Base-Base interactions energy: -598.920 where: short stacking energy: -246.335 Base-Backbone interact. energy: -1.740 local terms energy: -259.062651 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -57.918 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -64.478 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: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -854.146581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.146581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.146581 (E_RNA) where: Base-Base interactions energy: -508.711 where: short stacking energy: -226.424 Base-Backbone interact. energy: -3.589 local terms energy: -242.846921 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -55.054 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: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -908.825380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.825380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.225380 (E_RNA) where: Base-Base interactions energy: -515.325 where: short stacking energy: -243.576 Base-Backbone interact. energy: -2.009 local terms energy: -261.890669 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -63.117 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: -129.600 (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: 27 Temperature: 1.100000 Total energy: -856.086065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.086065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.086065 (E_RNA) where: Base-Base interactions energy: -524.815 where: short stacking energy: -227.555 Base-Backbone interact. energy: -0.896 local terms energy: -222.375646 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -55.893 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: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -841.860943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.860943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.660943 (E_RNA) where: Base-Base interactions energy: -505.393 where: short stacking energy: -206.749 Base-Backbone interact. energy: 2.620 local terms energy: -223.887109 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -53.507 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: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -745.427466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.427466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.027466 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -189.664 Base-Backbone interact. energy: -0.400 local terms energy: -210.924023 where: bonds (distance) C4'-P energy: -56.823 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: -122.400 (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: 27 Temperature: 1.250000 Total energy: -706.728316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.728316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.528316 (E_RNA) where: Base-Base interactions energy: -385.275 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.823 local terms energy: -187.430462 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: -133.200 (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: 27 Temperature: 1.300000 Total energy: -669.677498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.677498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.277498 (E_RNA) where: Base-Base interactions energy: -366.835 where: short stacking energy: -154.639 Base-Backbone interact. energy: 0.366 local terms energy: -198.808308 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -39.578 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: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -596.997177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.997177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.597177 (E_RNA) where: Base-Base interactions energy: -322.069 where: short stacking energy: -145.655 Base-Backbone interact. energy: 0.244 local terms energy: -179.771881 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -24.203 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: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -992.387902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.387902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.387902 (E_RNA) where: Base-Base interactions energy: -613.737 where: short stacking energy: -263.776 Base-Backbone interact. energy: -1.465 local terms energy: -269.185363 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -67.803 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: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -958.260852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.260852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.860852 (E_RNA) where: Base-Base interactions energy: -563.779 where: short stacking energy: -235.685 Base-Backbone interact. energy: -2.611 local terms energy: -269.470622 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -58.173 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: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -930.286803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.286803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.686803 (E_RNA) where: Base-Base interactions energy: -540.256 where: short stacking energy: -236.252 Base-Backbone interact. energy: -0.319 local terms energy: -260.111380 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -55.695 Dist. restrs. and SS energy: -129.600 (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: 28 Temperature: 1.050000 Total energy: -835.261750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.261750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.661750 (E_RNA) where: Base-Base interactions energy: -496.741 where: short stacking energy: -212.335 Base-Backbone interact. energy: -0.761 local terms energy: -235.159593 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -49.393 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: 28 Temperature: 1.100000 Total energy: -870.419053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.419053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.219053 (E_RNA) where: Base-Base interactions energy: -518.240 where: short stacking energy: -221.607 Base-Backbone interact. energy: -2.084 local terms energy: -243.895296 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -44.852 tors. eta vs tors. theta energy: -53.641 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: 28 Temperature: 1.150000 Total energy: -857.387664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.387664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.387664 (E_RNA) where: Base-Base interactions energy: -515.781 where: short stacking energy: -213.467 Base-Backbone interact. energy: -1.797 local terms energy: -222.810453 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -51.842 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: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -795.492476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.492476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.292476 (E_RNA) where: Base-Base interactions energy: -449.379 where: short stacking energy: -198.310 Base-Backbone interact. energy: -2.800 local terms energy: -201.113435 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -736.469718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.469718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.469718 (E_RNA) where: Base-Base interactions energy: -408.458 where: short stacking energy: -189.069 Base-Backbone interact. energy: -1.297 local terms energy: -209.714346 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: -117.000 (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: 28 Temperature: 1.300000 Total energy: -608.579401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.579401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.779401 (E_RNA) where: Base-Base interactions energy: -321.173 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.303 local terms energy: -195.303258 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -30.651 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: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -625.548967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.548967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.548967 (E_RNA) where: Base-Base interactions energy: -346.791 where: short stacking energy: -133.601 Base-Backbone interact. energy: -0.842 local terms energy: -178.916016 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -17.224 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: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -990.912321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.912321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.712321 (E_RNA) where: Base-Base interactions energy: -603.241 where: short stacking energy: -258.838 Base-Backbone interact. energy: -0.454 local terms energy: -281.017879 where: bonds (distance) C4'-P energy: -56.570 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -65.748 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -65.938 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: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -969.020622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.020622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.820622 (E_RNA) where: Base-Base interactions energy: -572.117 where: short stacking energy: -227.787 Base-Backbone interact. energy: -2.950 local terms energy: -269.752995 where: bonds (distance) C4'-P energy: -54.177 bonds (distance) P-C4' energy: -60.864 flat angles C4'-P-C4' energy: -62.714 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: -124.200 (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: 29 Temperature: 1.000000 Total energy: -960.850275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.850275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.250275 (E_RNA) where: Base-Base interactions energy: -571.754 where: short stacking energy: -258.603 Base-Backbone interact. energy: -1.567 local terms energy: -257.929081 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -43.654 tors. eta vs tors. theta energy: -61.207 Dist. restrs. and SS energy: -129.600 (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: 29 Temperature: 1.050000 Total energy: -883.733174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.733174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.333174 (E_RNA) where: Base-Base interactions energy: -533.210 where: short stacking energy: -226.640 Base-Backbone interact. energy: -2.030 local terms energy: -244.093394 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -50.438 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: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -812.240294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.240294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.840294 (E_RNA) where: Base-Base interactions energy: -469.396 where: short stacking energy: -224.124 Base-Backbone interact. energy: 0.032 local terms energy: -247.476432 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -54.175 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -49.734 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: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -822.321726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.321726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.721726 (E_RNA) where: Base-Base interactions energy: -473.170 where: short stacking energy: -193.985 Base-Backbone interact. energy: -0.463 local terms energy: -210.088049 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: -138.600 (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: 29 Temperature: 1.200000 Total energy: -815.451911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.451911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.851911 (E_RNA) where: Base-Base interactions energy: -467.005 where: short stacking energy: -189.408 Base-Backbone interact. energy: -1.439 local terms energy: -217.408719 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: -129.600 (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: 29 Temperature: 1.250000 Total energy: -764.620652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.620652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.220652 (E_RNA) where: Base-Base interactions energy: -423.420 where: short stacking energy: -186.577 Base-Backbone interact. energy: -0.596 local terms energy: -218.203737 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -35.323 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: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -626.856095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.856095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.256095 (E_RNA) where: Base-Base interactions energy: -333.894 where: short stacking energy: -154.824 Base-Backbone interact. energy: -3.458 local terms energy: -195.903736 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -54.942 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -27.512 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: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -643.959656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.959656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159656 (E_RNA) where: Base-Base interactions energy: -372.370 where: short stacking energy: -140.952 Base-Backbone interact. energy: 0.627 local terms energy: -171.416405 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -23.122 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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -990.279727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.279727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.079727 (E_RNA) where: Base-Base interactions energy: -620.238 where: short stacking energy: -267.692 Base-Backbone interact. energy: -0.865 local terms energy: -262.976177 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -65.224 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: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -964.513072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.513072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.313072 (E_RNA) where: Base-Base interactions energy: -566.475 where: short stacking energy: -236.101 Base-Backbone interact. energy: -2.360 local terms energy: -271.478237 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -64.119 Dist. restrs. and SS energy: -124.200 (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: 30 Temperature: 1.000000 Total energy: -963.608092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.608092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.008092 (E_RNA) where: Base-Base interactions energy: -561.216 where: short stacking energy: -269.538 Base-Backbone interact. energy: -1.185 local terms energy: -271.607055 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -58.681 flat angles C4'-P-C4' energy: -68.517 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -62.713 Dist. restrs. and SS energy: -129.600 (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: 30 Temperature: 1.050000 Total energy: -885.230835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.230835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.230835 (E_RNA) where: Base-Base interactions energy: -528.229 where: short stacking energy: -238.141 Base-Backbone interact. energy: -0.700 local terms energy: -248.301669 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -48.917 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: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -860.729670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.729670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.729670 (E_RNA) where: Base-Base interactions energy: -493.740 where: short stacking energy: -215.043 Base-Backbone interact. energy: 0.220 local terms energy: -223.209213 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: -144.000 (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: 30 Temperature: 1.150000 Total energy: -763.812149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.812149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.412149 (E_RNA) where: Base-Base interactions energy: -449.239 where: short stacking energy: -187.365 Base-Backbone interact. energy: -2.501 local terms energy: -216.672024 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -41.773 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: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -826.648860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.648860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.848860 (E_RNA) where: Base-Base interactions energy: -453.035 where: short stacking energy: -202.409 Base-Backbone interact. energy: 2.067 local terms energy: -247.881104 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -55.146 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -753.404625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.404625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.804625 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -161.362 Base-Backbone interact. energy: -1.056 local terms energy: -224.373727 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -35.503 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: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -642.864762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.864762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.664762 (E_RNA) where: Base-Base interactions energy: -343.316 where: short stacking energy: -135.764 Base-Backbone interact. energy: 2.831 local terms energy: -205.179990 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -26.616 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: 30 Temperature: 1.350000 Total energy: -608.569498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.569498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.969498 (E_RNA) where: Base-Base interactions energy: -333.117 where: short stacking energy: -144.571 Base-Backbone interact. energy: -3.727 local terms energy: -178.125457 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -20.735 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: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -987.029724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.029724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.029724 (E_RNA) where: Base-Base interactions energy: -612.013 where: short stacking energy: -276.457 Base-Backbone interact. energy: -2.041 local terms energy: -264.976154 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -70.184 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: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -961.465023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.465023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.065023 (E_RNA) where: Base-Base interactions energy: -574.317 where: short stacking energy: -234.544 Base-Backbone interact. energy: -2.352 local terms energy: -262.395967 where: bonds (distance) C4'-P energy: -59.113 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -57.289 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: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -931.151620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.151620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.551620 (E_RNA) where: Base-Base interactions energy: -533.612 where: short stacking energy: -227.753 Base-Backbone interact. energy: -1.434 local terms energy: -266.506062 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -59.981 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -63.325 Dist. restrs. and SS energy: -129.600 (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: 31 Temperature: 1.050000 Total energy: -938.077918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.077918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.077918 (E_RNA) where: Base-Base interactions energy: -547.569 where: short stacking energy: -242.255 Base-Backbone interact. energy: -0.493 local terms energy: -246.015440 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -56.257 Dist. restrs. and SS energy: -144.000 (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: 31 Temperature: 1.100000 Total energy: -835.339480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.339480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.339480 (E_RNA) where: Base-Base interactions energy: -495.240 where: short stacking energy: -202.801 Base-Backbone interact. energy: -2.185 local terms energy: -229.915174 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -45.689 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: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -836.467145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.467145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.467145 (E_RNA) where: Base-Base interactions energy: -484.055 where: short stacking energy: -210.878 Base-Backbone interact. energy: -0.970 local terms energy: -216.441849 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: -135.000 (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: 31 Temperature: 1.200000 Total energy: -734.749624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.749624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.949624 (E_RNA) where: Base-Base interactions energy: -437.943 where: short stacking energy: -176.982 Base-Backbone interact. energy: -0.456 local terms energy: -195.550136 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -44.116 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: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -744.238693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.238693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.838693 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -185.882 Base-Backbone interact. energy: 1.693 local terms energy: -188.298456 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -40.010 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: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -670.814369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.814369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.814369 (E_RNA) where: Base-Base interactions energy: -355.389 where: short stacking energy: -158.818 Base-Backbone interact. energy: 0.684 local terms energy: -208.109078 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -35.529 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: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -675.071998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.071998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.271998 (E_RNA) where: Base-Base interactions energy: -383.190 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.777 local terms energy: -190.304363 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -37.380 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: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -995.721845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.721845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.321845 (E_RNA) where: Base-Base interactions energy: -590.943 where: short stacking energy: -244.012 Base-Backbone interact. energy: -2.790 local terms energy: -279.588942 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -62.359 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -62.408 Dist. restrs. and SS energy: -122.400 (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: 32 Temperature: 0.950000 Total energy: -955.058817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.058817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.858817 (E_RNA) where: Base-Base interactions energy: -580.022 where: short stacking energy: -270.915 Base-Backbone interact. energy: -2.364 local terms energy: -266.473290 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -54.003 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -67.888 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: 32 Temperature: 1.000000 Total energy: -950.486693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.486693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.486693 (E_RNA) where: Base-Base interactions energy: -560.763 where: short stacking energy: -241.831 Base-Backbone interact. energy: 1.826 local terms energy: -247.549479 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -62.579 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -935.638310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.638310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.638310 (E_RNA) where: Base-Base interactions energy: -542.856 where: short stacking energy: -252.256 Base-Backbone interact. energy: -0.513 local terms energy: -266.269904 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -63.528 Dist. restrs. and SS energy: -126.000 (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: 32 Temperature: 1.100000 Total energy: -906.512819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.512819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.512819 (E_RNA) where: Base-Base interactions energy: -535.105 where: short stacking energy: -231.481 Base-Backbone interact. energy: -2.208 local terms energy: -234.199601 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: -135.000 (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: 32 Temperature: 1.150000 Total energy: -853.250154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.250154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.250154 (E_RNA) where: Base-Base interactions energy: -509.062 where: short stacking energy: -214.007 Base-Backbone interact. energy: -1.401 local terms energy: -234.786929 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -54.398 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: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -772.309259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.309259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.509259 (E_RNA) where: Base-Base interactions energy: -426.092 where: short stacking energy: -183.106 Base-Backbone interact. energy: -0.241 local terms energy: -227.176738 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -38.615 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: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -740.917122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.917122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.117122 (E_RNA) where: Base-Base interactions energy: -440.423 where: short stacking energy: -184.116 Base-Backbone interact. energy: 3.830 local terms energy: -203.524085 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -39.097 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: 32 Temperature: 1.300000 Total energy: -717.976929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.976929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.776929 (E_RNA) where: Base-Base interactions energy: -393.945 where: short stacking energy: -179.138 Base-Backbone interact. energy: 1.020 local terms energy: -218.852267 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -43.884 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: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -661.482304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.482304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.082304 (E_RNA) where: Base-Base interactions energy: -365.782 where: short stacking energy: -167.685 Base-Backbone interact. energy: 5.979 local terms energy: -197.279771 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -33.179 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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -996.910515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.910515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.510515 (E_RNA) where: Base-Base interactions energy: -596.714 where: short stacking energy: -249.782 Base-Backbone interact. energy: 0.223 local terms energy: -278.019555 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -56.246 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -62.755 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: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -950.916810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.916810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.716810 (E_RNA) where: Base-Base interactions energy: -571.063 where: short stacking energy: -264.572 Base-Backbone interact. energy: -1.945 local terms energy: -271.709496 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -47.762 tors. eta vs tors. theta energy: -61.703 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: 33 Temperature: 1.000000 Total energy: -928.597214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.597214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.397214 (E_RNA) where: Base-Base interactions energy: -535.992 where: short stacking energy: -228.251 Base-Backbone interact. energy: -0.771 local terms energy: -249.633571 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: -142.200 (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: 33 Temperature: 1.050000 Total energy: -939.849866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.849866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.849866 (E_RNA) where: Base-Base interactions energy: -541.235 where: short stacking energy: -234.012 Base-Backbone interact. energy: -1.237 local terms energy: -253.378492 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -60.251 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -61.436 Dist. restrs. and SS energy: -144.000 (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: 33 Temperature: 1.100000 Total energy: -874.621870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.621870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.621870 (E_RNA) where: Base-Base interactions energy: -485.835 where: short stacking energy: -220.323 Base-Backbone interact. energy: -2.342 local terms energy: -251.444570 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: -135.000 (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: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -832.611519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.611519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.011519 (E_RNA) where: Base-Base interactions energy: -466.465 where: short stacking energy: -215.092 Base-Backbone interact. energy: -1.751 local terms energy: -243.795337 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -55.791 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -47.596 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: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -813.403227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.403227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.403227 (E_RNA) where: Base-Base interactions energy: -482.367 where: short stacking energy: -200.138 Base-Backbone interact. energy: -1.499 local terms energy: -221.536901 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -50.102 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: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -675.670023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.670023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.670023 (E_RNA) where: Base-Base interactions energy: -357.027 where: short stacking energy: -155.235 Base-Backbone interact. energy: -1.060 local terms energy: -200.583044 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: -117.000 (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: 33 Temperature: 1.300000 Total energy: -670.958117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.958117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958117 (E_RNA) where: Base-Base interactions energy: -377.333 where: short stacking energy: -151.391 Base-Backbone interact. energy: -3.295 local terms energy: -200.330329 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -27.224 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: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -680.213153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.213153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.413153 (E_RNA) where: Base-Base interactions energy: -377.163 where: short stacking energy: -156.646 Base-Backbone interact. energy: -2.286 local terms energy: -190.964416 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -32.774 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: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1002.426443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.426443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.826443 (E_RNA) where: Base-Base interactions energy: -622.943 where: short stacking energy: -266.391 Base-Backbone interact. energy: -2.325 local terms energy: -256.558182 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -58.789 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -61.143 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: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -986.677267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.677267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.677267 (E_RNA) where: Base-Base interactions energy: -595.681 where: short stacking energy: -264.254 Base-Backbone interact. energy: -1.820 local terms energy: -281.176767 where: bonds (distance) C4'-P energy: -58.024 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -69.132 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: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -942.927883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.927883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.727883 (E_RNA) where: Base-Base interactions energy: -528.547 where: short stacking energy: -253.953 Base-Backbone interact. energy: 0.659 local terms energy: -272.839448 where: bonds (distance) C4'-P energy: -58.000 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -68.279 Dist. restrs. and SS energy: -142.200 (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: 34 Temperature: 1.050000 Total energy: -904.529447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.529447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.929447 (E_RNA) where: Base-Base interactions energy: -543.890 where: short stacking energy: -219.091 Base-Backbone interact. energy: -1.977 local terms energy: -220.062941 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: -138.600 (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: 34 Temperature: 1.100000 Total energy: -892.523858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.523858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.323858 (E_RNA) where: Base-Base interactions energy: -510.514 where: short stacking energy: -232.065 Base-Backbone interact. energy: -1.797 local terms energy: -247.012811 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -60.256 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -59.506 Dist. restrs. and SS energy: -133.200 (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: 34 Temperature: 1.150000 Total energy: -875.553088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.553088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.953088 (E_RNA) where: Base-Base interactions energy: -507.108 where: short stacking energy: -230.645 Base-Backbone interact. energy: -2.199 local terms energy: -245.646138 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -57.119 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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -764.879615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.879615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.479615 (E_RNA) where: Base-Base interactions energy: -450.611 where: short stacking energy: -192.658 Base-Backbone interact. energy: 4.176 local terms energy: -214.044307 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -36.960 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: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -741.868441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.868441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.068441 (E_RNA) where: Base-Base interactions energy: -414.470 where: short stacking energy: -173.186 Base-Backbone interact. energy: -1.324 local terms energy: -207.274823 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -38.948 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: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -685.478451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.478451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.678451 (E_RNA) where: Base-Base interactions energy: -380.338 where: short stacking energy: -166.805 Base-Backbone interact. energy: -1.163 local terms energy: -194.177569 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -42.079 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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -685.451900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.451900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451900 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.068 local terms energy: -182.099418 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -22.208 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: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -995.578492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.578492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.778492 (E_RNA) where: Base-Base interactions energy: -611.432 where: short stacking energy: -251.788 Base-Backbone interact. energy: -2.219 local terms energy: -263.127837 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -62.770 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: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -978.956667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.956667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.756667 (E_RNA) where: Base-Base interactions energy: -591.260 where: short stacking energy: -266.096 Base-Backbone interact. energy: -1.200 local terms energy: -280.297479 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -60.444 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -64.372 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: 35 Temperature: 1.000000 Total energy: -953.755973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.755973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.555973 (E_RNA) where: Base-Base interactions energy: -556.001 where: short stacking energy: -246.420 Base-Backbone interact. energy: -2.537 local terms energy: -253.017986 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -64.428 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -946.491787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.491787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.491787 (E_RNA) where: Base-Base interactions energy: -563.424 where: short stacking energy: -262.138 Base-Backbone interact. energy: 0.041 local terms energy: -239.109229 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -66.829 Dist. restrs. and SS energy: -144.000 (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: 35 Temperature: 1.100000 Total energy: -933.629380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.629380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.629380 (E_RNA) where: Base-Base interactions energy: -534.947 where: short stacking energy: -235.062 Base-Backbone interact. energy: 0.124 local terms energy: -254.806814 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -57.758 flat angles C4'-P-C4' energy: -59.541 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -885.663071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.663071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.063071 (E_RNA) where: Base-Base interactions energy: -506.937 where: short stacking energy: -237.004 Base-Backbone interact. energy: -0.053 local terms energy: -258.072824 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -70.484 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: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -766.445781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.445781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.245781 (E_RNA) where: Base-Base interactions energy: -444.121 where: short stacking energy: -201.114 Base-Backbone interact. energy: 5.402 local terms energy: -221.527000 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -42.787 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: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -718.345172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.345172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.745172 (E_RNA) where: Base-Base interactions energy: -401.845 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.267 local terms energy: -204.633551 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -34.315 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: 35 Temperature: 1.300000 Total energy: -687.986753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.986753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.386753 (E_RNA) where: Base-Base interactions energy: -392.957 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.498 local terms energy: -182.931637 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -34.195 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: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -605.368946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.368946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.968946 (E_RNA) where: Base-Base interactions energy: -331.584 where: short stacking energy: -121.474 Base-Backbone interact. energy: -1.342 local terms energy: -177.043105 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -17.368 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: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1012.614745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.614745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.214745 (E_RNA) where: Base-Base interactions energy: -618.726 where: short stacking energy: -261.596 Base-Backbone interact. energy: 0.828 local terms energy: -272.316945 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -67.184 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: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -976.213502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.213502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.213502 (E_RNA) where: Base-Base interactions energy: -593.164 where: short stacking energy: -273.491 Base-Backbone interact. energy: 0.757 local terms energy: -275.806086 where: bonds (distance) C4'-P energy: -56.366 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -74.288 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: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -970.875459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.875459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.675459 (E_RNA) where: Base-Base interactions energy: -572.726 where: short stacking energy: -249.845 Base-Backbone interact. energy: -4.713 local terms energy: -251.235818 where: bonds (distance) C4'-P energy: -52.233 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -65.686 Dist. restrs. and SS energy: -142.200 (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: 36 Temperature: 1.050000 Total energy: -946.161268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.161268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.161268 (E_RNA) where: Base-Base interactions energy: -551.173 where: short stacking energy: -232.319 Base-Backbone interact. energy: -1.166 local terms energy: -249.822126 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -54.975 Dist. restrs. and SS energy: -144.000 (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: 36 Temperature: 1.100000 Total energy: -932.103333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.103333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.903333 (E_RNA) where: Base-Base interactions energy: -546.110 where: short stacking energy: -245.076 Base-Backbone interact. energy: 2.753 local terms energy: -246.546340 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -61.731 Dist. restrs. and SS energy: -142.200 (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: 36 Temperature: 1.150000 Total energy: -892.218595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.218595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.818595 (E_RNA) where: Base-Base interactions energy: -530.269 where: short stacking energy: -240.969 Base-Backbone interact. energy: -0.546 local terms energy: -239.003891 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -66.060 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: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -782.426478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.426478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.026478 (E_RNA) where: Base-Base interactions energy: -442.662 where: short stacking energy: -183.714 Base-Backbone interact. energy: -0.249 local terms energy: -235.115561 where: bonds (distance) C4'-P energy: -58.463 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -51.749 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: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -783.655651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.655651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.055651 (E_RNA) where: Base-Base interactions energy: -453.193 where: short stacking energy: -194.488 Base-Backbone interact. energy: -1.527 local terms energy: -208.335847 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -46.041 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: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -690.380477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.380477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980477 (E_RNA) where: Base-Base interactions energy: -375.551 where: short stacking energy: -162.635 Base-Backbone interact. energy: 1.641 local terms energy: -203.070618 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -29.214 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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -615.313033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.313033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.313033 (E_RNA) where: Base-Base interactions energy: -322.360 where: short stacking energy: -146.997 Base-Backbone interact. energy: 0.392 local terms energy: -194.344310 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -21.166 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: 37 Temperature: 0.900000 Total energy: -1017.155423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.155423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.755423 (E_RNA) where: Base-Base interactions energy: -625.084 where: short stacking energy: -273.872 Base-Backbone interact. energy: -0.942 local terms energy: -268.729726 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -65.964 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -960.218445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.218445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.218445 (E_RNA) where: Base-Base interactions energy: -591.765 where: short stacking energy: -276.805 Base-Backbone interact. energy: 4.209 local terms energy: -264.662362 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -64.007 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -70.003 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: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -994.497418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.497418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.297418 (E_RNA) where: Base-Base interactions energy: -581.184 where: short stacking energy: -264.719 Base-Backbone interact. energy: 0.444 local terms energy: -271.557499 where: bonds (distance) C4'-P energy: -57.525 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -64.317 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -66.643 Dist. restrs. and SS energy: -142.200 (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: 37 Temperature: 1.050000 Total energy: -964.610016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.610016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.810016 (E_RNA) where: Base-Base interactions energy: -585.697 where: short stacking energy: -259.850 Base-Backbone interact. energy: 0.012 local terms energy: -242.124752 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -66.994 Dist. restrs. and SS energy: -136.800 (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: 37 Temperature: 1.100000 Total energy: -913.459297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.459297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.259297 (E_RNA) where: Base-Base interactions energy: -560.281 where: short stacking energy: -227.464 Base-Backbone interact. energy: -0.832 local terms energy: -210.145793 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: -142.200 (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: 37 Temperature: 1.150000 Total energy: -827.999045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.999045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.799045 (E_RNA) where: Base-Base interactions energy: -499.887 where: short stacking energy: -208.784 Base-Backbone interact. energy: 0.543 local terms energy: -222.454802 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -40.539 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -870.763300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.763300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.363300 (E_RNA) where: Base-Base interactions energy: -502.585 where: short stacking energy: -218.630 Base-Backbone interact. energy: -0.744 local terms energy: -245.034344 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -54.962 Dist. restrs. and SS energy: -122.400 (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: 37 Temperature: 1.250000 Total energy: -759.454720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.454720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.854720 (E_RNA) where: Base-Base interactions energy: -418.548 where: short stacking energy: -183.293 Base-Backbone interact. energy: -0.675 local terms energy: -219.632125 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -54.780 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: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -705.823299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.823299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.223299 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.392 local terms energy: -210.807537 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -32.514 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: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -669.019116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.019116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.819116 (E_RNA) where: Base-Base interactions energy: -352.098 where: short stacking energy: -153.588 Base-Backbone interact. energy: 2.791 local terms energy: -204.512251 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -32.078 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: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1012.211054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.211054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.811054 (E_RNA) where: Base-Base interactions energy: -615.372 where: short stacking energy: -254.966 Base-Backbone interact. energy: -0.830 local terms energy: -273.609593 where: bonds (distance) C4'-P energy: -59.824 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -46.865 tors. eta vs tors. theta energy: -57.601 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -973.805304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.805304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.805304 (E_RNA) where: Base-Base interactions energy: -588.418 where: short stacking energy: -266.115 Base-Backbone interact. energy: -1.325 local terms energy: -276.062642 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -68.482 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: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -988.525452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.525452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.325452 (E_RNA) where: Base-Base interactions energy: -580.306 where: short stacking energy: -263.586 Base-Backbone interact. energy: 0.205 local terms energy: -266.224915 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -75.606 Dist. restrs. and SS energy: -142.200 (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: 38 Temperature: 1.050000 Total energy: -955.670441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.670441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.470441 (E_RNA) where: Base-Base interactions energy: -560.726 where: short stacking energy: -252.047 Base-Backbone interact. energy: -0.424 local terms energy: -252.320660 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -64.870 Dist. restrs. and SS energy: -142.200 (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: 38 Temperature: 1.100000 Total energy: -914.388177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.388177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.188177 (E_RNA) where: Base-Base interactions energy: -538.557 where: short stacking energy: -224.420 Base-Backbone interact. energy: -0.675 local terms energy: -232.955981 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: -142.200 (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: 38 Temperature: 1.150000 Total energy: -826.815952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.815952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.015952 (E_RNA) where: Base-Base interactions energy: -486.410 where: short stacking energy: -207.439 Base-Backbone interact. energy: -2.615 local terms energy: -227.990684 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -39.334 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: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -868.667055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.667055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.267055 (E_RNA) where: Base-Base interactions energy: -513.343 where: short stacking energy: -230.156 Base-Backbone interact. energy: -0.900 local terms energy: -232.023926 where: bonds (distance) C4'-P energy: -54.577 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -58.013 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: 38 Temperature: 1.250000 Total energy: -786.582985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.582985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.982985 (E_RNA) where: Base-Base interactions energy: -443.831 where: short stacking energy: -199.775 Base-Backbone interact. energy: 0.532 local terms energy: -222.684074 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -48.202 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: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -709.840651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.840651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840651 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -165.515 Base-Backbone interact. energy: -3.215 local terms energy: -175.582544 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: -117.000 (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: 38 Temperature: 1.350000 Total energy: -688.898102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.898102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.498102 (E_RNA) where: Base-Base interactions energy: -357.213 where: short stacking energy: -156.775 Base-Backbone interact. energy: 1.680 local terms energy: -219.965049 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -31.283 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: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1029.653970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.653970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.053970 (E_RNA) where: Base-Base interactions energy: -630.943 where: short stacking energy: -278.945 Base-Backbone interact. energy: -0.990 local terms energy: -277.120842 where: bonds (distance) C4'-P energy: -60.390 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -66.458 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: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1023.776303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.776303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.776303 (E_RNA) where: Base-Base interactions energy: -595.689 where: short stacking energy: -280.190 Base-Backbone interact. energy: -1.623 local terms energy: -282.463504 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -59.083 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -64.822 Dist. restrs. and SS energy: -144.000 (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: 39 Temperature: 1.000000 Total energy: -971.020743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.020743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.820743 (E_RNA) where: Base-Base interactions energy: -587.790 where: short stacking energy: -255.574 Base-Backbone interact. energy: -0.738 local terms energy: -276.292842 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -60.587 flat angles C4'-P-C4' energy: -60.566 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -71.847 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: 39 Temperature: 1.050000 Total energy: -956.271519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.271519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.871519 (E_RNA) where: Base-Base interactions energy: -555.072 where: short stacking energy: -248.333 Base-Backbone interact. energy: -1.297 local terms energy: -259.502234 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -59.292 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -62.918 Dist. restrs. and SS energy: -140.400 (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: 39 Temperature: 1.100000 Total energy: -929.747259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.747259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.747259 (E_RNA) where: Base-Base interactions energy: -534.958 where: short stacking energy: -221.853 Base-Backbone interact. energy: -1.016 local terms energy: -249.773093 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -884.506435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.506435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.706435 (E_RNA) where: Base-Base interactions energy: -519.959 where: short stacking energy: -222.193 Base-Backbone interact. energy: -1.728 local terms energy: -244.020290 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -57.620 Dist. restrs. and SS energy: -118.800 (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: 39 Temperature: 1.200000 Total energy: -784.156855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.156855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.356855 (E_RNA) where: Base-Base interactions energy: -458.331 where: short stacking energy: -187.557 Base-Backbone interact. energy: 1.690 local terms energy: -217.715664 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -34.313 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: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -817.017260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.017260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.417260 (E_RNA) where: Base-Base interactions energy: -456.786 where: short stacking energy: -190.635 Base-Backbone interact. energy: 1.274 local terms energy: -240.904692 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -54.795 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: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -776.678510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.678510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.078510 (E_RNA) where: Base-Base interactions energy: -449.106 where: short stacking energy: -197.328 Base-Backbone interact. energy: 2.036 local terms energy: -209.008886 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.553 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: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -678.789566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.789566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.789566 (E_RNA) where: Base-Base interactions energy: -390.063 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.306 local terms energy: -180.420135 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -27.525 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: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1032.602997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.602997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.402997 (E_RNA) where: Base-Base interactions energy: -606.619 where: short stacking energy: -286.765 Base-Backbone interact. energy: -1.289 local terms energy: -282.495268 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -73.293 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -998.706198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.706198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.506198 (E_RNA) where: Base-Base interactions energy: -597.856 where: short stacking energy: -258.984 Base-Backbone interact. energy: -1.047 local terms energy: -275.602893 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -66.112 Dist. restrs. and SS energy: -124.200 (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: 40 Temperature: 1.000000 Total energy: -994.256977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.256977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.256977 (E_RNA) where: Base-Base interactions energy: -584.159 where: short stacking energy: -264.505 Base-Backbone interact. energy: -0.451 local terms energy: -265.647410 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -65.028 Dist. restrs. and SS energy: -144.000 (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: 40 Temperature: 1.050000 Total energy: -934.780930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.780930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.180930 (E_RNA) where: Base-Base interactions energy: -558.649 where: short stacking energy: -245.121 Base-Backbone interact. energy: -1.311 local terms energy: -272.220801 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -56.692 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -67.626 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: 40 Temperature: 1.100000 Total energy: -924.938374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.938374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.338374 (E_RNA) where: Base-Base interactions energy: -546.726 where: short stacking energy: -246.400 Base-Backbone interact. energy: -2.582 local terms energy: -255.029899 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -70.705 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: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -905.446208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.446208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.246208 (E_RNA) where: Base-Base interactions energy: -522.058 where: short stacking energy: -222.053 Base-Backbone interact. energy: 1.614 local terms energy: -242.802174 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: -142.200 (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: 40 Temperature: 1.200000 Total energy: -822.287844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.287844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.687844 (E_RNA) where: Base-Base interactions energy: -495.405 where: short stacking energy: -209.534 Base-Backbone interact. energy: 3.437 local terms energy: -209.719595 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -40.997 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: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -746.627389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.627389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.627389 (E_RNA) where: Base-Base interactions energy: -435.205 where: short stacking energy: -176.557 Base-Backbone interact. energy: -0.416 local terms energy: -203.006771 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -33.982 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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -758.238601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.238601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.838601 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -181.961 Base-Backbone interact. energy: 0.598 local terms energy: -203.083723 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: -131.400 (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: 40 Temperature: 1.350000 Total energy: -678.423437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.423437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.823437 (E_RNA) where: Base-Base interactions energy: -377.035 where: short stacking energy: -158.139 Base-Backbone interact. energy: 2.711 local terms energy: -192.499843 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -28.171 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: 41 Temperature: 0.900000 Total energy: -1032.771727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.771727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.571727 (E_RNA) where: Base-Base interactions energy: -593.092 where: short stacking energy: -270.744 Base-Backbone interact. energy: -0.047 local terms energy: -297.431878 where: bonds (distance) C4'-P energy: -60.972 bonds (distance) P-C4' energy: -57.678 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -75.534 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1002.980713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.980713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.580713 (E_RNA) where: Base-Base interactions energy: -613.177 where: short stacking energy: -268.883 Base-Backbone interact. energy: -1.082 local terms energy: -266.321824 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -59.281 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -73.601 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: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -988.468884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.468884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.468884 (E_RNA) where: Base-Base interactions energy: -586.121 where: short stacking energy: -255.216 Base-Backbone interact. energy: -1.192 local terms energy: -257.155784 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: -144.000 (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: 41 Temperature: 1.050000 Total energy: -936.904446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.904446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.704446 (E_RNA) where: Base-Base interactions energy: -564.968 where: short stacking energy: -260.764 Base-Backbone interact. energy: -2.890 local terms energy: -262.846738 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -68.823 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: 41 Temperature: 1.100000 Total energy: -923.420026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.420026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.620026 (E_RNA) where: Base-Base interactions energy: -529.708 where: short stacking energy: -253.991 Base-Backbone interact. energy: -1.719 local terms energy: -273.192665 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -74.127 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: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -873.307208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.307208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.907208 (E_RNA) where: Base-Base interactions energy: -512.973 where: short stacking energy: -215.617 Base-Backbone interact. energy: 1.158 local terms energy: -221.092451 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: -140.400 (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: 41 Temperature: 1.200000 Total energy: -872.181396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.181396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.981396 (E_RNA) where: Base-Base interactions energy: -515.414 where: short stacking energy: -228.536 Base-Backbone interact. energy: -1.378 local terms energy: -231.188663 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -58.344 Dist. restrs. and SS energy: -124.200 (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: 41 Temperature: 1.250000 Total energy: -784.846171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.846171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.246171 (E_RNA) where: Base-Base interactions energy: -446.122 where: short stacking energy: -193.441 Base-Backbone interact. energy: -2.577 local terms energy: -215.547323 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -48.989 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -737.476717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.476717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.876717 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -179.153 Base-Backbone interact. energy: -1.167 local terms energy: -200.065689 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -39.612 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: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -675.878887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.878887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.278887 (E_RNA) where: Base-Base interactions energy: -373.261 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.907 local terms energy: -190.111486 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -27.832 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: 42 Temperature: 0.900000 Total energy: -1047.563066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.563066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.363066 (E_RNA) where: Base-Base interactions energy: -615.671 where: short stacking energy: -279.430 Base-Backbone interact. energy: -0.751 local terms energy: -288.941473 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -69.775 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -995.982750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.982750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.582750 (E_RNA) where: Base-Base interactions energy: -598.419 where: short stacking energy: -255.558 Base-Backbone interact. energy: -2.904 local terms energy: -272.259732 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -60.603 flat angles C4'-P-C4' energy: -60.253 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -61.058 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: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -988.927921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.927921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.927921 (E_RNA) where: Base-Base interactions energy: -578.502 where: short stacking energy: -260.919 Base-Backbone interact. energy: -0.722 local terms energy: -265.704328 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -59.520 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -65.976 Dist. restrs. and SS energy: -144.000 (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: 42 Temperature: 1.050000 Total energy: -925.062401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.062401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.062401 (E_RNA) where: Base-Base interactions energy: -557.959 where: short stacking energy: -243.232 Base-Backbone interact. energy: -1.150 local terms energy: -257.953261 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -70.090 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: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -925.338344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.338344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.938344 (E_RNA) where: Base-Base interactions energy: -547.385 where: short stacking energy: -259.990 Base-Backbone interact. energy: -0.416 local terms energy: -255.136814 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -58.989 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -70.638 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: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -908.849938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.849938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.649938 (E_RNA) where: Base-Base interactions energy: -534.154 where: short stacking energy: -229.504 Base-Backbone interact. energy: -2.047 local terms energy: -230.448401 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -59.018 Dist. restrs. and SS energy: -142.200 (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: 42 Temperature: 1.200000 Total energy: -854.674550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.674550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.874550 (E_RNA) where: Base-Base interactions energy: -504.044 where: short stacking energy: -235.148 Base-Backbone interact. energy: -0.430 local terms energy: -231.399714 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -54.616 Dist. restrs. and SS energy: -118.800 (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: 42 Temperature: 1.250000 Total energy: -769.419166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.419166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.219166 (E_RNA) where: Base-Base interactions energy: -441.346 where: short stacking energy: -191.702 Base-Backbone interact. energy: -0.248 local terms energy: -203.625329 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: -124.200 (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: -697.315485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.315485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.515485 (E_RNA) where: Base-Base interactions energy: -380.893 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.229 local terms energy: -197.392981 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: -118.800 (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: 42 Temperature: 1.350000 Total energy: -700.730179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.730179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.930179 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -160.904 Base-Backbone interact. energy: -1.816 local terms energy: -193.797130 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -28.885 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: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1042.954280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.954280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.954280 (E_RNA) where: Base-Base interactions energy: -614.632 where: short stacking energy: -279.996 Base-Backbone interact. energy: -0.520 local terms energy: -283.801835 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -74.962 Dist. restrs. and SS energy: -144.000 (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: 43 Temperature: 0.950000 Total energy: -965.869133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.869133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.469133 (E_RNA) where: Base-Base interactions energy: -581.176 where: short stacking energy: -238.450 Base-Backbone interact. energy: -1.894 local terms energy: -260.399027 where: bonds (distance) C4'-P energy: -58.056 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -59.863 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -978.058477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.058477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.058477 (E_RNA) where: Base-Base interactions energy: -577.557 where: short stacking energy: -253.921 Base-Backbone interact. energy: -1.213 local terms energy: -255.288918 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -64.979 Dist. restrs. and SS energy: -144.000 (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: -940.749400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.749400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.349400 (E_RNA) where: Base-Base interactions energy: -546.163 where: short stacking energy: -250.859 Base-Backbone interact. energy: -0.284 local terms energy: -271.902426 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -67.400 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: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -918.862383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.862383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.862383 (E_RNA) where: Base-Base interactions energy: -563.386 where: short stacking energy: -243.058 Base-Backbone interact. energy: -0.608 local terms energy: -246.868833 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -61.365 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: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -916.764898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.764898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.764898 (E_RNA) where: Base-Base interactions energy: -531.254 where: short stacking energy: -226.877 Base-Backbone interact. energy: -0.687 local terms energy: -240.823908 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -54.750 Dist. restrs. and SS energy: -144.000 (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: 43 Temperature: 1.200000 Total energy: -862.838099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.838099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.838099 (E_RNA) where: Base-Base interactions energy: -503.722 where: short stacking energy: -220.528 Base-Backbone interact. energy: -1.672 local terms energy: -231.443712 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: -126.000 (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: 43 Temperature: 1.250000 Total energy: -797.323866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.323866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.523866 (E_RNA) where: Base-Base interactions energy: -471.664 where: short stacking energy: -204.179 Base-Backbone interact. energy: -0.244 local terms energy: -197.615345 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: -127.800 (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: 43 Temperature: 1.300000 Total energy: -699.205649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.205649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.805649 (E_RNA) where: Base-Base interactions energy: -382.262 where: short stacking energy: -173.882 Base-Backbone interact. energy: -2.664 local terms energy: -200.879727 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -30.924 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: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -664.035832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.035832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.035832 (E_RNA) where: Base-Base interactions energy: -361.552 where: short stacking energy: -148.477 Base-Backbone interact. energy: -1.745 local terms energy: -192.738973 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -23.309 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: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1039.115165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.115165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.115165 (E_RNA) where: Base-Base interactions energy: -612.191 where: short stacking energy: -295.247 Base-Backbone interact. energy: -0.519 local terms energy: -282.405396 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -62.944 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -80.544 Dist. restrs. and SS energy: -144.000 (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: 44 Temperature: 0.950000 Total energy: -967.671072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.671072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.071072 (E_RNA) where: Base-Base interactions energy: -590.821 where: short stacking energy: -249.435 Base-Backbone interact. energy: -0.480 local terms energy: -255.770459 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -57.822 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: -120.600 (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: 44 Temperature: 1.000000 Total energy: -1002.613792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.613792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.413792 (E_RNA) where: Base-Base interactions energy: -585.819 where: short stacking energy: -259.031 Base-Backbone interact. energy: -0.882 local terms energy: -273.712877 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -57.641 flat angles P-C4'-P energy: -46.414 tors. eta vs tors. theta energy: -65.125 Dist. restrs. and SS energy: -142.200 (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: 44 Temperature: 1.050000 Total energy: -942.698589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.698589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.298589 (E_RNA) where: Base-Base interactions energy: -555.179 where: short stacking energy: -241.807 Base-Backbone interact. energy: -0.288 local terms energy: -264.831306 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -60.182 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -62.501 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: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -930.044211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.044211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.844211 (E_RNA) where: Base-Base interactions energy: -561.849 where: short stacking energy: -242.372 Base-Backbone interact. energy: 0.616 local terms energy: -262.611519 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -59.459 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -68.464 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: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -920.961074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.961074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.761074 (E_RNA) where: Base-Base interactions energy: -532.747 where: short stacking energy: -233.699 Base-Backbone interact. energy: 0.554 local terms energy: -246.567354 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -59.592 Dist. restrs. and SS energy: -142.200 (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: 44 Temperature: 1.200000 Total energy: -869.262237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.262237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.862237 (E_RNA) where: Base-Base interactions energy: -493.394 where: short stacking energy: -237.331 Base-Backbone interact. energy: -1.443 local terms energy: -252.025279 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -61.004 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: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -763.878883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.878883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.878883 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -183.625 Base-Backbone interact. energy: 0.019 local terms energy: -197.011267 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: -135.000 (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: 44 Temperature: 1.300000 Total energy: -710.995596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.995596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.195596 (E_RNA) where: Base-Base interactions energy: -372.648 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.949 local terms energy: -227.599130 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -43.352 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: 44 Temperature: 1.350000 Total energy: -658.391439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.391439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.391439 (E_RNA) where: Base-Base interactions energy: -367.387 where: short stacking energy: -138.015 Base-Backbone interact. energy: -0.547 local terms energy: -173.456935 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -17.478 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: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1046.194986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.194986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.794986 (E_RNA) where: Base-Base interactions energy: -616.284 where: short stacking energy: -282.862 Base-Backbone interact. energy: -2.456 local terms energy: -287.055444 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -44.386 tors. eta vs tors. theta energy: -72.927 Dist. restrs. and SS energy: -140.400 (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: 45 Temperature: 0.950000 Total energy: -1008.719705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.719705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.719705 (E_RNA) where: Base-Base interactions energy: -592.050 where: short stacking energy: -258.923 Base-Backbone interact. energy: -1.336 local terms energy: -271.333543 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -70.060 Dist. restrs. and SS energy: -144.000 (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: -962.620966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.620966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.820966 (E_RNA) where: Base-Base interactions energy: -579.346 where: short stacking energy: -263.650 Base-Backbone interact. energy: -0.886 local terms energy: -263.588926 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -66.689 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: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -951.295107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.295107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.095107 (E_RNA) where: Base-Base interactions energy: -577.778 where: short stacking energy: -268.755 Base-Backbone interact. energy: -0.410 local terms energy: -266.907657 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -68.490 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: 45 Temperature: 1.100000 Total energy: -878.388406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.388406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.988406 (E_RNA) where: Base-Base interactions energy: -511.071 where: short stacking energy: -223.732 Base-Backbone interact. energy: -0.262 local terms energy: -244.655467 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -57.868 Dist. restrs. and SS energy: -122.400 (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: 45 Temperature: 1.150000 Total energy: -859.095549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.095549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.895549 (E_RNA) where: Base-Base interactions energy: -497.673 where: short stacking energy: -226.061 Base-Backbone interact. energy: -1.012 local terms energy: -236.210684 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -61.162 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: -124.200 (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: 45 Temperature: 1.200000 Total energy: -900.302606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.302606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.102606 (E_RNA) where: Base-Base interactions energy: -521.043 where: short stacking energy: -225.041 Base-Backbone interact. energy: 1.583 local terms energy: -238.643067 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -58.531 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -59.807 Dist. restrs. and SS energy: -142.200 (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: 45 Temperature: 1.250000 Total energy: -739.286222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.286222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.886222 (E_RNA) where: Base-Base interactions energy: -436.380 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.051 local terms energy: -189.454890 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -33.352 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: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -762.557899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.557899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.357899 (E_RNA) where: Base-Base interactions energy: -441.640 where: short stacking energy: -180.556 Base-Backbone interact. energy: -1.482 local terms energy: -186.236065 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: -133.200 (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: 45 Temperature: 1.350000 Total energy: -666.085276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.085276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.485276 (E_RNA) where: Base-Base interactions energy: -370.346 where: short stacking energy: -152.657 Base-Backbone interact. energy: 0.702 local terms energy: -184.842142 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -25.857 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: 46 Temperature: 0.900000 Total energy: -1042.193145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.193145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.793145 (E_RNA) where: Base-Base interactions energy: -613.182 where: short stacking energy: -285.399 Base-Backbone interact. energy: -1.271 local terms energy: -287.340522 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -46.291 tors. eta vs tors. theta energy: -72.003 Dist. restrs. and SS energy: -140.400 (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: 46 Temperature: 0.950000 Total energy: -1034.705518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.705518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.705518 (E_RNA) where: Base-Base interactions energy: -618.627 where: short stacking energy: -261.314 Base-Backbone interact. energy: -1.263 local terms energy: -270.815589 where: bonds (distance) C4'-P energy: -54.654 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -43.179 tors. eta vs tors. theta energy: -69.781 Dist. restrs. and SS energy: -144.000 (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: 46 Temperature: 1.000000 Total energy: -959.999394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.999394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.399394 (E_RNA) where: Base-Base interactions energy: -577.761 where: short stacking energy: -249.173 Base-Backbone interact. energy: -3.110 local terms energy: -258.528074 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -58.144 Dist. restrs. and SS energy: -120.600 (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: 46 Temperature: 1.050000 Total energy: -899.480321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.480321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.280321 (E_RNA) where: Base-Base interactions energy: -520.630 where: short stacking energy: -255.383 Base-Backbone interact. energy: 0.496 local terms energy: -273.146237 where: bonds (distance) C4'-P energy: -55.295 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -66.513 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: 46 Temperature: 1.100000 Total energy: -919.505276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.505276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.905276 (E_RNA) where: Base-Base interactions energy: -541.125 where: short stacking energy: -256.943 Base-Backbone interact. energy: 0.656 local terms energy: -258.436408 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -69.366 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: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -838.854408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.854408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.254408 (E_RNA) where: Base-Base interactions energy: -494.967 where: short stacking energy: -201.507 Base-Backbone interact. energy: 0.133 local terms energy: -223.420796 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -47.737 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: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -905.918194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.918194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.718194 (E_RNA) where: Base-Base interactions energy: -536.232 where: short stacking energy: -213.115 Base-Backbone interact. energy: -1.769 local terms energy: -225.717396 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -60.065 Dist. restrs. and SS energy: -142.200 (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: 46 Temperature: 1.250000 Total energy: -749.700726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.700726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.500726 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -179.988 Base-Backbone interact. energy: -1.776 local terms energy: -222.556498 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -47.851 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: 46 Temperature: 1.300000 Total energy: -720.195951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.195951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.995951 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -187.511 Base-Backbone interact. energy: 1.525 local terms energy: -193.932851 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -37.360 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: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -715.447307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.447307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.847307 (E_RNA) where: Base-Base interactions energy: -397.789 where: short stacking energy: -161.388 Base-Backbone interact. energy: -1.036 local terms energy: -187.022797 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: -129.600 (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: 47 Temperature: 0.900000 Total energy: -1028.371382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.371382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.371382 (E_RNA) where: Base-Base interactions energy: -586.831 where: short stacking energy: -256.480 Base-Backbone interact. energy: 0.125 local terms energy: -297.665527 where: bonds (distance) C4'-P energy: -57.021 bonds (distance) P-C4' energy: -67.123 flat angles C4'-P-C4' energy: -61.329 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -73.323 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1006.471500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.471500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.471500 (E_RNA) where: Base-Base interactions energy: -572.103 where: short stacking energy: -252.112 Base-Backbone interact. energy: -1.007 local terms energy: -289.361696 where: bonds (distance) C4'-P energy: -59.585 bonds (distance) P-C4' energy: -60.020 flat angles C4'-P-C4' energy: -66.234 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -62.871 Dist. restrs. and SS energy: -144.000 (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: 47 Temperature: 1.000000 Total energy: -951.565821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.565821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.165821 (E_RNA) where: Base-Base interactions energy: -569.441 where: short stacking energy: -235.762 Base-Backbone interact. energy: -3.221 local terms energy: -256.503062 where: bonds (distance) C4'-P energy: -57.605 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -53.982 Dist. restrs. and SS energy: -122.400 (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: 47 Temperature: 1.050000 Total energy: -951.338097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.338097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.938097 (E_RNA) where: Base-Base interactions energy: -558.798 where: short stacking energy: -255.825 Base-Backbone interact. energy: -1.860 local terms energy: -268.279944 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -51.208 tors. eta vs tors. theta energy: -59.957 Dist. restrs. and SS energy: -122.400 (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: 47 Temperature: 1.100000 Total energy: -880.333947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.333947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.333947 (E_RNA) where: Base-Base interactions energy: -514.849 where: short stacking energy: -235.912 Base-Backbone interact. energy: -1.305 local terms energy: -256.179482 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -71.561 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -896.385922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.385922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.385922 (E_RNA) where: Base-Base interactions energy: -500.185 where: short stacking energy: -200.695 Base-Backbone interact. energy: -0.226 local terms energy: -251.974734 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: -144.000 (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: 47 Temperature: 1.200000 Total energy: -847.875421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.875421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.275421 (E_RNA) where: Base-Base interactions energy: -473.064 where: short stacking energy: -198.469 Base-Backbone interact. energy: -0.285 local terms energy: -244.925790 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -57.048 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: -129.600 (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: 47 Temperature: 1.250000 Total energy: -704.373657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.373657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.973657 (E_RNA) where: Base-Base interactions energy: -380.139 where: short stacking energy: -159.193 Base-Backbone interact. energy: -2.317 local terms energy: -208.518346 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -41.030 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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -705.908611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.908611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.308611 (E_RNA) where: Base-Base interactions energy: -409.031 where: short stacking energy: -176.727 Base-Backbone interact. energy: 0.009 local terms energy: -185.285687 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -40.539 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: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -731.237013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.237013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.637013 (E_RNA) where: Base-Base interactions energy: -416.945 where: short stacking energy: -178.004 Base-Backbone interact. energy: -1.167 local terms energy: -192.524203 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -37.351 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: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1050.124583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.124583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.924583 (E_RNA) where: Base-Base interactions energy: -622.121 where: short stacking energy: -279.061 Base-Backbone interact. energy: -1.900 local terms energy: -283.903466 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -58.640 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -73.610 Dist. restrs. and SS energy: -142.200 (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: 48 Temperature: 0.950000 Total energy: -1013.616814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.616814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.616814 (E_RNA) where: Base-Base interactions energy: -593.794 where: short stacking energy: -269.460 Base-Backbone interact. energy: -1.210 local terms energy: -274.612243 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -71.628 Dist. restrs. and SS energy: -144.000 (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: 48 Temperature: 1.000000 Total energy: -940.679302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.679302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.879302 (E_RNA) where: Base-Base interactions energy: -552.340 where: short stacking energy: -244.798 Base-Backbone interact. energy: -0.381 local terms energy: -269.157676 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -65.057 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -60.776 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: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -941.849990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.849990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.249990 (E_RNA) where: Base-Base interactions energy: -554.939 where: short stacking energy: -251.806 Base-Backbone interact. energy: 1.624 local terms energy: -267.934987 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -45.767 tors. eta vs tors. theta energy: -69.902 Dist. restrs. and SS energy: -120.600 (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: 48 Temperature: 1.100000 Total energy: -926.639104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.639104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.439104 (E_RNA) where: Base-Base interactions energy: -548.474 where: short stacking energy: -229.133 Base-Backbone interact. energy: -1.336 local terms energy: -234.628773 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: -142.200 (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: 48 Temperature: 1.150000 Total energy: -845.315562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.315562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.115562 (E_RNA) where: Base-Base interactions energy: -492.755 where: short stacking energy: -221.348 Base-Backbone interact. energy: -1.172 local terms energy: -245.188332 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -57.037 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: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -851.785603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.785603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.585603 (E_RNA) where: Base-Base interactions energy: -475.033 where: short stacking energy: -211.707 Base-Backbone interact. energy: 0.391 local terms energy: -252.943790 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -60.899 Dist. restrs. and SS energy: -124.200 (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: 48 Temperature: 1.250000 Total energy: -747.153191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.153191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.553191 (E_RNA) where: Base-Base interactions energy: -411.472 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.362 local terms energy: -223.719120 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -39.642 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: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -784.330754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.330754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.330754 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -191.025 Base-Backbone interact. energy: -0.617 local terms energy: -230.983163 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: -117.000 (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: 48 Temperature: 1.350000 Total energy: -620.060711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.060711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.260711 (E_RNA) where: Base-Base interactions energy: -344.393 where: short stacking energy: -154.738 Base-Backbone interact. energy: 2.687 local terms energy: -177.554512 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -25.384 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: 49 Temperature: 0.900000 Total energy: -1040.719075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.719075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.719075 (E_RNA) where: Base-Base interactions energy: -607.840 where: short stacking energy: -280.781 Base-Backbone interact. energy: -1.025 local terms energy: -287.854301 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -57.330 flat angles C4'-P-C4' energy: -59.245 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -80.546 Dist. restrs. and SS energy: -144.000 (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: 49 Temperature: 0.950000 Total energy: -993.732322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.732322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.332322 (E_RNA) where: Base-Base interactions energy: -573.296 where: short stacking energy: -268.108 Base-Backbone interact. energy: -0.999 local terms energy: -279.037126 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -69.162 Dist. restrs. and SS energy: -140.400 (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: 49 Temperature: 1.000000 Total energy: -948.953822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.953822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.553822 (E_RNA) where: Base-Base interactions energy: -550.155 where: short stacking energy: -251.643 Base-Backbone interact. energy: -3.744 local terms energy: -272.654946 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -69.255 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: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -963.724805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.724805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.324805 (E_RNA) where: Base-Base interactions energy: -576.657 where: short stacking energy: -261.616 Base-Backbone interact. energy: -0.068 local terms energy: -264.600277 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -42.899 tors. eta vs tors. theta energy: -72.210 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: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -965.922519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.922519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.722519 (E_RNA) where: Base-Base interactions energy: -569.665 where: short stacking energy: -246.290 Base-Backbone interact. energy: 1.071 local terms energy: -255.128020 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -65.114 Dist. restrs. and SS energy: -142.200 (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: 49 Temperature: 1.150000 Total energy: -855.896985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.896985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.096985 (E_RNA) where: Base-Base interactions energy: -525.913 where: short stacking energy: -241.357 Base-Backbone interact. energy: 1.077 local terms energy: -221.261025 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -57.493 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: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -839.431823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.431823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.031823 (E_RNA) where: Base-Base interactions energy: -483.659 where: short stacking energy: -213.497 Base-Backbone interact. energy: -1.404 local terms energy: -231.968839 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -57.219 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: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -813.113811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.113811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.113811 (E_RNA) where: Base-Base interactions energy: -470.704 where: short stacking energy: -207.673 Base-Backbone interact. energy: -0.351 local terms energy: -225.058936 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: -117.000 (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: 49 Temperature: 1.300000 Total energy: -738.010735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.010735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.410735 (E_RNA) where: Base-Base interactions energy: -438.262 where: short stacking energy: -171.013 Base-Backbone interact. energy: -1.482 local terms energy: -186.666895 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -39.292 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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -644.474900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.474900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.074900 (E_RNA) where: Base-Base interactions energy: -358.341 where: short stacking energy: -146.010 Base-Backbone interact. energy: -2.390 local terms energy: -188.343837 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -21.435 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: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1046.097333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.097333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.097333 (E_RNA) where: Base-Base interactions energy: -620.553 where: short stacking energy: -281.731 Base-Backbone interact. energy: -1.438 local terms energy: -280.106636 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -75.199 Dist. restrs. and SS energy: -144.000 (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: 50 Temperature: 0.950000 Total energy: -994.911785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.911785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.911785 (E_RNA) where: Base-Base interactions energy: -568.317 where: short stacking energy: -263.490 Base-Backbone interact. energy: -1.139 local terms energy: -281.455645 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -64.020 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -70.662 Dist. restrs. and SS energy: -144.000 (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: 50 Temperature: 1.000000 Total energy: -991.621579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.621579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.821579 (E_RNA) where: Base-Base interactions energy: -594.754 where: short stacking energy: -285.206 Base-Backbone interact. energy: -1.322 local terms energy: -276.745576 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -72.502 Dist. restrs. and SS energy: -118.800 (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: 50 Temperature: 1.050000 Total energy: -943.059801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.059801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.659801 (E_RNA) where: Base-Base interactions energy: -552.138 where: short stacking energy: -268.785 Base-Backbone interact. energy: -1.733 local terms energy: -266.788599 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -61.040 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -74.875 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: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -942.923037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.923037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.923037 (E_RNA) where: Base-Base interactions energy: -539.126 where: short stacking energy: -244.642 Base-Backbone interact. energy: 0.897 local terms energy: -260.694184 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -66.781 Dist. restrs. and SS energy: -144.000 (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: 50 Temperature: 1.150000 Total energy: -878.637017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.637017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.437017 (E_RNA) where: Base-Base interactions energy: -520.330 where: short stacking energy: -226.001 Base-Backbone interact. energy: -1.162 local terms energy: -250.944780 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -58.917 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: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -829.756029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.756029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.156029 (E_RNA) where: Base-Base interactions energy: -470.532 where: short stacking energy: -213.871 Base-Backbone interact. energy: -0.479 local terms energy: -238.145647 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -48.961 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: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -816.714872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.714872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.514872 (E_RNA) where: Base-Base interactions energy: -478.052 where: short stacking energy: -211.269 Base-Backbone interact. energy: 0.530 local terms energy: -205.993375 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: -133.200 (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: 50 Temperature: 1.300000 Total energy: -757.758521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.758521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.558521 (E_RNA) where: Base-Base interactions energy: -454.142 where: short stacking energy: -171.534 Base-Backbone interact. energy: 2.216 local terms energy: -190.632723 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -40.091 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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -675.148812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.148812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748812 (E_RNA) where: Base-Base interactions energy: -366.732 where: short stacking energy: -175.412 Base-Backbone interact. energy: -0.273 local terms energy: -212.743578 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -42.723 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: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1034.116711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.116711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.716711 (E_RNA) where: Base-Base interactions energy: -600.669 where: short stacking energy: -286.510 Base-Backbone interact. energy: -1.586 local terms energy: -291.460816 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -65.087 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -41.169 tors. eta vs tors. theta energy: -73.553 Dist. restrs. and SS energy: -140.400 (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: 51 Temperature: 0.950000 Total energy: -1025.292733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.292733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.292733 (E_RNA) where: Base-Base interactions energy: -601.023 where: short stacking energy: -260.150 Base-Backbone interact. energy: -2.937 local terms energy: -277.333544 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -72.613 Dist. restrs. and SS energy: -144.000 (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: 51 Temperature: 1.000000 Total energy: -950.503050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.503050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.903050 (E_RNA) where: Base-Base interactions energy: -567.555 where: short stacking energy: -257.162 Base-Backbone interact. energy: -0.831 local terms energy: -261.516598 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -63.535 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -60.778 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: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -940.605678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.605678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.605678 (E_RNA) where: Base-Base interactions energy: -534.266 where: short stacking energy: -225.265 Base-Backbone interact. energy: -0.316 local terms energy: -262.024480 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -56.533 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -65.317 Dist. restrs. and SS energy: -144.000 (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: 51 Temperature: 1.100000 Total energy: -917.780512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.780512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.380512 (E_RNA) where: Base-Base interactions energy: -539.388 where: short stacking energy: -241.995 Base-Backbone interact. energy: -0.780 local terms energy: -255.212502 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -58.767 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -61.753 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: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -881.385590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.385590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.185590 (E_RNA) where: Base-Base interactions energy: -531.949 where: short stacking energy: -247.945 Base-Backbone interact. energy: 4.732 local terms energy: -256.968939 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -61.916 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: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -839.799661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.799661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.999661 (E_RNA) where: Base-Base interactions energy: -495.359 where: short stacking energy: -241.197 Base-Backbone interact. energy: -1.278 local terms energy: -224.363056 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -60.478 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -56.198 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: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -832.285112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.285112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.085112 (E_RNA) where: Base-Base interactions energy: -483.511 where: short stacking energy: -225.671 Base-Backbone interact. energy: -1.286 local terms energy: -214.288007 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: -133.200 (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: 51 Temperature: 1.300000 Total energy: -738.668875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.668875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.268875 (E_RNA) where: Base-Base interactions energy: -418.215 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.383 local terms energy: -179.671304 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: -140.400 (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: 51 Temperature: 1.350000 Total energy: -642.382381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.382381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.182381 (E_RNA) where: Base-Base interactions energy: -362.970 where: short stacking energy: -155.226 Base-Backbone interact. energy: 3.132 local terms energy: -185.344257 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -30.522 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: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1031.174623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.174623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.774623 (E_RNA) where: Base-Base interactions energy: -599.885 where: short stacking energy: -283.481 Base-Backbone interact. energy: -0.893 local terms energy: -289.996326 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -60.110 flat angles P-C4'-P energy: -48.800 tors. eta vs tors. theta energy: -71.794 Dist. restrs. and SS energy: -140.400 (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: 52 Temperature: 0.950000 Total energy: -1022.236046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.236046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.636046 (E_RNA) where: Base-Base interactions energy: -611.999 where: short stacking energy: -263.859 Base-Backbone interact. energy: -1.091 local terms energy: -270.546390 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -77.173 Dist. restrs. and SS energy: -138.600 (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: 52 Temperature: 1.000000 Total energy: -963.477985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.477985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.077985 (E_RNA) where: Base-Base interactions energy: -564.161 where: short stacking energy: -256.523 Base-Backbone interact. energy: -0.864 local terms energy: -258.053351 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -63.682 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -67.290 Dist. restrs. and SS energy: -140.400 (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: 52 Temperature: 1.050000 Total energy: -939.297251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.297251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.497251 (E_RNA) where: Base-Base interactions energy: -547.836 where: short stacking energy: -253.503 Base-Backbone interact. energy: -1.234 local terms energy: -271.427263 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -59.698 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -67.101 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: 52 Temperature: 1.100000 Total energy: -924.989441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.989441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.389441 (E_RNA) where: Base-Base interactions energy: -550.583 where: short stacking energy: -243.157 Base-Backbone interact. energy: -1.705 local terms energy: -252.100847 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -59.391 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: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -874.470687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.470687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.470687 (E_RNA) where: Base-Base interactions energy: -508.808 where: short stacking energy: -219.214 Base-Backbone interact. energy: -2.507 local terms energy: -255.154980 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -61.568 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: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -886.761613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.761613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.361613 (E_RNA) where: Base-Base interactions energy: -518.716 where: short stacking energy: -241.579 Base-Backbone interact. energy: 0.373 local terms energy: -237.018685 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: -131.400 (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: 52 Temperature: 1.250000 Total energy: -743.420971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.420971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.620971 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -184.439 Base-Backbone interact. energy: -0.655 local terms energy: -209.601081 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: -118.800 (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: 52 Temperature: 1.300000 Total energy: -783.754744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.754744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.154744 (E_RNA) where: Base-Base interactions energy: -451.225 where: short stacking energy: -186.473 Base-Backbone interact. energy: -1.272 local terms energy: -192.657789 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: -138.600 (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: 52 Temperature: 1.350000 Total energy: -648.782672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.782672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.182672 (E_RNA) where: Base-Base interactions energy: -360.695 where: short stacking energy: -154.816 Base-Backbone interact. energy: -1.796 local terms energy: -192.691321 where: bonds (distance) C4'-P energy: -56.465 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -26.193 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: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1025.686897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.686897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.686897 (E_RNA) where: Base-Base interactions energy: -598.743 where: short stacking energy: -271.874 Base-Backbone interact. energy: -0.851 local terms energy: -282.093292 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -62.625 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -72.191 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1012.546988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.546988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.546988 (E_RNA) where: Base-Base interactions energy: -591.393 where: short stacking energy: -272.210 Base-Backbone interact. energy: -0.721 local terms energy: -276.432987 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -69.093 Dist. restrs. and SS energy: -144.000 (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: 53 Temperature: 1.000000 Total energy: -978.480200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.480200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.280200 (E_RNA) where: Base-Base interactions energy: -556.358 where: short stacking energy: -264.226 Base-Backbone interact. energy: 0.425 local terms energy: -280.347529 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -71.305 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -885.070436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.070436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.670436 (E_RNA) where: Base-Base interactions energy: -521.518 where: short stacking energy: -229.394 Base-Backbone interact. energy: -0.569 local terms energy: -240.583644 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -56.026 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -901.946493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.946493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.346493 (E_RNA) where: Base-Base interactions energy: -528.787 where: short stacking energy: -228.680 Base-Backbone interact. energy: -1.678 local terms energy: -250.881371 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -57.389 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -67.856 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: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -911.964013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.964013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.564013 (E_RNA) where: Base-Base interactions energy: -522.417 where: short stacking energy: -240.643 Base-Backbone interact. energy: 0.398 local terms energy: -249.544846 where: bonds (distance) C4'-P energy: -55.337 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -62.912 Dist. restrs. and SS energy: -140.400 (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: 53 Temperature: 1.200000 Total energy: -851.508082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.508082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.108082 (E_RNA) where: Base-Base interactions energy: -517.767 where: short stacking energy: -241.143 Base-Backbone interact. energy: 0.039 local terms energy: -229.380442 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -65.283 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: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -806.126764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.126764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.926764 (E_RNA) where: Base-Base interactions energy: -454.857 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.712 local terms energy: -208.357666 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -737.282074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.282074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.882074 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -184.348 Base-Backbone interact. energy: 0.307 local terms energy: -185.842849 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: -122.400 (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: 53 Temperature: 1.350000 Total energy: -648.807313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.807313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.807313 (E_RNA) where: Base-Base interactions energy: -351.738 where: short stacking energy: -147.097 Base-Backbone interact. energy: -2.848 local terms energy: -195.221332 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -28.362 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: 54 Temperature: 0.900000 Total energy: -1047.960065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.960065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.560065 (E_RNA) where: Base-Base interactions energy: -609.297 where: short stacking energy: -279.370 Base-Backbone interact. energy: -1.306 local terms energy: -296.956544 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -78.044 Dist. restrs. and SS energy: -140.400 (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: 54 Temperature: 0.950000 Total energy: -1001.136820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.136820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.736820 (E_RNA) where: Base-Base interactions energy: -587.573 where: short stacking energy: -271.618 Base-Backbone interact. energy: 0.278 local terms energy: -273.441535 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -62.207 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -69.571 Dist. restrs. and SS energy: -140.400 (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: 54 Temperature: 1.000000 Total energy: -992.400090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.400090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.400090 (E_RNA) where: Base-Base interactions energy: -585.374 where: short stacking energy: -271.414 Base-Backbone interact. energy: -2.700 local terms energy: -260.325912 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -62.143 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -72.161 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -913.264368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.264368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.464368 (E_RNA) where: Base-Base interactions energy: -532.000 where: short stacking energy: -229.970 Base-Backbone interact. energy: -3.478 local terms energy: -258.986091 where: bonds (distance) C4'-P energy: -56.624 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -61.329 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: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -930.662097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.662097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.062097 (E_RNA) where: Base-Base interactions energy: -553.925 where: short stacking energy: -248.792 Base-Backbone interact. energy: -0.099 local terms energy: -256.038196 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -63.572 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: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -937.816929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.816929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.816929 (E_RNA) where: Base-Base interactions energy: -523.865 where: short stacking energy: -228.727 Base-Backbone interact. energy: -2.417 local terms energy: -267.535069 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -60.713 Dist. restrs. and SS energy: -144.000 (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: 54 Temperature: 1.200000 Total energy: -823.689624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.689624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.489624 (E_RNA) where: Base-Base interactions energy: -479.000 where: short stacking energy: -217.172 Base-Backbone interact. energy: -0.301 local terms energy: -238.188887 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -56.056 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: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -816.322007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.322007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.922007 (E_RNA) where: Base-Base interactions energy: -469.720 where: short stacking energy: -191.584 Base-Backbone interact. energy: 2.297 local terms energy: -208.498824 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: -140.400 (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: 54 Temperature: 1.300000 Total energy: -761.529461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.529461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.929461 (E_RNA) where: Base-Base interactions energy: -437.214 where: short stacking energy: -162.509 Base-Backbone interact. energy: 1.539 local terms energy: -196.254640 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: -129.600 (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: 54 Temperature: 1.350000 Total energy: -586.233513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.233513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.833513 (E_RNA) where: Base-Base interactions energy: -330.578 where: short stacking energy: -153.308 Base-Backbone interact. energy: 0.241 local terms energy: -169.497147 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -39.168 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: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1036.929402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.929402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.529402 (E_RNA) where: Base-Base interactions energy: -621.441 where: short stacking energy: -271.850 Base-Backbone interact. energy: -0.449 local terms energy: -274.639913 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -73.390 Dist. restrs. and SS energy: -140.400 (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: 55 Temperature: 0.950000 Total energy: -1013.662935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.662935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.462935 (E_RNA) where: Base-Base interactions energy: -581.633 where: short stacking energy: -269.699 Base-Backbone interact. energy: -0.982 local terms energy: -288.847564 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -59.871 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -47.064 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: -142.200 (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: 55 Temperature: 1.000000 Total energy: -991.095333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.095333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.895333 (E_RNA) where: Base-Base interactions energy: -568.371 where: short stacking energy: -263.182 Base-Backbone interact. energy: -0.441 local terms energy: -280.083273 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -79.013 Dist. restrs. and SS energy: -142.200 (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: 55 Temperature: 1.050000 Total energy: -962.769972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.769972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.369972 (E_RNA) where: Base-Base interactions energy: -575.476 where: short stacking energy: -268.010 Base-Backbone interact. energy: -0.170 local terms energy: -264.723720 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -69.833 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: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -887.505365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.505365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.905365 (E_RNA) where: Base-Base interactions energy: -522.664 where: short stacking energy: -246.749 Base-Backbone interact. energy: -2.035 local terms energy: -242.206835 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -65.404 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: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -856.780641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.780641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.380641 (E_RNA) where: Base-Base interactions energy: -519.138 where: short stacking energy: -245.951 Base-Backbone interact. energy: 0.370 local terms energy: -233.612332 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -64.283 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: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -902.046070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.046070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.846070 (E_RNA) where: Base-Base interactions energy: -522.782 where: short stacking energy: -227.831 Base-Backbone interact. energy: -0.547 local terms energy: -236.516918 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -59.313 Dist. restrs. and SS energy: -142.200 (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: 55 Temperature: 1.250000 Total energy: -857.837454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.837454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.437454 (E_RNA) where: Base-Base interactions energy: -484.307 where: short stacking energy: -209.799 Base-Backbone interact. energy: -0.667 local terms energy: -232.464012 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: -140.400 (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: 55 Temperature: 1.300000 Total energy: -781.926787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.926787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.926787 (E_RNA) where: Base-Base interactions energy: -441.394 where: short stacking energy: -189.267 Base-Backbone interact. energy: -1.352 local terms energy: -204.180523 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: -135.000 (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: 55 Temperature: 1.350000 Total energy: -540.327480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.327480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.927480 (E_RNA) where: Base-Base interactions energy: -283.698 where: short stacking energy: -130.410 Base-Backbone interact. energy: -0.023 local terms energy: -179.206972 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -15.945 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: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1034.212845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.212845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.212845 (E_RNA) where: Base-Base interactions energy: -593.518 where: short stacking energy: -278.364 Base-Backbone interact. energy: -1.138 local terms energy: -295.556428 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -77.514 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1036.958772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.958772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.958772 (E_RNA) where: Base-Base interactions energy: -593.545 where: short stacking energy: -270.541 Base-Backbone interact. energy: -1.178 local terms energy: -298.236274 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -64.351 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -78.490 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -995.803559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.803559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.403559 (E_RNA) where: Base-Base interactions energy: -587.826 where: short stacking energy: -276.450 Base-Backbone interact. energy: 0.447 local terms energy: -268.024657 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -75.677 Dist. restrs. and SS energy: -140.400 (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: -946.841686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.841686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.241686 (E_RNA) where: Base-Base interactions energy: -552.970 where: short stacking energy: -259.773 Base-Backbone interact. energy: 2.343 local terms energy: -275.615420 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -61.631 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -70.522 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: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -917.077445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.077445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.877445 (E_RNA) where: Base-Base interactions energy: -552.992 where: short stacking energy: -266.287 Base-Backbone interact. energy: 0.029 local terms energy: -257.914758 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -74.176 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: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -848.501374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.501374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.901374 (E_RNA) where: Base-Base interactions energy: -513.306 where: short stacking energy: -231.074 Base-Backbone interact. energy: -0.716 local terms energy: -213.879665 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: -120.600 (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: 56 Temperature: 1.200000 Total energy: -871.443318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.443318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.043318 (E_RNA) where: Base-Base interactions energy: -502.929 where: short stacking energy: -203.318 Base-Backbone interact. energy: 0.793 local terms energy: -228.906964 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -56.153 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: -140.400 (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: 56 Temperature: 1.250000 Total energy: -845.704110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.704110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.504110 (E_RNA) where: Base-Base interactions energy: -493.220 where: short stacking energy: -208.919 Base-Backbone interact. energy: -0.844 local terms energy: -209.440396 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -779.294186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.294186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.894186 (E_RNA) where: Base-Base interactions energy: -467.378 where: short stacking energy: -191.916 Base-Backbone interact. energy: -0.163 local terms energy: -171.352742 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: -140.400 (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: 56 Temperature: 1.350000 Total energy: -568.085388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.085388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.685388 (E_RNA) where: Base-Base interactions energy: -310.345 where: short stacking energy: -126.264 Base-Backbone interact. energy: -0.593 local terms energy: -179.747634 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -15.526 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: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1038.553118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.553118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.153118 (E_RNA) where: Base-Base interactions energy: -608.576 where: short stacking energy: -271.010 Base-Backbone interact. energy: 2.124 local terms energy: -291.701189 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -61.803 flat angles C4'-P-C4' energy: -62.628 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -74.501 Dist. restrs. and SS energy: -140.400 (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: 57 Temperature: 0.950000 Total energy: -1024.291721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.291721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.091721 (E_RNA) where: Base-Base interactions energy: -610.308 where: short stacking energy: -271.652 Base-Backbone interact. energy: -0.033 local terms energy: -271.751418 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -60.131 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -71.704 Dist. restrs. and SS energy: -142.200 (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: 57 Temperature: 1.000000 Total energy: -998.430619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.430619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.230619 (E_RNA) where: Base-Base interactions energy: -580.614 where: short stacking energy: -253.335 Base-Backbone interact. energy: -2.248 local terms energy: -273.368422 where: bonds (distance) C4'-P energy: -57.096 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -66.549 Dist. restrs. and SS energy: -142.200 (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: 57 Temperature: 1.050000 Total energy: -921.513864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.513864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.113864 (E_RNA) where: Base-Base interactions energy: -553.422 where: short stacking energy: -253.420 Base-Backbone interact. energy: -0.530 local terms energy: -245.161385 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: -122.400 (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: -928.611339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.611339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.411339 (E_RNA) where: Base-Base interactions energy: -558.627 where: short stacking energy: -258.011 Base-Backbone interact. energy: -1.118 local terms energy: -262.665668 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -71.354 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: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -857.097402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.097402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.497402 (E_RNA) where: Base-Base interactions energy: -512.780 where: short stacking energy: -236.167 Base-Backbone interact. energy: -2.042 local terms energy: -221.675320 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -53.582 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: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -862.145712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.145712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.745712 (E_RNA) where: Base-Base interactions energy: -490.702 where: short stacking energy: -212.172 Base-Backbone interact. energy: -0.252 local terms energy: -230.792187 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: -140.400 (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: 57 Temperature: 1.250000 Total energy: -839.285010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.285010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.285010 (E_RNA) where: Base-Base interactions energy: -478.173 where: short stacking energy: -199.261 Base-Backbone interact. energy: -0.311 local terms energy: -216.800972 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: -144.000 (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: 57 Temperature: 1.300000 Total energy: -807.816040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.816040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.416040 (E_RNA) where: Base-Base interactions energy: -451.885 where: short stacking energy: -193.452 Base-Backbone interact. energy: -1.343 local terms energy: -214.187495 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: -140.400 (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: 57 Temperature: 1.350000 Total energy: -589.109042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.109042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.309042 (E_RNA) where: Base-Base interactions energy: -327.205 where: short stacking energy: -140.152 Base-Backbone interact. energy: 2.176 local terms energy: -172.279619 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -22.721 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: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1043.554441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.554441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.354441 (E_RNA) where: Base-Base interactions energy: -619.438 where: short stacking energy: -275.339 Base-Backbone interact. energy: -1.317 local terms energy: -280.598575 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -44.365 tors. eta vs tors. theta energy: -71.693 Dist. restrs. and SS energy: -142.200 (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: 58 Temperature: 0.950000 Total energy: -1004.872909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.872909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.472909 (E_RNA) where: Base-Base interactions energy: -589.700 where: short stacking energy: -259.038 Base-Backbone interact. energy: -0.558 local terms energy: -274.214867 where: bonds (distance) C4'-P energy: -54.395 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -65.540 Dist. restrs. and SS energy: -140.400 (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: 58 Temperature: 1.000000 Total energy: -1025.552577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.552577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.752577 (E_RNA) where: Base-Base interactions energy: -590.675 where: short stacking energy: -273.568 Base-Backbone interact. energy: -1.762 local terms energy: -296.316062 where: bonds (distance) C4'-P energy: -62.121 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -50.556 tors. eta vs tors. theta energy: -73.224 Dist. restrs. and SS energy: -136.800 (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: 58 Temperature: 1.050000 Total energy: -945.755925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.755925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.355925 (E_RNA) where: Base-Base interactions energy: -559.763 where: short stacking energy: -247.962 Base-Backbone interact. energy: -2.266 local terms energy: -261.326781 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -59.140 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -67.441 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: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -907.797622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.797622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.797622 (E_RNA) where: Base-Base interactions energy: -533.084 where: short stacking energy: -260.074 Base-Backbone interact. energy: 0.581 local terms energy: -267.294623 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -69.190 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: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -870.830880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.830880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.830880 (E_RNA) where: Base-Base interactions energy: -507.664 where: short stacking energy: -240.041 Base-Backbone interact. energy: -0.387 local terms energy: -245.779357 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: -117.000 (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: 58 Temperature: 1.200000 Total energy: -878.191607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.191607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.991607 (E_RNA) where: Base-Base interactions energy: -508.588 where: short stacking energy: -218.871 Base-Backbone interact. energy: -2.777 local terms energy: -224.627003 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -58.863 Dist. restrs. and SS energy: -142.200 (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: 58 Temperature: 1.250000 Total energy: -872.129598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.129598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.729598 (E_RNA) where: Base-Base interactions energy: -520.156 where: short stacking energy: -219.731 Base-Backbone interact. energy: 2.195 local terms energy: -213.768514 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -55.865 Dist. restrs. and SS energy: -140.400 (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: 58 Temperature: 1.300000 Total energy: -835.892881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.892881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.892881 (E_RNA) where: Base-Base interactions energy: -471.979 where: short stacking energy: -198.886 Base-Backbone interact. energy: 0.444 local terms energy: -220.358282 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: -144.000 (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: 58 Temperature: 1.350000 Total energy: -576.378215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.378215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.778215 (E_RNA) where: Base-Base interactions energy: -303.163 where: short stacking energy: -140.352 Base-Backbone interact. energy: -0.812 local terms energy: -178.803421 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -13.129 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: 59 Temperature: 0.900000 Total energy: -1044.673886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.673886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.273886 (E_RNA) where: Base-Base interactions energy: -620.302 where: short stacking energy: -283.388 Base-Backbone interact. energy: -1.195 local terms energy: -282.777127 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -78.627 Dist. restrs. and SS energy: -140.400 (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: 59 Temperature: 0.950000 Total energy: -1030.755900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.755900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.355900 (E_RNA) where: Base-Base interactions energy: -590.230 where: short stacking energy: -273.628 Base-Backbone interact. energy: -2.952 local terms energy: -297.173882 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -47.164 tors. eta vs tors. theta energy: -80.685 Dist. restrs. and SS energy: -140.400 (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: 59 Temperature: 1.000000 Total energy: -1008.392125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.392125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.192125 (E_RNA) where: Base-Base interactions energy: -573.020 where: short stacking energy: -265.313 Base-Backbone interact. energy: -0.179 local terms energy: -292.992731 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -46.899 tors. eta vs tors. theta energy: -74.295 Dist. restrs. and SS energy: -142.200 (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: 59 Temperature: 1.050000 Total energy: -951.800127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.800127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.200127 (E_RNA) where: Base-Base interactions energy: -554.778 where: short stacking energy: -250.576 Base-Backbone interact. energy: -1.653 local terms energy: -274.768902 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -68.809 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: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -901.193098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.193098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.593098 (E_RNA) where: Base-Base interactions energy: -541.093 where: short stacking energy: -270.434 Base-Backbone interact. energy: 1.572 local terms energy: -259.071572 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -69.360 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: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -903.290147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.290147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.890147 (E_RNA) where: Base-Base interactions energy: -518.794 where: short stacking energy: -216.154 Base-Backbone interact. energy: 1.793 local terms energy: -245.889412 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: -140.400 (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: 59 Temperature: 1.200000 Total energy: -824.314140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.314140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.914140 (E_RNA) where: Base-Base interactions energy: -470.103 where: short stacking energy: -217.069 Base-Backbone interact. energy: 0.276 local terms energy: -232.087172 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -62.344 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: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -912.190479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.190479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.790479 (E_RNA) where: Base-Base interactions energy: -534.455 where: short stacking energy: -221.790 Base-Backbone interact. energy: -0.710 local terms energy: -236.625441 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: -140.400 (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: 59 Temperature: 1.300000 Total energy: -796.681616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.681616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.081616 (E_RNA) where: Base-Base interactions energy: -464.631 where: short stacking energy: -197.921 Base-Backbone interact. energy: -1.579 local terms energy: -191.871549 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: -138.600 (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: 59 Temperature: 1.350000 Total energy: -583.450850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.450850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.850850 (E_RNA) where: Base-Base interactions energy: -317.174 where: short stacking energy: -137.777 Base-Backbone interact. energy: -1.150 local terms energy: -162.526685 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -16.241 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: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1038.367297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.367297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.367297 (E_RNA) where: Base-Base interactions energy: -600.764 where: short stacking energy: -271.206 Base-Backbone interact. energy: 0.017 local terms energy: -293.620513 where: bonds (distance) C4'-P energy: -56.330 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -47.317 tors. eta vs tors. theta energy: -77.657 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1044.962638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.962638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.962638 (E_RNA) where: Base-Base interactions energy: -621.359 where: short stacking energy: -282.645 Base-Backbone interact. energy: -1.750 local terms energy: -277.853647 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -63.039 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -81.434 Dist. restrs. and SS energy: -144.000 (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: 60 Temperature: 1.000000 Total energy: -1007.643929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.643929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.643929 (E_RNA) where: Base-Base interactions energy: -586.119 where: short stacking energy: -274.838 Base-Backbone interact. energy: -1.785 local terms energy: -275.739907 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -72.399 Dist. restrs. and SS energy: -144.000 (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: 60 Temperature: 1.050000 Total energy: -914.026999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.026999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.226999 (E_RNA) where: Base-Base interactions energy: -528.178 where: short stacking energy: -256.073 Base-Backbone interact. energy: -0.453 local terms energy: -266.595380 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -74.098 Dist. restrs. and SS energy: -118.800 (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: 60 Temperature: 1.100000 Total energy: -910.993460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.993460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.393460 (E_RNA) where: Base-Base interactions energy: -531.323 where: short stacking energy: -234.816 Base-Backbone interact. energy: 0.125 local terms energy: -241.195343 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -63.080 Dist. restrs. and SS energy: -138.600 (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: 60 Temperature: 1.150000 Total energy: -895.206979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.206979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.206979 (E_RNA) where: Base-Base interactions energy: -545.689 where: short stacking energy: -262.876 Base-Backbone interact. energy: -0.515 local terms energy: -241.002990 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -63.036 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -67.219 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: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -903.383051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.383051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.383051 (E_RNA) where: Base-Base interactions energy: -530.642 where: short stacking energy: -229.786 Base-Backbone interact. energy: -0.411 local terms energy: -228.330101 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: -144.000 (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: 60 Temperature: 1.250000 Total energy: -818.374395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.374395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.974395 (E_RNA) where: Base-Base interactions energy: -470.987 where: short stacking energy: -217.367 Base-Backbone interact. energy: -0.904 local terms energy: -224.083376 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -52.849 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: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -834.876850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.876850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.276850 (E_RNA) where: Base-Base interactions energy: -475.090 where: short stacking energy: -206.334 Base-Backbone interact. energy: -1.356 local terms energy: -219.830547 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: -138.600 (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: 60 Temperature: 1.350000 Total energy: -637.472839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.472839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.272839 (E_RNA) where: Base-Base interactions energy: -337.073 where: short stacking energy: -138.038 Base-Backbone interact. energy: -1.878 local terms energy: -201.321200 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -23.993 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: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1039.351837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.351837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.751837 (E_RNA) where: Base-Base interactions energy: -607.246 where: short stacking energy: -287.131 Base-Backbone interact. energy: -1.148 local terms energy: -292.357182 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -50.980 tors. eta vs tors. theta energy: -72.788 Dist. restrs. and SS energy: -138.600 (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: 61 Temperature: 0.950000 Total energy: -1032.623588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.623588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.623588 (E_RNA) where: Base-Base interactions energy: -603.135 where: short stacking energy: -285.522 Base-Backbone interact. energy: -3.112 local terms energy: -282.376510 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -58.413 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -74.488 Dist. restrs. and SS energy: -144.000 (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: 61 Temperature: 1.000000 Total energy: -990.187757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.187757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.987757 (E_RNA) where: Base-Base interactions energy: -571.647 where: short stacking energy: -245.334 Base-Backbone interact. energy: -2.063 local terms energy: -274.277915 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -72.822 Dist. restrs. and SS energy: -142.200 (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: 61 Temperature: 1.050000 Total energy: -977.843829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.843829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.643829 (E_RNA) where: Base-Base interactions energy: -555.302 where: short stacking energy: -250.876 Base-Backbone interact. energy: -1.063 local terms energy: -279.278283 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: -142.200 (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: 61 Temperature: 1.100000 Total energy: -917.339618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.339618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.739618 (E_RNA) where: Base-Base interactions energy: -524.562 where: short stacking energy: -235.127 Base-Backbone interact. energy: -1.912 local terms energy: -270.265825 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -47.165 tors. eta vs tors. theta energy: -71.285 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: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -882.153772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.153772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.553772 (E_RNA) where: Base-Base interactions energy: -499.333 where: short stacking energy: -230.930 Base-Backbone interact. energy: -3.090 local terms energy: -268.130466 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -69.550 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: 61 Temperature: 1.200000 Total energy: -885.098058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.098058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.698058 (E_RNA) where: Base-Base interactions energy: -522.840 where: short stacking energy: -242.852 Base-Backbone interact. energy: -0.491 local terms energy: -221.367115 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -67.723 Dist. restrs. and SS energy: -140.400 (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: 61 Temperature: 1.250000 Total energy: -836.173868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.173868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.573868 (E_RNA) where: Base-Base interactions energy: -507.587 where: short stacking energy: -207.314 Base-Backbone interact. energy: 0.142 local terms energy: -208.128498 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -34.997 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: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -817.487127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.487127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.887127 (E_RNA) where: Base-Base interactions energy: -473.729 where: short stacking energy: -194.723 Base-Backbone interact. energy: -0.587 local terms energy: -204.571861 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: -138.600 (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: 61 Temperature: 1.350000 Total energy: -666.172851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.172851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.172851 (E_RNA) where: Base-Base interactions energy: -370.900 where: short stacking energy: -151.141 Base-Backbone interact. energy: 0.900 local terms energy: -188.173539 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -58.652 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -31.185 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: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1042.896693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.896693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.896693 (E_RNA) where: Base-Base interactions energy: -607.556 where: short stacking energy: -280.836 Base-Backbone interact. energy: -0.860 local terms energy: -290.480508 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -47.163 tors. eta vs tors. theta energy: -75.278 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1014.568548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.568548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.368548 (E_RNA) where: Base-Base interactions energy: -605.824 where: short stacking energy: -272.887 Base-Backbone interact. energy: -0.890 local terms energy: -265.655236 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -69.862 Dist. restrs. and SS energy: -142.200 (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: 62 Temperature: 1.000000 Total energy: -1030.262204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.262204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.062204 (E_RNA) where: Base-Base interactions energy: -607.702 where: short stacking energy: -279.945 Base-Backbone interact. energy: -1.531 local terms energy: -278.829566 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -73.361 Dist. restrs. and SS energy: -142.200 (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: 62 Temperature: 1.050000 Total energy: -981.937007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.937007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.537007 (E_RNA) where: Base-Base interactions energy: -571.361 where: short stacking energy: -248.913 Base-Backbone interact. energy: -2.045 local terms energy: -268.131015 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -67.110 Dist. restrs. and SS energy: -140.400 (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: 62 Temperature: 1.100000 Total energy: -919.554097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.554097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.154097 (E_RNA) where: Base-Base interactions energy: -561.554 where: short stacking energy: -243.068 Base-Backbone interact. energy: -1.215 local terms energy: -234.384455 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -62.875 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: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -922.343960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.343960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.943960 (E_RNA) where: Base-Base interactions energy: -560.129 where: short stacking energy: -244.340 Base-Backbone interact. energy: 2.240 local terms energy: -251.055078 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -55.983 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -65.444 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: 62 Temperature: 1.200000 Total energy: -904.234253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.234253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.834253 (E_RNA) where: Base-Base interactions energy: -514.049 where: short stacking energy: -237.209 Base-Backbone interact. energy: -1.884 local terms energy: -247.901099 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -54.869 Dist. restrs. and SS energy: -140.400 (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: 62 Temperature: 1.250000 Total energy: -749.894479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.894479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.294479 (E_RNA) where: Base-Base interactions energy: -423.644 where: short stacking energy: -179.516 Base-Backbone interact. energy: -0.730 local terms energy: -204.920503 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: -120.600 (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: 62 Temperature: 1.300000 Total energy: -808.753379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.753379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.553379 (E_RNA) where: Base-Base interactions energy: -458.940 where: short stacking energy: -189.579 Base-Backbone interact. energy: -0.675 local terms energy: -206.937951 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: -142.200 (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: 62 Temperature: 1.350000 Total energy: -689.153301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.153301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.953301 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -174.032 Base-Backbone interact. energy: -2.945 local terms energy: -201.400200 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -31.361 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: 63 Temperature: 0.900000 Total energy: -1027.982864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.982864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.782864 (E_RNA) where: Base-Base interactions energy: -598.976 where: short stacking energy: -271.150 Base-Backbone interact. energy: -1.002 local terms energy: -285.805295 where: bonds (distance) C4'-P energy: -62.086 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -47.023 tors. eta vs tors. theta energy: -71.056 Dist. restrs. and SS energy: -142.200 (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: 63 Temperature: 0.950000 Total energy: -1043.600086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.600086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.400086 (E_RNA) where: Base-Base interactions energy: -621.880 where: short stacking energy: -280.610 Base-Backbone interact. energy: -1.489 local terms energy: -278.030791 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -64.130 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -66.551 Dist. restrs. and SS energy: -142.200 (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: 63 Temperature: 1.000000 Total energy: -1013.454790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.454790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.454790 (E_RNA) where: Base-Base interactions energy: -585.883 where: short stacking energy: -251.937 Base-Backbone interact. energy: -2.562 local terms energy: -281.009765 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -61.793 flat angles C4'-P-C4' energy: -56.369 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -69.041 Dist. restrs. and SS energy: -144.000 (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: 63 Temperature: 1.050000 Total energy: -957.587841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.587841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.787841 (E_RNA) where: Base-Base interactions energy: -561.803 where: short stacking energy: -259.655 Base-Backbone interact. energy: -0.607 local terms energy: -276.377564 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -57.636 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -67.413 Dist. restrs. and SS energy: -118.800 (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: 63 Temperature: 1.100000 Total energy: -939.214080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.214080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.014080 (E_RNA) where: Base-Base interactions energy: -557.138 where: short stacking energy: -239.751 Base-Backbone interact. energy: -0.212 local terms energy: -239.664387 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: -142.200 (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: 63 Temperature: 1.150000 Total energy: -926.742217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.742217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.542217 (E_RNA) where: Base-Base interactions energy: -554.381 where: short stacking energy: -269.566 Base-Backbone interact. energy: -0.280 local terms energy: -265.881786 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -71.470 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: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -912.263687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.263687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.263687 (E_RNA) where: Base-Base interactions energy: -535.208 where: short stacking energy: -231.760 Base-Backbone interact. energy: 0.722 local terms energy: -233.777488 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -54.679 Dist. restrs. and SS energy: -144.000 (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: 63 Temperature: 1.250000 Total energy: -831.839699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.839699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.639699 (E_RNA) where: Base-Base interactions energy: -475.436 where: short stacking energy: -202.005 Base-Backbone interact. energy: -1.113 local terms energy: -213.089834 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: -142.200 (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: 63 Temperature: 1.300000 Total energy: -742.700573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.700573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.300573 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -189.349 Base-Backbone interact. energy: 0.176 local terms energy: -197.906543 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -34.444 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: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -672.493837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.493837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.693837 (E_RNA) where: Base-Base interactions energy: -382.008 where: short stacking energy: -154.436 Base-Backbone interact. energy: -1.124 local terms energy: -188.562747 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -31.972 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: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1041.860632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.860632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.860632 (E_RNA) where: Base-Base interactions energy: -616.381 where: short stacking energy: -259.460 Base-Backbone interact. energy: -1.845 local terms energy: -279.633990 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -73.339 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1033.656127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.656127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.256127 (E_RNA) where: Base-Base interactions energy: -606.124 where: short stacking energy: -282.173 Base-Backbone interact. energy: 1.857 local terms energy: -288.989300 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -57.026 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -74.890 Dist. restrs. and SS energy: -140.400 (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: -1003.781503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.781503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.581503 (E_RNA) where: Base-Base interactions energy: -598.788 where: short stacking energy: -248.278 Base-Backbone interact. energy: -1.248 local terms energy: -261.546095 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -60.526 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -69.953 Dist. restrs. and SS energy: -142.200 (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: 64 Temperature: 1.050000 Total energy: -959.607696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.607696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.807696 (E_RNA) where: Base-Base interactions energy: -564.012 where: short stacking energy: -252.368 Base-Backbone interact. energy: -2.059 local terms energy: -274.736036 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -63.509 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -68.328 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: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -947.920762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.920762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.520762 (E_RNA) where: Base-Base interactions energy: -557.624 where: short stacking energy: -224.848 Base-Backbone interact. energy: -1.120 local terms energy: -248.777400 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -64.034 Dist. restrs. and SS energy: -140.400 (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: -886.442271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.442271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.442271 (E_RNA) where: Base-Base interactions energy: -519.871 where: short stacking energy: -228.946 Base-Backbone interact. energy: -0.314 local terms energy: -258.258092 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -64.253 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: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -841.758480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.758480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.558480 (E_RNA) where: Base-Base interactions energy: -469.512 where: short stacking energy: -186.695 Base-Backbone interact. energy: -0.635 local terms energy: -229.411000 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: -142.200 (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: 64 Temperature: 1.250000 Total energy: -865.740813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.740813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.740813 (E_RNA) where: Base-Base interactions energy: -509.349 where: short stacking energy: -220.948 Base-Backbone interact. energy: -0.378 local terms energy: -212.014353 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: -144.000 (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: 64 Temperature: 1.300000 Total energy: -743.112918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.112918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.112918 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -176.120 Base-Backbone interact. energy: -3.193 local terms energy: -193.736605 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -26.465 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -675.183191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.183191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.783191 (E_RNA) where: Base-Base interactions energy: -379.893 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.363 local terms energy: -181.526819 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -19.681 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: 65 Temperature: 0.900000 Total energy: -1051.166453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.166453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.966453 (E_RNA) where: Base-Base interactions energy: -627.766 where: short stacking energy: -265.956 Base-Backbone interact. energy: -0.966 local terms energy: -280.233976 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -76.660 Dist. restrs. and SS energy: -142.200 (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: 65 Temperature: 0.950000 Total energy: -1027.114960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.114960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.714960 (E_RNA) where: Base-Base interactions energy: -601.212 where: short stacking energy: -277.183 Base-Backbone interact. energy: 0.149 local terms energy: -285.651781 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -56.867 flat angles C4'-P-C4' energy: -62.490 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -79.685 Dist. restrs. and SS energy: -140.400 (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: 65 Temperature: 1.000000 Total energy: -1006.127996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.127996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.927996 (E_RNA) where: Base-Base interactions energy: -599.496 where: short stacking energy: -265.366 Base-Backbone interact. energy: -0.932 local terms energy: -263.500113 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -66.891 Dist. restrs. and SS energy: -142.200 (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: 65 Temperature: 1.050000 Total energy: -952.416755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.416755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.616755 (E_RNA) where: Base-Base interactions energy: -570.473 where: short stacking energy: -257.573 Base-Backbone interact. energy: -0.241 local terms energy: -262.903172 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -64.716 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -62.900 Dist. restrs. and SS energy: -118.800 (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: 65 Temperature: 1.100000 Total energy: -946.514142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.514142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.514142 (E_RNA) where: Base-Base interactions energy: -550.069 where: short stacking energy: -235.005 Base-Backbone interact. energy: -1.694 local terms energy: -250.751926 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -68.915 Dist. restrs. and SS energy: -144.000 (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: 65 Temperature: 1.150000 Total energy: -917.192673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.192673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.592673 (E_RNA) where: Base-Base interactions energy: -553.573 where: short stacking energy: -259.132 Base-Backbone interact. energy: -0.597 local terms energy: -251.422441 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -77.592 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: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -844.599397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.599397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.399397 (E_RNA) where: Base-Base interactions energy: -483.088 where: short stacking energy: -209.578 Base-Backbone interact. energy: -0.665 local terms energy: -218.646367 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -59.068 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: -142.200 (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: 65 Temperature: 1.250000 Total energy: -847.083558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.083558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.483558 (E_RNA) where: Base-Base interactions energy: -479.344 where: short stacking energy: -196.514 Base-Backbone interact. energy: 1.291 local terms energy: -230.430118 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: -138.600 (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: 65 Temperature: 1.300000 Total energy: -751.056191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.056191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.056191 (E_RNA) where: Base-Base interactions energy: -441.951 where: short stacking energy: -188.409 Base-Backbone interact. energy: 4.819 local terms energy: -196.923474 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -40.682 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: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -698.607920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.607920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.207920 (E_RNA) where: Base-Base interactions energy: -396.396 where: short stacking energy: -156.713 Base-Backbone interact. energy: 1.797 local terms energy: -190.609109 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -23.337 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: 66 Temperature: 0.900000 Total energy: -1045.656626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.656626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.656626 (E_RNA) where: Base-Base interactions energy: -603.749 where: short stacking energy: -281.450 Base-Backbone interact. energy: -2.175 local terms energy: -295.732174 where: bonds (distance) C4'-P energy: -58.812 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -63.795 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -75.844 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -999.948646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.948646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.948646 (E_RNA) where: Base-Base interactions energy: -582.611 where: short stacking energy: -258.978 Base-Backbone interact. energy: -0.522 local terms energy: -272.815489 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -61.040 flat angles P-C4'-P energy: -44.462 tors. eta vs tors. theta energy: -65.130 Dist. restrs. and SS energy: -144.000 (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: 66 Temperature: 1.000000 Total energy: -1018.979720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.979720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.979720 (E_RNA) where: Base-Base interactions energy: -597.477 where: short stacking energy: -260.067 Base-Backbone interact. energy: -1.167 local terms energy: -276.335955 where: bonds (distance) C4'-P energy: -58.740 bonds (distance) P-C4' energy: -57.506 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -75.786 Dist. restrs. and SS energy: -144.000 (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: 66 Temperature: 1.050000 Total energy: -961.177262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.177262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.777262 (E_RNA) where: Base-Base interactions energy: -574.576 where: short stacking energy: -248.169 Base-Backbone interact. energy: 0.719 local terms energy: -264.920512 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -68.805 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: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -939.933060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.933060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.933060 (E_RNA) where: Base-Base interactions energy: -563.458 where: short stacking energy: -245.549 Base-Backbone interact. energy: 0.579 local terms energy: -233.053584 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: -144.000 (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: 66 Temperature: 1.150000 Total energy: -904.707344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.707344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.707344 (E_RNA) where: Base-Base interactions energy: -525.512 where: short stacking energy: -261.452 Base-Backbone interact. energy: 0.387 local terms energy: -271.582111 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -71.661 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: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -886.621149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.621149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.021149 (E_RNA) where: Base-Base interactions energy: -504.658 where: short stacking energy: -220.868 Base-Backbone interact. energy: -1.306 local terms energy: -242.057065 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -58.272 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -60.648 Dist. restrs. and SS energy: -138.600 (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: -833.162670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.162670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.762670 (E_RNA) where: Base-Base interactions energy: -488.772 where: short stacking energy: -191.143 Base-Backbone interact. energy: 0.526 local terms energy: -204.515855 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: -140.400 (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: 66 Temperature: 1.300000 Total energy: -770.244041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.244041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.844041 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -181.651 Base-Backbone interact. energy: -0.276 local terms energy: -209.099145 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: -131.400 (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: 66 Temperature: 1.350000 Total energy: -706.206162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.206162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.406162 (E_RNA) where: Base-Base interactions energy: -388.430 where: short stacking energy: -157.684 Base-Backbone interact. energy: 3.876 local terms energy: -202.852186 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -29.963 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: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1060.489125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.489125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.489125 (E_RNA) where: Base-Base interactions energy: -612.443 where: short stacking energy: -279.617 Base-Backbone interact. energy: -3.412 local terms energy: -300.634563 where: bonds (distance) C4'-P energy: -64.319 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -49.620 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1051.097395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.097395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.097395 (E_RNA) where: Base-Base interactions energy: -616.855 where: short stacking energy: -282.293 Base-Backbone interact. energy: -1.991 local terms energy: -288.251981 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -66.085 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -83.768 Dist. restrs. and SS energy: -144.000 (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: 67 Temperature: 1.000000 Total energy: -986.539273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.539273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.539273 (E_RNA) where: Base-Base interactions energy: -585.349 where: short stacking energy: -255.918 Base-Backbone interact. energy: -0.153 local terms energy: -266.036621 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -70.454 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -967.118996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.118996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.118996 (E_RNA) where: Base-Base interactions energy: -559.409 where: short stacking energy: -242.889 Base-Backbone interact. energy: -2.025 local terms energy: -261.684970 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -67.671 Dist. restrs. and SS energy: -144.000 (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: 67 Temperature: 1.100000 Total energy: -917.710826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.710826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.710826 (E_RNA) where: Base-Base interactions energy: -558.641 where: short stacking energy: -238.784 Base-Backbone interact. energy: -2.331 local terms energy: -230.738298 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -62.132 Dist. restrs. and SS energy: -126.000 (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: -907.267230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.267230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.867230 (E_RNA) where: Base-Base interactions energy: -545.374 where: short stacking energy: -244.699 Base-Backbone interact. energy: -0.650 local terms energy: -247.843580 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -63.493 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: 67 Temperature: 1.200000 Total energy: -886.974786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.974786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.974786 (E_RNA) where: Base-Base interactions energy: -498.899 where: short stacking energy: -207.459 Base-Backbone interact. energy: 0.278 local terms energy: -244.354113 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -59.898 Dist. restrs. and SS energy: -144.000 (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: 67 Temperature: 1.250000 Total energy: -821.006647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.006647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.806647 (E_RNA) where: Base-Base interactions energy: -488.921 where: short stacking energy: -189.447 Base-Backbone interact. energy: 1.152 local terms energy: -191.037880 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -28.108 Dist. restrs. and SS energy: -142.200 (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: 67 Temperature: 1.300000 Total energy: -760.458490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.458490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.658490 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.228 local terms energy: -183.166493 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: -136.800 (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: 67 Temperature: 1.350000 Total energy: -715.618355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.618355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.218355 (E_RNA) where: Base-Base interactions energy: -403.786 where: short stacking energy: -161.908 Base-Backbone interact. energy: 2.786 local terms energy: -192.217824 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -24.850 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: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1053.891891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.891891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.891891 (E_RNA) where: Base-Base interactions energy: -615.999 where: short stacking energy: -281.255 Base-Backbone interact. energy: -1.299 local terms energy: -292.593571 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -81.647 Dist. restrs. and SS energy: -144.000 (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: 68 Temperature: 0.950000 Total energy: -1034.509827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.509827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.109827 (E_RNA) where: Base-Base interactions energy: -617.722 where: short stacking energy: -277.748 Base-Backbone interact. energy: -0.198 local terms energy: -276.190312 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -77.220 Dist. restrs. and SS energy: -140.400 (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: 68 Temperature: 1.000000 Total energy: -1000.008615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.008615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.408615 (E_RNA) where: Base-Base interactions energy: -588.870 where: short stacking energy: -253.908 Base-Backbone interact. energy: -0.160 local terms energy: -272.378708 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -60.162 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -71.211 Dist. restrs. and SS energy: -138.600 (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: 68 Temperature: 1.050000 Total energy: -993.311226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.311226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.311226 (E_RNA) where: Base-Base interactions energy: -590.407 where: short stacking energy: -245.030 Base-Backbone interact. energy: -1.062 local terms energy: -257.842292 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: -144.000 (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: 68 Temperature: 1.100000 Total energy: -942.707449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.707449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.707449 (E_RNA) where: Base-Base interactions energy: -583.716 where: short stacking energy: -268.121 Base-Backbone interact. energy: -1.285 local terms energy: -249.706720 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -71.084 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: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -918.514896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.514896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.314896 (E_RNA) where: Base-Base interactions energy: -533.085 where: short stacking energy: -234.628 Base-Backbone interact. energy: -1.299 local terms energy: -259.930526 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -57.595 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -65.661 Dist. restrs. and SS energy: -124.200 (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: 68 Temperature: 1.200000 Total energy: -876.480993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.480993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.880993 (E_RNA) where: Base-Base interactions energy: -504.997 where: short stacking energy: -207.646 Base-Backbone interact. energy: 1.562 local terms energy: -234.445706 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: -138.600 (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: -855.813375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.813375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.413375 (E_RNA) where: Base-Base interactions energy: -486.975 where: short stacking energy: -204.075 Base-Backbone interact. energy: -0.681 local terms energy: -227.757792 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -54.992 Dist. restrs. and SS energy: -140.400 (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: -784.218794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.218794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.818794 (E_RNA) where: Base-Base interactions energy: -449.484 where: short stacking energy: -179.445 Base-Backbone interact. energy: -0.630 local terms energy: -202.704777 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: -131.400 (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: 68 Temperature: 1.350000 Total energy: -694.512068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.512068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.512068 (E_RNA) where: Base-Base interactions energy: -380.608 where: short stacking energy: -150.283 Base-Backbone interact. energy: -1.550 local terms energy: -186.354488 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: -126.000 (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: 69 Temperature: 0.900000 Total energy: -1071.160941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.160941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.160941 (E_RNA) where: Base-Base interactions energy: -614.161 where: short stacking energy: -279.509 Base-Backbone interact. energy: -0.335 local terms energy: -312.664910 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -69.345 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -80.661 Dist. restrs. and SS energy: -144.000 (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: 69 Temperature: 0.950000 Total energy: -1032.380791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.380791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.380791 (E_RNA) where: Base-Base interactions energy: -604.843 where: short stacking energy: -268.269 Base-Backbone interact. energy: 0.109 local terms energy: -283.647287 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -79.468 Dist. restrs. and SS energy: -144.000 (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: 69 Temperature: 1.000000 Total energy: -989.345181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.345181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.145181 (E_RNA) where: Base-Base interactions energy: -587.358 where: short stacking energy: -261.220 Base-Backbone interact. energy: -0.151 local terms energy: -259.636441 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -64.419 Dist. restrs. and SS energy: -142.200 (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: 69 Temperature: 1.050000 Total energy: -958.523456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.523456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.323456 (E_RNA) where: Base-Base interactions energy: -565.204 where: short stacking energy: -244.286 Base-Backbone interact. energy: -0.386 local terms energy: -250.733724 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -45.435 tors. eta vs tors. theta energy: -70.595 Dist. restrs. and SS energy: -142.200 (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: 69 Temperature: 1.100000 Total energy: -942.580795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.580795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.980795 (E_RNA) where: Base-Base interactions energy: -561.588 where: short stacking energy: -270.325 Base-Backbone interact. energy: -2.703 local terms energy: -266.689834 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -63.092 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -72.655 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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -893.073015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.073015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.873015 (E_RNA) where: Base-Base interactions energy: -516.025 where: short stacking energy: -213.824 Base-Backbone interact. energy: -0.407 local terms energy: -234.440313 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -57.421 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: -142.200 (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: 69 Temperature: 1.200000 Total energy: -908.250016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.250016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.050016 (E_RNA) where: Base-Base interactions energy: -533.441 where: short stacking energy: -242.391 Base-Backbone interact. energy: 0.034 local terms energy: -250.642927 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -63.158 Dist. restrs. and SS energy: -124.200 (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: 69 Temperature: 1.250000 Total energy: -892.718477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.718477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.518477 (E_RNA) where: Base-Base interactions energy: -514.192 where: short stacking energy: -216.425 Base-Backbone interact. energy: -0.231 local terms energy: -236.094866 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: -142.200 (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: -785.930623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.930623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.930623 (E_RNA) where: Base-Base interactions energy: -446.330 where: short stacking energy: -171.438 Base-Backbone interact. energy: 0.148 local terms energy: -195.748688 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: -144.000 (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: 69 Temperature: 1.350000 Total energy: -688.915459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.915459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.515459 (E_RNA) where: Base-Base interactions energy: -385.218 where: short stacking energy: -174.782 Base-Backbone interact. energy: 1.437 local terms energy: -200.734319 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -39.370 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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1054.325046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.325046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.125046 (E_RNA) where: Base-Base interactions energy: -618.741 where: short stacking energy: -278.017 Base-Backbone interact. energy: -3.505 local terms energy: -289.879298 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -70.903 Dist. restrs. and SS energy: -142.200 (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: 70 Temperature: 0.950000 Total energy: -1050.110781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.110781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.110781 (E_RNA) where: Base-Base interactions energy: -624.348 where: short stacking energy: -299.014 Base-Backbone interact. energy: -0.114 local terms energy: -281.648536 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -76.289 Dist. restrs. and SS energy: -144.000 (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: 70 Temperature: 1.000000 Total energy: -995.207794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.207794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.807794 (E_RNA) where: Base-Base interactions energy: -595.313 where: short stacking energy: -259.364 Base-Backbone interact. energy: -1.826 local terms energy: -257.668553 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -70.193 Dist. restrs. and SS energy: -140.400 (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: 70 Temperature: 1.050000 Total energy: -961.184154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.184154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.784154 (E_RNA) where: Base-Base interactions energy: -562.653 where: short stacking energy: -242.183 Base-Backbone interact. energy: -1.328 local terms energy: -256.803148 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: -140.400 (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: 70 Temperature: 1.100000 Total energy: -915.234528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.234528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.434528 (E_RNA) where: Base-Base interactions energy: -534.656 where: short stacking energy: -248.470 Base-Backbone interact. energy: -0.702 local terms energy: -270.076144 where: bonds (distance) C4'-P energy: -61.256 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -61.321 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -876.744754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.744754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.744754 (E_RNA) where: Base-Base interactions energy: -516.060 where: short stacking energy: -204.773 Base-Backbone interact. energy: -0.632 local terms energy: -216.052483 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: -144.000 (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: 70 Temperature: 1.200000 Total energy: -899.956059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.956059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.756059 (E_RNA) where: Base-Base interactions energy: -516.286 where: short stacking energy: -221.262 Base-Backbone interact. energy: 2.454 local terms energy: -243.924009 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -58.605 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -834.302351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.302351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.702351 (E_RNA) where: Base-Base interactions energy: -485.259 where: short stacking energy: -215.188 Base-Backbone interact. energy: -1.240 local terms energy: -227.203333 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -55.893 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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -783.283750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.283750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.683750 (E_RNA) where: Base-Base interactions energy: -446.381 where: short stacking energy: -184.479 Base-Backbone interact. energy: -1.237 local terms energy: -197.066374 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: -138.600 (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: 70 Temperature: 1.350000 Total energy: -640.155246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.155246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.555246 (E_RNA) where: Base-Base interactions energy: -347.319 where: short stacking energy: -152.752 Base-Backbone interact. energy: -2.661 local terms energy: -187.574776 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -25.531 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: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1065.598989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.598989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.598989 (E_RNA) where: Base-Base interactions energy: -635.732 where: short stacking energy: -288.441 Base-Backbone interact. energy: -1.182 local terms energy: -284.685086 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -78.600 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1041.391979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.391979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.191979 (E_RNA) where: Base-Base interactions energy: -625.693 where: short stacking energy: -285.561 Base-Backbone interact. energy: -1.053 local terms energy: -272.446031 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -65.330 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -79.745 Dist. restrs. and SS energy: -142.200 (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: 71 Temperature: 1.000000 Total energy: -1008.974636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.974636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.974636 (E_RNA) where: Base-Base interactions energy: -573.736 where: short stacking energy: -250.346 Base-Backbone interact. energy: -1.432 local terms energy: -289.806582 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -59.852 flat angles P-C4'-P energy: -44.529 tors. eta vs tors. theta energy: -75.631 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -979.200425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.200425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.200425 (E_RNA) where: Base-Base interactions energy: -577.542 where: short stacking energy: -244.903 Base-Backbone interact. energy: -0.944 local terms energy: -256.714286 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -55.394 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -69.911 Dist. restrs. and SS energy: -144.000 (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: 71 Temperature: 1.100000 Total energy: -927.353844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.353844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.153844 (E_RNA) where: Base-Base interactions energy: -547.562 where: short stacking energy: -245.724 Base-Backbone interact. energy: 3.190 local terms energy: -276.781873 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -74.714 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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -909.934588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.934588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.934588 (E_RNA) where: Base-Base interactions energy: -522.542 where: short stacking energy: -232.002 Base-Backbone interact. energy: -1.251 local terms energy: -242.142301 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -60.353 Dist. restrs. and SS energy: -144.000 (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: 71 Temperature: 1.200000 Total energy: -882.203762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.203762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.003762 (E_RNA) where: Base-Base interactions energy: -510.133 where: short stacking energy: -223.651 Base-Backbone interact. energy: 2.606 local terms energy: -232.477318 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -841.947875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.947875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.947875 (E_RNA) where: Base-Base interactions energy: -490.915 where: short stacking energy: -212.372 Base-Backbone interact. energy: 1.962 local terms energy: -217.994485 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: -135.000 (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: 71 Temperature: 1.300000 Total energy: -796.448081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.448081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.048081 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -185.137 Base-Backbone interact. energy: 0.003 local terms energy: -220.907696 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: -140.400 (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: 71 Temperature: 1.350000 Total energy: -618.052860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.052860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.852860 (E_RNA) where: Base-Base interactions energy: -352.452 where: short stacking energy: -141.607 Base-Backbone interact. energy: -0.717 local terms energy: -167.684588 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -16.953 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: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1088.930977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.930977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.730977 (E_RNA) where: Base-Base interactions energy: -640.821 where: short stacking energy: -285.804 Base-Backbone interact. energy: -1.427 local terms energy: -304.482239 where: bonds (distance) C4'-P energy: -58.179 bonds (distance) P-C4' energy: -56.787 flat angles C4'-P-C4' energy: -68.184 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -76.342 Dist. restrs. and SS energy: -142.200 (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: 72 Temperature: 0.950000 Total energy: -1039.303907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.303907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.103907 (E_RNA) where: Base-Base interactions energy: -609.556 where: short stacking energy: -269.226 Base-Backbone interact. energy: -0.506 local terms energy: -287.042107 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -65.371 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -78.801 Dist. restrs. and SS energy: -142.200 (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: 72 Temperature: 1.000000 Total energy: -1008.738412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.738412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.738412 (E_RNA) where: Base-Base interactions energy: -596.396 where: short stacking energy: -272.319 Base-Backbone interact. energy: -0.988 local terms energy: -267.353884 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -77.169 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -971.639812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.639812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.439812 (E_RNA) where: Base-Base interactions energy: -565.911 where: short stacking energy: -246.666 Base-Backbone interact. energy: -0.430 local terms energy: -263.098624 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -66.810 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -944.124693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.124693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.924693 (E_RNA) where: Base-Base interactions energy: -548.596 where: short stacking energy: -234.583 Base-Backbone interact. energy: -0.212 local terms energy: -253.116255 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -62.970 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: -142.200 (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: 72 Temperature: 1.150000 Total energy: -907.420142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.420142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.420142 (E_RNA) where: Base-Base interactions energy: -536.008 where: short stacking energy: -241.894 Base-Backbone interact. energy: -0.035 local terms energy: -263.377239 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -71.100 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -886.031589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.031589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.831589 (E_RNA) where: Base-Base interactions energy: -499.041 where: short stacking energy: -218.493 Base-Backbone interact. energy: -0.477 local terms energy: -244.313421 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -56.791 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -847.782749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.782749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.382749 (E_RNA) where: Base-Base interactions energy: -479.585 where: short stacking energy: -200.569 Base-Backbone interact. energy: 1.097 local terms energy: -228.894273 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: -140.400 (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: 72 Temperature: 1.300000 Total energy: -853.336665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.336665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.136665 (E_RNA) where: Base-Base interactions energy: -472.568 where: short stacking energy: -211.135 Base-Backbone interact. energy: -0.711 local terms energy: -237.857633 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: -142.200 (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: 72 Temperature: 1.350000 Total energy: -607.490330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.490330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.290330 (E_RNA) where: Base-Base interactions energy: -353.579 where: short stacking energy: -152.755 Base-Backbone interact. energy: -1.122 local terms energy: -155.589541 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -26.442 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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1082.029222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.029222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.029222 (E_RNA) where: Base-Base interactions energy: -646.514 where: short stacking energy: -292.153 Base-Backbone interact. energy: 1.080 local terms energy: -292.595516 where: bonds (distance) C4'-P energy: -58.245 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -79.104 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1015.598407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.598407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.598407 (E_RNA) where: Base-Base interactions energy: -577.536 where: short stacking energy: -259.740 Base-Backbone interact. energy: -0.325 local terms energy: -293.736865 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -56.830 flat angles C4'-P-C4' energy: -62.049 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -76.722 Dist. restrs. and SS energy: -144.000 (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: 73 Temperature: 1.000000 Total energy: -1004.853947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.853947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.853947 (E_RNA) where: Base-Base interactions energy: -596.155 where: short stacking energy: -255.168 Base-Backbone interact. energy: -1.190 local terms energy: -263.509240 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -61.005 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -965.587810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.587810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.387810 (E_RNA) where: Base-Base interactions energy: -559.837 where: short stacking energy: -234.493 Base-Backbone interact. energy: -0.223 local terms energy: -263.328557 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -43.228 tors. eta vs tors. theta energy: -63.478 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -933.584690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.584690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.384690 (E_RNA) where: Base-Base interactions energy: -540.843 where: short stacking energy: -231.111 Base-Backbone interact. energy: 1.415 local terms energy: -251.957219 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -62.922 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -60.636 Dist. restrs. and SS energy: -142.200 (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: 73 Temperature: 1.150000 Total energy: -916.248433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.248433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.648433 (E_RNA) where: Base-Base interactions energy: -546.658 where: short stacking energy: -259.297 Base-Backbone interact. energy: -1.824 local terms energy: -256.165787 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -77.573 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: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -896.413978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.413978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.413978 (E_RNA) where: Base-Base interactions energy: -519.831 where: short stacking energy: -231.923 Base-Backbone interact. energy: -0.494 local terms energy: -232.088707 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: -144.000 (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: 73 Temperature: 1.250000 Total energy: -877.541556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.541556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.141556 (E_RNA) where: Base-Base interactions energy: -514.400 where: short stacking energy: -226.733 Base-Backbone interact. energy: -0.704 local terms energy: -222.038007 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: -140.400 (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: 73 Temperature: 1.300000 Total energy: -824.880403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.880403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.080403 (E_RNA) where: Base-Base interactions energy: -481.482 where: short stacking energy: -203.997 Base-Backbone interact. energy: -0.591 local terms energy: -206.007152 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: -136.800 (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: 73 Temperature: 1.350000 Total energy: -647.074476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.074476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.874476 (E_RNA) where: Base-Base interactions energy: -355.430 where: short stacking energy: -141.787 Base-Backbone interact. energy: -0.121 local terms energy: -194.323362 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -35.721 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: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1073.212927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.212927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.212927 (E_RNA) where: Base-Base interactions energy: -657.674 where: short stacking energy: -305.654 Base-Backbone interact. energy: -1.696 local terms energy: -278.842135 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -79.002 Dist. restrs. and SS energy: -135.000 (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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1027.578944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.578944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.578944 (E_RNA) where: Base-Base interactions energy: -598.881 where: short stacking energy: -261.495 Base-Backbone interact. energy: -1.322 local terms energy: -283.375772 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -63.121 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -71.687 Dist. restrs. and SS energy: -144.000 (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: 74 Temperature: 1.000000 Total energy: -1007.807182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.807182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.607182 (E_RNA) where: Base-Base interactions energy: -593.938 where: short stacking energy: -271.024 Base-Backbone interact. energy: -1.132 local terms energy: -270.537112 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -62.273 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -68.777 Dist. restrs. and SS energy: -142.200 (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: 74 Temperature: 1.050000 Total energy: -971.039032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.039032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.039032 (E_RNA) where: Base-Base interactions energy: -563.553 where: short stacking energy: -239.839 Base-Backbone interact. energy: -0.257 local terms energy: -263.229041 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -65.686 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -66.489 Dist. restrs. and SS energy: -144.000 (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: 74 Temperature: 1.100000 Total energy: -969.498858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.498858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.098858 (E_RNA) where: Base-Base interactions energy: -576.098 where: short stacking energy: -261.547 Base-Backbone interact. energy: 1.672 local terms energy: -254.672042 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -54.234 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -74.253 Dist. restrs. and SS energy: -140.400 (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: 74 Temperature: 1.150000 Total energy: -906.464010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.464010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.664010 (E_RNA) where: Base-Base interactions energy: -526.907 where: short stacking energy: -243.000 Base-Backbone interact. energy: -0.027 local terms energy: -269.729837 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -69.197 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: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -910.059983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.059983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.459983 (E_RNA) where: Base-Base interactions energy: -527.036 where: short stacking energy: -238.085 Base-Backbone interact. energy: -1.793 local terms energy: -242.631670 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -59.180 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -61.579 Dist. restrs. and SS energy: -138.600 (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: 74 Temperature: 1.250000 Total energy: -851.401757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.401757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.001757 (E_RNA) where: Base-Base interactions energy: -488.047 where: short stacking energy: -218.656 Base-Backbone interact. energy: -2.503 local terms energy: -220.451879 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: -140.400 (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: 74 Temperature: 1.300000 Total energy: -832.559915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.559915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.959915 (E_RNA) where: Base-Base interactions energy: -463.656 where: short stacking energy: -205.812 Base-Backbone interact. energy: 1.243 local terms energy: -231.546851 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: -138.600 (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: 74 Temperature: 1.350000 Total energy: -600.453760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.453760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.053760 (E_RNA) where: Base-Base interactions energy: -333.189 where: short stacking energy: -132.334 Base-Backbone interact. energy: -1.047 local terms energy: -170.817762 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -12.305 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: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1073.913808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.913808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.313808 (E_RNA) where: Base-Base interactions energy: -628.923 where: short stacking energy: -295.434 Base-Backbone interact. energy: -1.512 local terms energy: -304.878559 where: bonds (distance) C4'-P energy: -56.073 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -85.300 Dist. restrs. and SS energy: -138.600 (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: 75 Temperature: 0.950000 Total energy: -1023.840049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.840049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.440049 (E_RNA) where: Base-Base interactions energy: -595.557 where: short stacking energy: -265.392 Base-Backbone interact. energy: -0.548 local terms energy: -287.335674 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -58.510 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: -140.400 (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: 75 Temperature: 1.000000 Total energy: -987.000578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.000578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.000578 (E_RNA) where: Base-Base interactions energy: -565.152 where: short stacking energy: -253.363 Base-Backbone interact. energy: -1.057 local terms energy: -276.791815 where: bonds (distance) C4'-P energy: -59.606 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -72.627 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -972.174504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.174504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.974504 (E_RNA) where: Base-Base interactions energy: -551.575 where: short stacking energy: -227.749 Base-Backbone interact. energy: -1.776 local terms energy: -276.623320 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -58.303 flat angles C4'-P-C4' energy: -62.219 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -64.547 Dist. restrs. and SS energy: -142.200 (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: 75 Temperature: 1.100000 Total energy: -950.631159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.631159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.431159 (E_RNA) where: Base-Base interactions energy: -558.082 where: short stacking energy: -254.006 Base-Backbone interact. energy: -0.714 local terms energy: -249.634365 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -65.333 Dist. restrs. and SS energy: -142.200 (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: 75 Temperature: 1.150000 Total energy: -939.733999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.733999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.733999 (E_RNA) where: Base-Base interactions energy: -544.058 where: short stacking energy: -247.502 Base-Backbone interact. energy: -0.690 local terms energy: -250.986182 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -66.743 Dist. restrs. and SS energy: -144.000 (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: 75 Temperature: 1.200000 Total energy: -869.830808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.830808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.630808 (E_RNA) where: Base-Base interactions energy: -516.702 where: short stacking energy: -228.922 Base-Backbone interact. energy: -0.909 local terms energy: -237.019788 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -58.345 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: 75 Temperature: 1.250000 Total energy: -851.358236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.358236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.958236 (E_RNA) where: Base-Base interactions energy: -480.990 where: short stacking energy: -193.506 Base-Backbone interact. energy: -2.480 local terms energy: -227.489062 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: -140.400 (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: 75 Temperature: 1.300000 Total energy: -875.195552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.195552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.995552 (E_RNA) where: Base-Base interactions energy: -491.773 where: short stacking energy: -213.875 Base-Backbone interact. energy: -0.019 local terms energy: -241.204443 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: -142.200 (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: 75 Temperature: 1.350000 Total energy: -591.468944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.468944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.668944 (E_RNA) where: Base-Base interactions energy: -318.615 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.873 local terms energy: -171.180606 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -8.740 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: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1071.947865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.947865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.747865 (E_RNA) where: Base-Base interactions energy: -640.046 where: short stacking energy: -295.901 Base-Backbone interact. energy: 0.504 local terms energy: -290.205519 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -55.347 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -80.135 Dist. restrs. and SS energy: -142.200 (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: 76 Temperature: 0.950000 Total energy: -1020.235592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.235592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.035592 (E_RNA) where: Base-Base interactions energy: -598.133 where: short stacking energy: -263.834 Base-Backbone interact. energy: 0.829 local terms energy: -280.731764 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -69.638 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -996.283002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.283002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.283002 (E_RNA) where: Base-Base interactions energy: -585.347 where: short stacking energy: -258.075 Base-Backbone interact. energy: 3.909 local terms energy: -270.844823 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -71.202 Dist. restrs. and SS energy: -144.000 (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: 76 Temperature: 1.050000 Total energy: -984.668259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.668259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.468259 (E_RNA) where: Base-Base interactions energy: -574.484 where: short stacking energy: -266.403 Base-Backbone interact. energy: -1.199 local terms energy: -266.785090 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -70.415 Dist. restrs. and SS energy: -142.200 (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: 76 Temperature: 1.100000 Total energy: -950.476939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.476939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.076939 (E_RNA) where: Base-Base interactions energy: -555.822 where: short stacking energy: -249.386 Base-Backbone interact. energy: -0.489 local terms energy: -253.765896 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -64.688 Dist. restrs. and SS energy: -140.400 (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: 76 Temperature: 1.150000 Total energy: -935.311559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.311559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.911559 (E_RNA) where: Base-Base interactions energy: -554.647 where: short stacking energy: -221.409 Base-Backbone interact. energy: -0.883 local terms energy: -239.381469 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -63.070 Dist. restrs. and SS energy: -140.400 (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: 76 Temperature: 1.200000 Total energy: -865.156183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.156183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.156183 (E_RNA) where: Base-Base interactions energy: -512.285 where: short stacking energy: -222.787 Base-Backbone interact. energy: 0.545 local terms energy: -236.416501 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -65.059 Dist. restrs. and SS energy: -117.000 (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: 76 Temperature: 1.250000 Total energy: -819.262452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.262452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.062452 (E_RNA) where: Base-Base interactions energy: -476.419 where: short stacking energy: -195.510 Base-Backbone interact. energy: -0.295 local terms energy: -200.347658 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: -142.200 (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: 76 Temperature: 1.300000 Total energy: -827.752653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.752653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.352653 (E_RNA) where: Base-Base interactions energy: -489.256 where: short stacking energy: -212.000 Base-Backbone interact. energy: -1.508 local terms energy: -196.589422 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: -140.400 (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: 76 Temperature: 1.350000 Total energy: -613.453916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.453916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.453916 (E_RNA) where: Base-Base interactions energy: -332.936 where: short stacking energy: -126.574 Base-Backbone interact. energy: -1.263 local terms energy: -180.254619 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -13.467 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: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1092.614646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.614646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.214646 (E_RNA) where: Base-Base interactions energy: -655.674 where: short stacking energy: -292.947 Base-Backbone interact. energy: 0.066 local terms energy: -296.606201 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -63.004 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -85.359 Dist. restrs. and SS energy: -140.400 (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: 77 Temperature: 0.950000 Total energy: -1027.970478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.970478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.770478 (E_RNA) where: Base-Base interactions energy: -587.854 where: short stacking energy: -267.992 Base-Backbone interact. energy: -2.117 local terms energy: -295.800188 where: bonds (distance) C4'-P energy: -61.456 bonds (distance) P-C4' energy: -60.581 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -45.527 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -997.741338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.741338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.141338 (E_RNA) where: Base-Base interactions energy: -579.098 where: short stacking energy: -265.407 Base-Backbone interact. energy: 1.577 local terms energy: -281.620209 where: bonds (distance) C4'-P energy: -65.970 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -65.492 Dist. restrs. and SS energy: -138.600 (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: 77 Temperature: 1.050000 Total energy: -976.139487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.139487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.139487 (E_RNA) where: Base-Base interactions energy: -579.044 where: short stacking energy: -255.853 Base-Backbone interact. energy: -1.274 local terms energy: -251.821862 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -65.040 Dist. restrs. and SS energy: -144.000 (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: 77 Temperature: 1.100000 Total energy: -934.890339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.890339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.490339 (E_RNA) where: Base-Base interactions energy: -545.286 where: short stacking energy: -245.213 Base-Backbone interact. energy: -1.171 local terms energy: -248.033567 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -65.799 Dist. restrs. and SS energy: -140.400 (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: 77 Temperature: 1.150000 Total energy: -907.712402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.712402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.312402 (E_RNA) where: Base-Base interactions energy: -502.974 where: short stacking energy: -210.697 Base-Backbone interact. energy: 0.006 local terms energy: -264.344425 where: bonds (distance) C4'-P energy: -60.471 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -57.653 Dist. restrs. and SS energy: -140.400 (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: -885.586504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.586504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.986504 (E_RNA) where: Base-Base interactions energy: -531.119 where: short stacking energy: -246.746 Base-Backbone interact. energy: -0.556 local terms energy: -251.311310 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -58.191 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -66.911 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: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -851.503613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.503613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.903613 (E_RNA) where: Base-Base interactions energy: -488.737 where: short stacking energy: -190.130 Base-Backbone interact. energy: -0.688 local terms energy: -223.478003 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: -138.600 (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: 77 Temperature: 1.300000 Total energy: -851.294932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.294932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.294932 (E_RNA) where: Base-Base interactions energy: -472.870 where: short stacking energy: -195.977 Base-Backbone interact. energy: 0.161 local terms energy: -234.586064 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: -144.000 (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: 77 Temperature: 1.350000 Total energy: -616.754578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.754578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.754578 (E_RNA) where: Base-Base interactions energy: -324.476 where: short stacking energy: -140.808 Base-Backbone interact. energy: 0.857 local terms energy: -194.134943 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -57.795 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -17.999 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: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1087.161731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.161731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.161731 (E_RNA) where: Base-Base interactions energy: -658.047 where: short stacking energy: -282.530 Base-Backbone interact. energy: -2.582 local terms energy: -282.532810 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -59.930 flat angles C4'-P-C4' energy: -63.645 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -73.958 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1015.502704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.502704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.302704 (E_RNA) where: Base-Base interactions energy: -590.735 where: short stacking energy: -270.964 Base-Backbone interact. energy: -0.779 local terms energy: -281.788943 where: bonds (distance) C4'-P energy: -62.441 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -62.594 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -75.949 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -995.949425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.949425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.549425 (E_RNA) where: Base-Base interactions energy: -577.152 where: short stacking energy: -244.468 Base-Backbone interact. energy: 0.089 local terms energy: -278.485947 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -56.894 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -67.399 Dist. restrs. and SS energy: -140.400 (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: 78 Temperature: 1.050000 Total energy: -986.474706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.474706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.074706 (E_RNA) where: Base-Base interactions energy: -575.016 where: short stacking energy: -244.653 Base-Backbone interact. energy: -1.186 local terms energy: -269.872935 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -66.831 Dist. restrs. and SS energy: -140.400 (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: 78 Temperature: 1.100000 Total energy: -943.477862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.477862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.277862 (E_RNA) where: Base-Base interactions energy: -539.985 where: short stacking energy: -235.175 Base-Backbone interact. energy: -0.614 local terms energy: -260.678957 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -67.353 Dist. restrs. and SS energy: -142.200 (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: 78 Temperature: 1.150000 Total energy: -883.361963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.361963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.361963 (E_RNA) where: Base-Base interactions energy: -491.955 where: short stacking energy: -220.783 Base-Backbone interact. energy: -1.616 local terms energy: -245.790962 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: -144.000 (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: 78 Temperature: 1.200000 Total energy: -886.823850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.823850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.823850 (E_RNA) where: Base-Base interactions energy: -501.309 where: short stacking energy: -221.823 Base-Backbone interact. energy: -1.288 local terms energy: -240.227281 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -53.707 Dist. restrs. and SS energy: -144.000 (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: 78 Temperature: 1.250000 Total energy: -847.533035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.533035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.333035 (E_RNA) where: Base-Base interactions energy: -493.871 where: short stacking energy: -235.716 Base-Backbone interact. energy: -0.687 local terms energy: -246.774784 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -66.923 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: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -846.167043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.167043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.167043 (E_RNA) where: Base-Base interactions energy: -490.394 where: short stacking energy: -209.928 Base-Backbone interact. energy: 0.119 local terms energy: -211.892257 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: -144.000 (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: 78 Temperature: 1.350000 Total energy: -599.525183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.525183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.925183 (E_RNA) where: Base-Base interactions energy: -330.269 where: short stacking energy: -142.181 Base-Backbone interact. energy: 6.427 local terms energy: -173.083504 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -16.834 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: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1087.577456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.577456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.577456 (E_RNA) where: Base-Base interactions energy: -640.750 where: short stacking energy: -274.467 Base-Backbone interact. energy: -3.261 local terms energy: -299.566452 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -48.017 tors. eta vs tors. theta energy: -73.900 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1015.632467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.632467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.632467 (E_RNA) where: Base-Base interactions energy: -598.270 where: short stacking energy: -264.962 Base-Backbone interact. energy: -1.544 local terms energy: -271.817835 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -72.970 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -996.270536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.270536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.070536 (E_RNA) where: Base-Base interactions energy: -569.253 where: short stacking energy: -258.845 Base-Backbone interact. energy: -1.549 local terms energy: -283.269423 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -45.197 tors. eta vs tors. theta energy: -72.826 Dist. restrs. and SS energy: -142.200 (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: 79 Temperature: 1.050000 Total energy: -983.166918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.166918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.166918 (E_RNA) where: Base-Base interactions energy: -547.107 where: short stacking energy: -258.622 Base-Backbone interact. energy: -0.878 local terms energy: -291.182349 where: bonds (distance) C4'-P energy: -55.436 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -62.646 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -75.493 Dist. restrs. and SS energy: -144.000 (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: 79 Temperature: 1.100000 Total energy: -945.952822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.952822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.952822 (E_RNA) where: Base-Base interactions energy: -546.301 where: short stacking energy: -234.843 Base-Backbone interact. energy: -2.234 local terms energy: -253.417943 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -65.846 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -914.932129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.932129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.132129 (E_RNA) where: Base-Base interactions energy: -525.495 where: short stacking energy: -223.178 Base-Backbone interact. energy: -1.957 local terms energy: -250.680832 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: -136.800 (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: 79 Temperature: 1.200000 Total energy: -910.504158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.504158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.704158 (E_RNA) where: Base-Base interactions energy: -527.012 where: short stacking energy: -225.813 Base-Backbone interact. energy: -0.923 local terms energy: -245.769726 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: -136.800 (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: 79 Temperature: 1.250000 Total energy: -847.141915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.141915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.941915 (E_RNA) where: Base-Base interactions energy: -492.996 where: short stacking energy: -217.062 Base-Backbone interact. energy: -2.083 local terms energy: -245.862308 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -60.066 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: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -839.588362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.588362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.588362 (E_RNA) where: Base-Base interactions energy: -472.156 where: short stacking energy: -185.201 Base-Backbone interact. energy: 0.080 local terms energy: -223.512214 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: -144.000 (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: 79 Temperature: 1.350000 Total energy: -623.025665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.025665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.625665 (E_RNA) where: Base-Base interactions energy: -330.936 where: short stacking energy: -132.890 Base-Backbone interact. energy: -1.406 local terms energy: -186.283252 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -14.558 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: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1089.142939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.142939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.142939 (E_RNA) where: Base-Base interactions energy: -644.232 where: short stacking energy: -278.462 Base-Backbone interact. energy: -1.631 local terms energy: -299.280075 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -63.261 flat angles P-C4'-P energy: -45.410 tors. eta vs tors. theta energy: -79.095 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1015.867685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.867685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.667685 (E_RNA) where: Base-Base interactions energy: -595.425 where: short stacking energy: -265.652 Base-Backbone interact. energy: -0.259 local terms energy: -277.983873 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -63.295 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -44.630 tors. eta vs tors. theta energy: -65.452 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1008.910606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.910606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.910606 (E_RNA) where: Base-Base interactions energy: -603.539 where: short stacking energy: -258.983 Base-Backbone interact. energy: -1.382 local terms energy: -259.989382 where: bonds (distance) C4'-P energy: -55.224 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -57.171 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -70.118 Dist. restrs. and SS energy: -144.000 (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: 80 Temperature: 1.050000 Total energy: -968.566799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.566799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.566799 (E_RNA) where: Base-Base interactions energy: -571.795 where: short stacking energy: -255.087 Base-Backbone interact. energy: -2.074 local terms energy: -250.697784 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -62.842 Dist. restrs. and SS energy: -144.000 (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: 80 Temperature: 1.100000 Total energy: -924.293440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.293440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.093440 (E_RNA) where: Base-Base interactions energy: -531.561 where: short stacking energy: -219.210 Base-Backbone interact. energy: -0.525 local terms energy: -250.006710 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: -142.200 (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: 80 Temperature: 1.150000 Total energy: -933.770253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.770253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.170253 (E_RNA) where: Base-Base interactions energy: -556.994 where: short stacking energy: -256.372 Base-Backbone interact. energy: -0.655 local terms energy: -237.521162 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -57.956 Dist. restrs. and SS energy: -138.600 (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: 80 Temperature: 1.200000 Total energy: -879.653502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.653502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.053502 (E_RNA) where: Base-Base interactions energy: -512.453 where: short stacking energy: -232.364 Base-Backbone interact. energy: -0.293 local terms energy: -228.307012 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -55.911 Dist. restrs. and SS energy: -138.600 (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: 80 Temperature: 1.250000 Total energy: -870.672125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.672125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.672125 (E_RNA) where: Base-Base interactions energy: -515.653 where: short stacking energy: -236.349 Base-Backbone interact. energy: -0.470 local terms energy: -246.549301 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -65.538 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: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -849.459594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.459594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.059594 (E_RNA) where: Base-Base interactions energy: -482.185 where: short stacking energy: -209.870 Base-Backbone interact. energy: 0.650 local terms energy: -227.524754 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: -140.400 (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: 80 Temperature: 1.350000 Total energy: -609.721279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.721279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.521279 (E_RNA) where: Base-Base interactions energy: -336.091 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.045 local terms energy: -167.385407 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -35.854 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: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1103.427518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.427518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.427518 (E_RNA) where: Base-Base interactions energy: -678.600 where: short stacking energy: -284.671 Base-Backbone interact. energy: -0.898 local terms energy: -279.929557 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -62.716 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -74.801 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1026.626957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.626957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.626957 (E_RNA) where: Base-Base interactions energy: -611.751 where: short stacking energy: -270.248 Base-Backbone interact. energy: -0.432 local terms energy: -270.444037 where: bonds (distance) C4'-P energy: -60.022 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -69.288 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1022.855668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.855668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.855668 (E_RNA) where: Base-Base interactions energy: -598.900 where: short stacking energy: -270.142 Base-Backbone interact. energy: -1.156 local terms energy: -278.800103 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -75.258 Dist. restrs. and SS energy: -144.000 (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: 81 Temperature: 1.050000 Total energy: -972.850965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.850965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.650965 (E_RNA) where: Base-Base interactions energy: -553.192 where: short stacking energy: -240.471 Base-Backbone interact. energy: -0.770 local terms energy: -276.689138 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -66.717 Dist. restrs. and SS energy: -142.200 (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: 81 Temperature: 1.100000 Total energy: -954.820211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.820211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.620211 (E_RNA) where: Base-Base interactions energy: -570.887 where: short stacking energy: -262.149 Base-Backbone interact. energy: -2.631 local terms energy: -239.102108 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -69.462 Dist. restrs. and SS energy: -142.200 (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: 81 Temperature: 1.150000 Total energy: -888.488873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.488873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.488873 (E_RNA) where: Base-Base interactions energy: -496.584 where: short stacking energy: -221.458 Base-Backbone interact. energy: -1.898 local terms energy: -255.006562 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: -135.000 (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: 81 Temperature: 1.200000 Total energy: -867.972789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.972789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.572789 (E_RNA) where: Base-Base interactions energy: -511.802 where: short stacking energy: -213.218 Base-Backbone interact. energy: -0.982 local terms energy: -214.788767 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: -140.400 (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: 81 Temperature: 1.250000 Total energy: -830.891458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.891458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.491458 (E_RNA) where: Base-Base interactions energy: -489.938 where: short stacking energy: -221.359 Base-Backbone interact. energy: -2.439 local terms energy: -234.114677 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -65.459 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: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -828.145939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.145939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.745939 (E_RNA) where: Base-Base interactions energy: -492.080 where: short stacking energy: -203.166 Base-Backbone interact. energy: -1.445 local terms energy: -194.221250 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: -140.400 (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: 81 Temperature: 1.350000 Total energy: -611.615117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.615117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.415117 (E_RNA) where: Base-Base interactions energy: -339.472 where: short stacking energy: -137.575 Base-Backbone interact. energy: -0.334 local terms energy: -174.609563 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -24.843 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: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1092.545572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.545572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.145572 (E_RNA) where: Base-Base interactions energy: -658.481 where: short stacking energy: -268.202 Base-Backbone interact. energy: -1.645 local terms energy: -292.019889 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -65.662 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -77.590 Dist. restrs. and SS energy: -140.400 (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: 82 Temperature: 0.950000 Total energy: -1024.481411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.481411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.481411 (E_RNA) where: Base-Base interactions energy: -598.863 where: short stacking energy: -270.611 Base-Backbone interact. energy: -0.710 local terms energy: -280.908287 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -64.285 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -70.142 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1036.046863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.046863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.846863 (E_RNA) where: Base-Base interactions energy: -625.073 where: short stacking energy: -267.687 Base-Backbone interact. energy: -2.288 local terms energy: -266.486216 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -71.040 Dist. restrs. and SS energy: -142.200 (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: 82 Temperature: 1.050000 Total energy: -985.649312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.649312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.449312 (E_RNA) where: Base-Base interactions energy: -569.944 where: short stacking energy: -250.773 Base-Backbone interact. energy: -1.085 local terms energy: -272.420499 where: bonds (distance) C4'-P energy: -52.394 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -69.657 Dist. restrs. and SS energy: -142.200 (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: 82 Temperature: 1.100000 Total energy: -956.307791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.307791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.307791 (E_RNA) where: Base-Base interactions energy: -561.449 where: short stacking energy: -243.933 Base-Backbone interact. energy: -3.632 local terms energy: -247.227408 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -66.692 Dist. restrs. and SS energy: -144.000 (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: 82 Temperature: 1.150000 Total energy: -907.552477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.552477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.352477 (E_RNA) where: Base-Base interactions energy: -529.106 where: short stacking energy: -231.484 Base-Backbone interact. energy: 0.785 local terms energy: -237.031209 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: -142.200 (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: 82 Temperature: 1.200000 Total energy: -889.603899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.603899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.203899 (E_RNA) where: Base-Base interactions energy: -516.365 where: short stacking energy: -241.496 Base-Backbone interact. energy: -0.404 local terms energy: -232.435028 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -64.280 Dist. restrs. and SS energy: -140.400 (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: 82 Temperature: 1.250000 Total energy: -817.204531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.204531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.004531 (E_RNA) where: Base-Base interactions energy: -481.986 where: short stacking energy: -219.563 Base-Backbone interact. energy: 0.334 local terms energy: -229.351697 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -55.580 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: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -843.809370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.809370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.209370 (E_RNA) where: Base-Base interactions energy: -487.483 where: short stacking energy: -216.949 Base-Backbone interact. energy: -0.298 local terms energy: -217.428443 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: -138.600 (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: 82 Temperature: 1.350000 Total energy: -604.040984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.040984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.640984 (E_RNA) where: Base-Base interactions energy: -339.415 where: short stacking energy: -143.557 Base-Backbone interact. energy: -0.189 local terms energy: -169.036328 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -11.977 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: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1083.751659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.751659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.551659 (E_RNA) where: Base-Base interactions energy: -671.066 where: short stacking energy: -271.317 Base-Backbone interact. energy: -2.040 local terms energy: -268.445763 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -75.730 Dist. restrs. and SS energy: -142.200 (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: 83 Temperature: 0.950000 Total energy: -1019.223685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.223685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.023685 (E_RNA) where: Base-Base interactions energy: -591.146 where: short stacking energy: -260.275 Base-Backbone interact. energy: -3.040 local terms energy: -282.838348 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -68.815 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1005.525951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.525951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.925951 (E_RNA) where: Base-Base interactions energy: -599.777 where: short stacking energy: -266.528 Base-Backbone interact. energy: 0.838 local terms energy: -267.986680 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -61.659 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -64.786 Dist. restrs. and SS energy: -138.600 (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: 83 Temperature: 1.050000 Total energy: -963.860528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.860528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.860528 (E_RNA) where: Base-Base interactions energy: -571.281 where: short stacking energy: -252.396 Base-Backbone interact. energy: -0.759 local terms energy: -247.820685 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -61.946 Dist. restrs. and SS energy: -144.000 (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: 83 Temperature: 1.100000 Total energy: -967.585052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.585052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.185052 (E_RNA) where: Base-Base interactions energy: -563.489 where: short stacking energy: -256.513 Base-Backbone interact. energy: -1.291 local terms energy: -262.405419 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -72.273 Dist. restrs. and SS energy: -140.400 (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: 83 Temperature: 1.150000 Total energy: -919.646053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.646053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.446053 (E_RNA) where: Base-Base interactions energy: -535.786 where: short stacking energy: -219.004 Base-Backbone interact. energy: -0.755 local terms energy: -240.904176 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: -142.200 (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: 83 Temperature: 1.200000 Total energy: -878.960183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.960183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.560183 (E_RNA) where: Base-Base interactions energy: -507.623 where: short stacking energy: -245.475 Base-Backbone interact. energy: 0.014 local terms energy: -230.951298 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -61.169 Dist. restrs. and SS energy: -140.400 (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: 83 Temperature: 1.250000 Total energy: -831.746127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.746127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.346127 (E_RNA) where: Base-Base interactions energy: -481.077 where: short stacking energy: -197.559 Base-Backbone interact. energy: -0.909 local terms energy: -209.360233 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: -140.400 (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: 83 Temperature: 1.300000 Total energy: -804.000210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.000210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.000210 (E_RNA) where: Base-Base interactions energy: -466.021 where: short stacking energy: -203.931 Base-Backbone interact. energy: -0.567 local terms energy: -229.412978 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -57.007 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: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -587.549390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.549390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.949390 (E_RNA) where: Base-Base interactions energy: -310.177 where: short stacking energy: -128.632 Base-Backbone interact. energy: -1.503 local terms energy: -173.269806 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -17.489 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: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1079.049696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.049696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.049696 (E_RNA) where: Base-Base interactions energy: -657.754 where: short stacking energy: -280.487 Base-Backbone interact. energy: -4.922 local terms energy: -272.373780 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -77.777 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1032.385679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.385679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.985679 (E_RNA) where: Base-Base interactions energy: -610.471 where: short stacking energy: -275.468 Base-Backbone interact. energy: -1.340 local terms energy: -280.175280 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -61.443 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -76.252 Dist. restrs. and SS energy: -140.400 (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: 84 Temperature: 1.000000 Total energy: -977.549031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.549031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.549031 (E_RNA) where: Base-Base interactions energy: -569.077 where: short stacking energy: -257.694 Base-Backbone interact. energy: -1.540 local terms energy: -262.932039 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -66.991 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -989.144744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.144744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.944744 (E_RNA) where: Base-Base interactions energy: -590.143 where: short stacking energy: -249.778 Base-Backbone interact. energy: -0.430 local terms energy: -256.372314 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -56.311 flat angles C4'-P-C4' energy: -61.208 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -71.694 Dist. restrs. and SS energy: -142.200 (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: 84 Temperature: 1.100000 Total energy: -947.095553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.095553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.895553 (E_RNA) where: Base-Base interactions energy: -553.009 where: short stacking energy: -234.242 Base-Backbone interact. energy: -1.092 local terms energy: -250.794345 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -62.160 Dist. restrs. and SS energy: -142.200 (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: 84 Temperature: 1.150000 Total energy: -914.633913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.633913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.033913 (E_RNA) where: Base-Base interactions energy: -519.569 where: short stacking energy: -226.482 Base-Backbone interact. energy: -0.234 local terms energy: -256.231300 where: bonds (distance) C4'-P energy: -57.266 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -61.459 Dist. restrs. and SS energy: -138.600 (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: 84 Temperature: 1.200000 Total energy: -899.230202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.230202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.230202 (E_RNA) where: Base-Base interactions energy: -523.677 where: short stacking energy: -228.001 Base-Backbone interact. energy: -0.253 local terms energy: -231.300155 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -61.090 Dist. restrs. and SS energy: -144.000 (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: 84 Temperature: 1.250000 Total energy: -862.009398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.009398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.809398 (E_RNA) where: Base-Base interactions energy: -494.528 where: short stacking energy: -209.016 Base-Backbone interact. energy: -0.488 local terms energy: -224.793200 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: -142.200 (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: 84 Temperature: 1.300000 Total energy: -729.026085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.026085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.026085 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -182.406 Base-Backbone interact. energy: -0.368 local terms energy: -216.502093 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -46.300 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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -685.333631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.333631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.333631 (E_RNA) where: Base-Base interactions energy: -381.511 where: short stacking energy: -156.668 Base-Backbone interact. energy: -2.461 local terms energy: -193.361550 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -29.180 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: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1091.952643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.952643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.952643 (E_RNA) where: Base-Base interactions energy: -657.979 where: short stacking energy: -275.077 Base-Backbone interact. energy: -3.411 local terms energy: -286.562510 where: bonds (distance) C4'-P energy: -57.311 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -62.303 flat angles P-C4'-P energy: -43.499 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1037.805287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.805287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.405287 (E_RNA) where: Base-Base interactions energy: -613.396 where: short stacking energy: -282.607 Base-Backbone interact. energy: -2.588 local terms energy: -281.420966 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -75.045 Dist. restrs. and SS energy: -140.400 (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: 85 Temperature: 1.000000 Total energy: -1008.573977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.573977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.373977 (E_RNA) where: Base-Base interactions energy: -592.387 where: short stacking energy: -264.249 Base-Backbone interact. energy: -1.571 local terms energy: -272.415291 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -55.520 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -72.117 Dist. restrs. and SS energy: -142.200 (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: 85 Temperature: 1.050000 Total energy: -966.821177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.821177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.621177 (E_RNA) where: Base-Base interactions energy: -567.848 where: short stacking energy: -237.343 Base-Backbone interact. energy: 0.713 local terms energy: -257.485812 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -60.071 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -61.168 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -944.271000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.271000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.271000 (E_RNA) where: Base-Base interactions energy: -544.820 where: short stacking energy: -227.241 Base-Backbone interact. energy: -3.498 local terms energy: -251.952779 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -59.068 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -926.157912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.157912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.957912 (E_RNA) where: Base-Base interactions energy: -540.797 where: short stacking energy: -228.887 Base-Backbone interact. energy: -0.016 local terms energy: -243.145044 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -62.973 Dist. restrs. and SS energy: -142.200 (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: 85 Temperature: 1.200000 Total energy: -907.774161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.774161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.374161 (E_RNA) where: Base-Base interactions energy: -521.119 where: short stacking energy: -227.899 Base-Backbone interact. energy: -1.541 local terms energy: -244.713918 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: -140.400 (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: 85 Temperature: 1.250000 Total energy: -878.309818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.309818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.909818 (E_RNA) where: Base-Base interactions energy: -508.934 where: short stacking energy: -215.874 Base-Backbone interact. energy: -1.894 local terms energy: -227.082276 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -56.180 Dist. restrs. and SS energy: -140.400 (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: 85 Temperature: 1.300000 Total energy: -703.596046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.596046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.196046 (E_RNA) where: Base-Base interactions energy: -390.134 where: short stacking energy: -181.962 Base-Backbone interact. energy: -1.522 local terms energy: -207.540659 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -37.763 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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -702.421635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.421635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.821635 (E_RNA) where: Base-Base interactions energy: -401.635 where: short stacking energy: -168.305 Base-Backbone interact. energy: -1.512 local terms energy: -196.674487 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -34.670 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: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1084.844088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.844088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.844088 (E_RNA) where: Base-Base interactions energy: -637.350 where: short stacking energy: -279.378 Base-Backbone interact. energy: -1.225 local terms energy: -302.268863 where: bonds (distance) C4'-P energy: -62.104 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -63.836 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -79.981 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1020.353578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.353578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.353578 (E_RNA) where: Base-Base interactions energy: -599.323 where: short stacking energy: -267.350 Base-Backbone interact. energy: -1.992 local terms energy: -275.038402 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -61.922 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -69.393 Dist. restrs. and SS energy: -144.000 (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: 86 Temperature: 1.000000 Total energy: -965.088111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.088111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.888111 (E_RNA) where: Base-Base interactions energy: -561.592 where: short stacking energy: -253.969 Base-Backbone interact. energy: 0.159 local terms energy: -261.454821 where: bonds (distance) C4'-P energy: -54.565 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -70.036 Dist. restrs. and SS energy: -142.200 (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: 86 Temperature: 1.050000 Total energy: -975.920323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.920323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.720323 (E_RNA) where: Base-Base interactions energy: -579.942 where: short stacking energy: -243.722 Base-Backbone interact. energy: -1.412 local terms energy: -252.366800 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -62.668 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -957.986030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.986030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.786030 (E_RNA) where: Base-Base interactions energy: -567.337 where: short stacking energy: -230.623 Base-Backbone interact. energy: -2.706 local terms energy: -245.743380 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -57.775 Dist. restrs. and SS energy: -142.200 (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: 86 Temperature: 1.150000 Total energy: -904.927097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.927097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.927097 (E_RNA) where: Base-Base interactions energy: -521.202 where: short stacking energy: -227.971 Base-Backbone interact. energy: -0.916 local terms energy: -238.809611 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: -144.000 (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: 86 Temperature: 1.200000 Total energy: -860.940124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.940124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.940124 (E_RNA) where: Base-Base interactions energy: -500.143 where: short stacking energy: -219.189 Base-Backbone interact. energy: -0.362 local terms energy: -216.435593 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: -144.000 (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: 86 Temperature: 1.250000 Total energy: -848.609215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.609215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.209215 (E_RNA) where: Base-Base interactions energy: -493.419 where: short stacking energy: -207.323 Base-Backbone interact. energy: 0.077 local terms energy: -214.866849 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -56.096 Dist. restrs. and SS energy: -140.400 (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: 86 Temperature: 1.300000 Total energy: -698.407114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.407114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.207114 (E_RNA) where: Base-Base interactions energy: -394.576 where: short stacking energy: -179.828 Base-Backbone interact. energy: -4.499 local terms energy: -202.131597 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -40.438 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: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -765.626716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.626716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.026716 (E_RNA) where: Base-Base interactions energy: -423.968 where: short stacking energy: -180.260 Base-Backbone interact. energy: -1.562 local terms energy: -210.497192 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: -129.600 (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: 87 Temperature: 0.900000 Total energy: -1104.823668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.823668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.823668 (E_RNA) where: Base-Base interactions energy: -661.008 where: short stacking energy: -282.979 Base-Backbone interact. energy: -1.748 local terms energy: -298.067800 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -48.322 tors. eta vs tors. theta energy: -74.923 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1001.586653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.586653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.386653 (E_RNA) where: Base-Base interactions energy: -602.977 where: short stacking energy: -263.395 Base-Backbone interact. energy: -0.187 local terms energy: -256.222665 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -69.848 Dist. restrs. and SS energy: -142.200 (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: 87 Temperature: 1.000000 Total energy: -996.038326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.038326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.638326 (E_RNA) where: Base-Base interactions energy: -589.532 where: short stacking energy: -271.500 Base-Backbone interact. energy: -0.934 local terms energy: -265.172417 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -43.302 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: -140.400 (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: 87 Temperature: 1.050000 Total energy: -971.462298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.462298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.462298 (E_RNA) where: Base-Base interactions energy: -554.571 where: short stacking energy: -256.593 Base-Backbone interact. energy: -0.652 local terms energy: -272.239480 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -55.740 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -72.224 Dist. restrs. and SS energy: -144.000 (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: 87 Temperature: 1.100000 Total energy: -946.360322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.360322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.160322 (E_RNA) where: Base-Base interactions energy: -534.180 where: short stacking energy: -238.453 Base-Backbone interact. energy: 0.492 local terms energy: -270.471925 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -64.248 Dist. restrs. and SS energy: -142.200 (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: 87 Temperature: 1.150000 Total energy: -921.300595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.300595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.900595 (E_RNA) where: Base-Base interactions energy: -553.707 where: short stacking energy: -240.982 Base-Backbone interact. energy: 4.549 local terms energy: -231.742713 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -55.537 Dist. restrs. and SS energy: -140.400 (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: 87 Temperature: 1.200000 Total energy: -918.791064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.791064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.591064 (E_RNA) where: Base-Base interactions energy: -540.575 where: short stacking energy: -235.825 Base-Backbone interact. energy: 0.676 local terms energy: -236.692105 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -66.956 Dist. restrs. and SS energy: -142.200 (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: 87 Temperature: 1.250000 Total energy: -843.363262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.363262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.363262 (E_RNA) where: Base-Base interactions energy: -479.280 where: short stacking energy: -196.880 Base-Backbone interact. energy: -1.734 local terms energy: -218.349890 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: -144.000 (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: 87 Temperature: 1.300000 Total energy: -703.601829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.601829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.801829 (E_RNA) where: Base-Base interactions energy: -387.318 where: short stacking energy: -180.544 Base-Backbone interact. energy: -1.549 local terms energy: -213.935013 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -31.569 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: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -753.323944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.323944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.723944 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -183.473 Base-Backbone interact. energy: -1.356 local terms energy: -200.447359 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -47.157 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: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1091.472092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.472092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.472092 (E_RNA) where: Base-Base interactions energy: -656.318 where: short stacking energy: -261.612 Base-Backbone interact. energy: -2.647 local terms energy: -288.507683 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -61.775 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -73.534 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1018.678327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.678327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.278327 (E_RNA) where: Base-Base interactions energy: -598.129 where: short stacking energy: -271.392 Base-Backbone interact. energy: -1.257 local terms energy: -278.892328 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -50.877 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: -140.400 (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: 88 Temperature: 1.000000 Total energy: -994.692200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.692200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.892200 (E_RNA) where: Base-Base interactions energy: -582.834 where: short stacking energy: -262.725 Base-Backbone interact. energy: -1.434 local terms energy: -273.624236 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -70.341 Dist. restrs. and SS energy: -136.800 (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: 88 Temperature: 1.050000 Total energy: -964.592424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.592424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.592424 (E_RNA) where: Base-Base interactions energy: -561.153 where: short stacking energy: -251.304 Base-Backbone interact. energy: -1.316 local terms energy: -258.123097 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -66.057 Dist. restrs. and SS energy: -144.000 (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: 88 Temperature: 1.100000 Total energy: -959.527029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.527029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.527029 (E_RNA) where: Base-Base interactions energy: -560.388 where: short stacking energy: -249.633 Base-Backbone interact. energy: -1.181 local terms energy: -253.958035 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -66.474 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -919.777314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.777314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.777314 (E_RNA) where: Base-Base interactions energy: -526.713 where: short stacking energy: -237.137 Base-Backbone interact. energy: -0.492 local terms energy: -248.573124 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -66.677 Dist. restrs. and SS energy: -144.000 (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: 88 Temperature: 1.200000 Total energy: -890.229354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.229354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.829354 (E_RNA) where: Base-Base interactions energy: -508.528 where: short stacking energy: -219.148 Base-Backbone interact. energy: -1.036 local terms energy: -240.264663 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -59.270 Dist. restrs. and SS energy: -140.400 (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: 88 Temperature: 1.250000 Total energy: -864.457021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.457021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.657021 (E_RNA) where: Base-Base interactions energy: -510.082 where: short stacking energy: -219.753 Base-Backbone interact. energy: 2.001 local terms energy: -219.575987 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -58.643 Dist. restrs. and SS energy: -136.800 (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: 88 Temperature: 1.300000 Total energy: -785.690520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.690520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.490520 (E_RNA) where: Base-Base interactions energy: -439.522 where: short stacking energy: -183.313 Base-Backbone interact. energy: 1.336 local terms energy: -214.303788 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: -133.200 (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: 88 Temperature: 1.350000 Total energy: -690.224806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.224806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.224806 (E_RNA) where: Base-Base interactions energy: -392.758 where: short stacking energy: -185.546 Base-Backbone interact. energy: -0.219 local terms energy: -198.247757 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -37.526 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: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1094.403592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.403592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.203592 (E_RNA) where: Base-Base interactions energy: -668.594 where: short stacking energy: -277.108 Base-Backbone interact. energy: -3.355 local terms energy: -280.254716 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -76.574 Dist. restrs. and SS energy: -142.200 (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: 89 Temperature: 0.950000 Total energy: -1020.030720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.030720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.030720 (E_RNA) where: Base-Base interactions energy: -584.521 where: short stacking energy: -269.245 Base-Backbone interact. energy: 1.220 local terms energy: -292.729709 where: bonds (distance) C4'-P energy: -58.139 bonds (distance) P-C4' energy: -59.474 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -73.378 Dist. restrs. and SS energy: -144.000 (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: 89 Temperature: 1.000000 Total energy: -1014.964303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.964303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.964303 (E_RNA) where: Base-Base interactions energy: -603.576 where: short stacking energy: -245.112 Base-Backbone interact. energy: -0.814 local terms energy: -266.574044 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -55.537 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -66.377 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -962.627185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.627185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.427185 (E_RNA) where: Base-Base interactions energy: -544.581 where: short stacking energy: -242.157 Base-Backbone interact. energy: -1.759 local terms energy: -274.087844 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -60.086 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -41.065 tors. eta vs tors. theta energy: -66.028 Dist. restrs. and SS energy: -142.200 (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: 89 Temperature: 1.100000 Total energy: -952.500285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.500285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.300285 (E_RNA) where: Base-Base interactions energy: -542.541 where: short stacking energy: -252.981 Base-Backbone interact. energy: -1.521 local terms energy: -266.238102 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -61.916 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -66.563 Dist. restrs. and SS energy: -142.200 (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: 89 Temperature: 1.150000 Total energy: -901.480723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.480723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.280723 (E_RNA) where: Base-Base interactions energy: -508.981 where: short stacking energy: -224.285 Base-Backbone interact. energy: -0.682 local terms energy: -249.617583 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: -142.200 (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: 89 Temperature: 1.200000 Total energy: -883.686250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.686250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.886250 (E_RNA) where: Base-Base interactions energy: -518.358 where: short stacking energy: -220.556 Base-Backbone interact. energy: -0.005 local terms energy: -228.523103 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: -136.800 (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: 89 Temperature: 1.250000 Total energy: -884.908715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.908715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.508715 (E_RNA) where: Base-Base interactions energy: -495.530 where: short stacking energy: -210.467 Base-Backbone interact. energy: -0.870 local terms energy: -248.108179 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -63.737 Dist. restrs. and SS energy: -140.400 (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: 89 Temperature: 1.300000 Total energy: -828.269315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.269315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.269315 (E_RNA) where: Base-Base interactions energy: -461.269 where: short stacking energy: -203.091 Base-Backbone interact. energy: -1.370 local terms energy: -230.629899 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -63.124 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: -135.000 (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: 89 Temperature: 1.350000 Total energy: -680.355551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.355551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.555551 (E_RNA) where: Base-Base interactions energy: -393.221 where: short stacking energy: -156.652 Base-Backbone interact. energy: 1.313 local terms energy: -178.647826 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -29.819 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: 90 Temperature: 0.900000 Total energy: -1096.538489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.538489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.538489 (E_RNA) where: Base-Base interactions energy: -660.096 where: short stacking energy: -274.338 Base-Backbone interact. energy: -1.407 local terms energy: -291.035140 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -57.697 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -75.976 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1023.700538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.700538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.500538 (E_RNA) where: Base-Base interactions energy: -594.837 where: short stacking energy: -266.548 Base-Backbone interact. energy: -1.118 local terms energy: -285.545101 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -43.658 tors. eta vs tors. theta energy: -75.589 Dist. restrs. and SS energy: -142.200 (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: 90 Temperature: 1.000000 Total energy: -1015.906316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.906316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.506316 (E_RNA) where: Base-Base interactions energy: -604.319 where: short stacking energy: -248.773 Base-Backbone interact. energy: 0.192 local terms energy: -271.378754 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -63.533 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: -140.400 (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: 90 Temperature: 1.050000 Total energy: -994.463798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.463798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.463798 (E_RNA) where: Base-Base interactions energy: -574.723 where: short stacking energy: -265.043 Base-Backbone interact. energy: -0.908 local terms energy: -274.832285 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -58.977 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -71.349 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -927.093907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.093907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.093907 (E_RNA) where: Base-Base interactions energy: -531.331 where: short stacking energy: -235.669 Base-Backbone interact. energy: 0.302 local terms energy: -252.064670 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -63.462 Dist. restrs. and SS energy: -144.000 (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: 90 Temperature: 1.150000 Total energy: -920.391859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.391859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.391859 (E_RNA) where: Base-Base interactions energy: -524.874 where: short stacking energy: -236.023 Base-Backbone interact. energy: -0.622 local terms energy: -250.896042 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -65.110 Dist. restrs. and SS energy: -144.000 (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: 90 Temperature: 1.200000 Total energy: -896.388806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.388806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.388806 (E_RNA) where: Base-Base interactions energy: -522.564 where: short stacking energy: -231.614 Base-Backbone interact. energy: -0.225 local terms energy: -229.600070 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -62.631 Dist. restrs. and SS energy: -144.000 (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: 90 Temperature: 1.250000 Total energy: -870.525969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.525969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.525969 (E_RNA) where: Base-Base interactions energy: -508.004 where: short stacking energy: -225.549 Base-Backbone interact. energy: -1.112 local terms energy: -226.409440 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -59.250 Dist. restrs. and SS energy: -135.000 (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: 90 Temperature: 1.300000 Total energy: -823.874958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.874958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.874958 (E_RNA) where: Base-Base interactions energy: -461.989 where: short stacking energy: -186.770 Base-Backbone interact. energy: -0.486 local terms energy: -226.400146 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: -135.000 (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: 90 Temperature: 1.350000 Total energy: -684.684885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.684885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.484885 (E_RNA) where: Base-Base interactions energy: -371.190 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.705 local terms energy: -206.589762 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -31.012 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: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1103.233105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.233105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.033105 (E_RNA) where: Base-Base interactions energy: -666.215 where: short stacking energy: -278.413 Base-Backbone interact. energy: 0.886 local terms energy: -295.704047 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -61.816 flat angles C4'-P-C4' energy: -63.555 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -79.392 Dist. restrs. and SS energy: -142.200 (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: 91 Temperature: 0.950000 Total energy: -1028.588192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.588192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.588192 (E_RNA) where: Base-Base interactions energy: -595.973 where: short stacking energy: -263.267 Base-Backbone interact. energy: -1.341 local terms energy: -287.274273 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -64.497 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -76.270 Dist. restrs. and SS energy: -144.000 (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: 91 Temperature: 1.000000 Total energy: -1021.321611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.321611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.321611 (E_RNA) where: Base-Base interactions energy: -609.394 where: short stacking energy: -256.316 Base-Backbone interact. energy: -1.715 local terms energy: -266.212641 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -58.062 flat angles C4'-P-C4' energy: -58.083 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: -144.000 (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: 91 Temperature: 1.050000 Total energy: -972.851699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.851699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.851699 (E_RNA) where: Base-Base interactions energy: -572.573 where: short stacking energy: -249.500 Base-Backbone interact. energy: -0.884 local terms energy: -255.395101 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -67.627 Dist. restrs. and SS energy: -144.000 (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: 91 Temperature: 1.100000 Total energy: -932.665276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.665276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.465276 (E_RNA) where: Base-Base interactions energy: -519.884 where: short stacking energy: -223.278 Base-Backbone interact. energy: -1.272 local terms energy: -269.308764 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -45.540 tors. eta vs tors. theta energy: -67.140 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -924.181675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.181675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.981675 (E_RNA) where: Base-Base interactions energy: -534.913 where: short stacking energy: -235.668 Base-Backbone interact. energy: -2.470 local terms energy: -244.599102 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -57.323 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -917.853041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.853041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.053041 (E_RNA) where: Base-Base interactions energy: -518.865 where: short stacking energy: -220.775 Base-Backbone interact. energy: -3.240 local terms energy: -258.948524 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -61.790 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -841.915967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.915967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.715967 (E_RNA) where: Base-Base interactions energy: -496.492 where: short stacking energy: -214.496 Base-Backbone interact. energy: -1.714 local terms energy: -201.510351 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: -142.200 (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: 91 Temperature: 1.300000 Total energy: -759.760435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.760435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.160435 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -179.007 Base-Backbone interact. energy: 0.889 local terms energy: -187.061489 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: -138.600 (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: 91 Temperature: 1.350000 Total energy: -673.904494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.904494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.704494 (E_RNA) where: Base-Base interactions energy: -383.894 where: short stacking energy: -160.787 Base-Backbone interact. energy: 0.192 local terms energy: -184.002803 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -40.717 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: 92 Temperature: 0.900000 Total energy: -1109.631135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.631135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.431135 (E_RNA) where: Base-Base interactions energy: -671.204 where: short stacking energy: -289.613 Base-Backbone interact. energy: -1.168 local terms energy: -295.058567 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -66.957 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -82.624 Dist. restrs. and SS energy: -142.200 (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: 92 Temperature: 0.950000 Total energy: -1013.879372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.879372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.879372 (E_RNA) where: Base-Base interactions energy: -590.685 where: short stacking energy: -260.240 Base-Backbone interact. energy: -2.040 local terms energy: -277.154602 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -52.279 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -45.909 tors. eta vs tors. theta energy: -64.918 Dist. restrs. and SS energy: -144.000 (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: 92 Temperature: 1.000000 Total energy: -1007.483709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.483709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.283709 (E_RNA) where: Base-Base interactions energy: -591.633 where: short stacking energy: -273.128 Base-Backbone interact. energy: -1.562 local terms energy: -272.088578 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -45.211 tors. eta vs tors. theta energy: -75.609 Dist. restrs. and SS energy: -142.200 (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: 92 Temperature: 1.050000 Total energy: -947.709400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.709400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.309400 (E_RNA) where: Base-Base interactions energy: -536.702 where: short stacking energy: -246.749 Base-Backbone interact. energy: -2.969 local terms energy: -267.638049 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -63.394 Dist. restrs. and SS energy: -140.400 (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: 92 Temperature: 1.100000 Total energy: -935.830392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.830392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.830392 (E_RNA) where: Base-Base interactions energy: -541.669 where: short stacking energy: -241.677 Base-Backbone interact. energy: 1.066 local terms energy: -251.226866 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -56.264 Dist. restrs. and SS energy: -144.000 (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: 92 Temperature: 1.150000 Total energy: -936.864145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.864145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.264145 (E_RNA) where: Base-Base interactions energy: -545.428 where: short stacking energy: -243.802 Base-Backbone interact. energy: -1.757 local terms energy: -251.079139 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -67.400 Dist. restrs. and SS energy: -138.600 (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: 92 Temperature: 1.200000 Total energy: -914.281614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.281614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.881614 (E_RNA) where: Base-Base interactions energy: -527.942 where: short stacking energy: -234.769 Base-Backbone interact. energy: -0.136 local terms energy: -245.803463 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -68.525 Dist. restrs. and SS energy: -140.400 (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: 92 Temperature: 1.250000 Total energy: -831.666108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.666108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.066108 (E_RNA) where: Base-Base interactions energy: -478.102 where: short stacking energy: -205.479 Base-Backbone interact. energy: -0.787 local terms energy: -214.177763 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: -138.600 (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: 92 Temperature: 1.300000 Total energy: -835.061512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.061512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.261512 (E_RNA) where: Base-Base interactions energy: -475.515 where: short stacking energy: -198.048 Base-Backbone interact. energy: -3.525 local terms energy: -219.222203 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: -136.800 (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: 92 Temperature: 1.350000 Total energy: -674.387248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.387248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.987248 (E_RNA) where: Base-Base interactions energy: -378.610 where: short stacking energy: -163.795 Base-Backbone interact. energy: -2.319 local terms energy: -189.058771 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -33.508 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: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1110.982542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.982542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.982542 (E_RNA) where: Base-Base interactions energy: -677.135 where: short stacking energy: -288.355 Base-Backbone interact. energy: -2.853 local terms energy: -286.995406 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -83.720 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1023.112089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.112089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.112089 (E_RNA) where: Base-Base interactions energy: -614.468 where: short stacking energy: -278.256 Base-Backbone interact. energy: 0.801 local terms energy: -265.445228 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -63.910 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -67.858 Dist. restrs. and SS energy: -144.000 (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: 93 Temperature: 1.000000 Total energy: -1027.214840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.214840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.814840 (E_RNA) where: Base-Base interactions energy: -602.170 where: short stacking energy: -261.273 Base-Backbone interact. energy: -1.107 local terms energy: -283.537649 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -58.217 flat angles C4'-P-C4' energy: -63.224 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -71.424 Dist. restrs. and SS energy: -140.400 (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: 93 Temperature: 1.050000 Total energy: -947.900701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.900701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.700701 (E_RNA) where: Base-Base interactions energy: -542.456 where: short stacking energy: -233.750 Base-Backbone interact. energy: -0.986 local terms energy: -262.259204 where: bonds (distance) C4'-P energy: -61.689 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -59.833 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -941.220535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.220535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.820535 (E_RNA) where: Base-Base interactions energy: -541.224 where: short stacking energy: -241.689 Base-Backbone interact. energy: -1.822 local terms energy: -257.773881 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -62.626 Dist. restrs. and SS energy: -140.400 (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: 93 Temperature: 1.150000 Total energy: -932.161373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.161373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.961373 (E_RNA) where: Base-Base interactions energy: -552.613 where: short stacking energy: -242.160 Base-Backbone interact. energy: 8.565 local terms energy: -245.913950 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: -142.200 (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: 93 Temperature: 1.200000 Total energy: -898.743917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.743917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.543917 (E_RNA) where: Base-Base interactions energy: -527.369 where: short stacking energy: -225.608 Base-Backbone interact. energy: 1.216 local terms energy: -230.390671 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -62.825 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -852.404201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.404201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.204201 (E_RNA) where: Base-Base interactions energy: -494.595 where: short stacking energy: -207.964 Base-Backbone interact. energy: -0.728 local terms energy: -214.880670 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: -142.200 (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: 93 Temperature: 1.300000 Total energy: -815.838265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.838265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.438265 (E_RNA) where: Base-Base interactions energy: -468.852 where: short stacking energy: -189.503 Base-Backbone interact. energy: 0.150 local terms energy: -206.736106 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: -140.400 (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: 93 Temperature: 1.350000 Total energy: -677.195068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.195068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.195068 (E_RNA) where: Base-Base interactions energy: -388.272 where: short stacking energy: -156.833 Base-Backbone interact. energy: -1.093 local terms energy: -188.830354 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -24.010 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: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1102.681543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.681543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.481543 (E_RNA) where: Base-Base interactions energy: -673.038 where: short stacking energy: -281.444 Base-Backbone interact. energy: -2.091 local terms energy: -285.353279 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -60.639 flat angles C4'-P-C4' energy: -57.716 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -75.041 Dist. restrs. and SS energy: -142.200 (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: 94 Temperature: 0.950000 Total energy: -1026.261532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.261532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.061532 (E_RNA) where: Base-Base interactions energy: -596.870 where: short stacking energy: -266.458 Base-Backbone interact. energy: -1.106 local terms energy: -286.086313 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -57.839 flat angles C4'-P-C4' energy: -59.901 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -76.155 Dist. restrs. and SS energy: -142.200 (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: 94 Temperature: 1.000000 Total energy: -1008.165565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.165565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.965565 (E_RNA) where: Base-Base interactions energy: -585.725 where: short stacking energy: -263.914 Base-Backbone interact. energy: -0.014 local terms energy: -280.226781 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -62.864 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -70.901 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -975.043941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.043941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.643941 (E_RNA) where: Base-Base interactions energy: -565.934 where: short stacking energy: -252.963 Base-Backbone interact. energy: -1.964 local terms energy: -266.745663 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -66.905 Dist. restrs. and SS energy: -140.400 (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: 94 Temperature: 1.100000 Total energy: -966.595702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.595702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.395702 (E_RNA) where: Base-Base interactions energy: -564.316 where: short stacking energy: -258.770 Base-Backbone interact. energy: 0.800 local terms energy: -260.880175 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -69.965 Dist. restrs. and SS energy: -142.200 (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: 94 Temperature: 1.150000 Total energy: -946.798526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.798526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.798526 (E_RNA) where: Base-Base interactions energy: -554.312 where: short stacking energy: -253.891 Base-Backbone interact. energy: -0.726 local terms energy: -247.760024 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -61.991 Dist. restrs. and SS energy: -144.000 (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: 94 Temperature: 1.200000 Total energy: -895.385613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.385613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.985613 (E_RNA) where: Base-Base interactions energy: -518.046 where: short stacking energy: -213.914 Base-Backbone interact. energy: -1.392 local terms energy: -235.548241 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -61.243 Dist. restrs. and SS energy: -140.400 (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: 94 Temperature: 1.250000 Total energy: -855.989295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.989295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.789295 (E_RNA) where: Base-Base interactions energy: -494.859 where: short stacking energy: -222.486 Base-Backbone interact. energy: 1.618 local terms energy: -220.548789 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: -142.200 (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: 94 Temperature: 1.300000 Total energy: -762.228388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.228388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.828388 (E_RNA) where: Base-Base interactions energy: -437.781 where: short stacking energy: -164.621 Base-Backbone interact. energy: 0.700 local terms energy: -184.747441 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: -140.400 (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: 94 Temperature: 1.350000 Total energy: -689.242600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.242600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.042600 (E_RNA) where: Base-Base interactions energy: -374.205 where: short stacking energy: -163.568 Base-Backbone interact. energy: -1.843 local terms energy: -206.995291 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -39.916 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: 95 Temperature: 0.900000 Total energy: -1110.896043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.896043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.896043 (E_RNA) where: Base-Base interactions energy: -685.713 where: short stacking energy: -289.038 Base-Backbone interact. energy: -0.323 local terms energy: -280.860697 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -43.685 tors. eta vs tors. theta energy: -80.439 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1044.679872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.679872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.279872 (E_RNA) where: Base-Base interactions energy: -624.722 where: short stacking energy: -289.083 Base-Backbone interact. energy: -1.233 local terms energy: -278.325199 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -72.134 Dist. restrs. and SS energy: -140.400 (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: 95 Temperature: 1.000000 Total energy: -1017.716612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.716612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.516612 (E_RNA) where: Base-Base interactions energy: -613.893 where: short stacking energy: -262.785 Base-Backbone interact. energy: -0.749 local terms energy: -260.874159 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -66.254 Dist. restrs. and SS energy: -142.200 (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: 95 Temperature: 1.050000 Total energy: -992.000116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.000116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.800116 (E_RNA) where: Base-Base interactions energy: -571.494 where: short stacking energy: -263.385 Base-Backbone interact. energy: -0.421 local terms energy: -277.885225 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -42.710 tors. eta vs tors. theta energy: -72.142 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -956.171323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.171323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.971323 (E_RNA) where: Base-Base interactions energy: -554.025 where: short stacking energy: -234.974 Base-Backbone interact. energy: -1.749 local terms energy: -258.197606 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -57.640 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -67.744 Dist. restrs. and SS energy: -142.200 (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: 95 Temperature: 1.150000 Total energy: -924.030105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.030105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.830105 (E_RNA) where: Base-Base interactions energy: -521.485 where: short stacking energy: -247.182 Base-Backbone interact. energy: -0.062 local terms energy: -260.282668 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -70.631 Dist. restrs. and SS energy: -142.200 (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: 95 Temperature: 1.200000 Total energy: -911.187267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.187267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.187267 (E_RNA) where: Base-Base interactions energy: -519.145 where: short stacking energy: -226.202 Base-Backbone interact. energy: 1.081 local terms energy: -249.123389 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -59.979 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -59.773 Dist. restrs. and SS energy: -144.000 (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: 95 Temperature: 1.250000 Total energy: -848.221183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.221183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.021183 (E_RNA) where: Base-Base interactions energy: -502.946 where: short stacking energy: -201.038 Base-Backbone interact. energy: 0.637 local terms energy: -203.711888 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: -142.200 (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: 95 Temperature: 1.300000 Total energy: -753.399187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.399187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.999187 (E_RNA) where: Base-Base interactions energy: -432.494 where: short stacking energy: -176.758 Base-Backbone interact. energy: 3.383 local terms energy: -183.888606 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: -140.400 (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: 95 Temperature: 1.350000 Total energy: -681.192115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.192115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.992115 (E_RNA) where: Base-Base interactions energy: -391.193 where: short stacking energy: -167.292 Base-Backbone interact. energy: -1.842 local terms energy: -181.957090 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -35.502 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: 96 Temperature: 0.900000 Total energy: -1112.779531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.779531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.579531 (E_RNA) where: Base-Base interactions energy: -677.154 where: short stacking energy: -283.706 Base-Backbone interact. energy: 0.551 local terms energy: -293.976568 where: bonds (distance) C4'-P energy: -58.032 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -77.084 Dist. restrs. and SS energy: -142.200 (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: 96 Temperature: 0.950000 Total energy: -1034.095168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.095168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.695168 (E_RNA) where: Base-Base interactions energy: -610.153 where: short stacking energy: -274.129 Base-Backbone interact. energy: 0.270 local terms energy: -283.811732 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -57.132 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -43.474 tors. eta vs tors. theta energy: -74.869 Dist. restrs. and SS energy: -140.400 (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: 96 Temperature: 1.000000 Total energy: -997.942838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.942838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.942838 (E_RNA) where: Base-Base interactions energy: -581.462 where: short stacking energy: -269.133 Base-Backbone interact. energy: -1.126 local terms energy: -271.354815 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -42.242 tors. eta vs tors. theta energy: -72.934 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -976.490108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.490108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.490108 (E_RNA) where: Base-Base interactions energy: -571.362 where: short stacking energy: -248.416 Base-Backbone interact. energy: -0.776 local terms energy: -260.351670 where: bonds (distance) C4'-P energy: -59.313 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -63.218 Dist. restrs. and SS energy: -144.000 (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: 96 Temperature: 1.100000 Total energy: -958.472421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.472421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.272421 (E_RNA) where: Base-Base interactions energy: -565.110 where: short stacking energy: -253.821 Base-Backbone interact. energy: -2.859 local terms energy: -248.303660 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -47.939 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: -142.200 (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: 96 Temperature: 1.150000 Total energy: -897.193421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.193421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.193421 (E_RNA) where: Base-Base interactions energy: -503.505 where: short stacking energy: -222.913 Base-Backbone interact. energy: -1.040 local terms energy: -248.648397 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: -144.000 (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: 96 Temperature: 1.200000 Total energy: -918.162861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.162861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.562861 (E_RNA) where: Base-Base interactions energy: -532.234 where: short stacking energy: -227.279 Base-Backbone interact. energy: -0.509 local terms energy: -246.819055 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: -138.600 (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: 96 Temperature: 1.250000 Total energy: -864.556080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.556080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.156080 (E_RNA) where: Base-Base interactions energy: -501.238 where: short stacking energy: -215.992 Base-Backbone interact. energy: -0.586 local terms energy: -222.332311 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: -140.400 (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: 96 Temperature: 1.300000 Total energy: -781.389049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.389049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.389049 (E_RNA) where: Base-Base interactions energy: -434.783 where: short stacking energy: -187.244 Base-Backbone interact. energy: -2.339 local terms energy: -200.266675 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: -144.000 (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: 96 Temperature: 1.350000 Total energy: -677.961433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.961433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.961433 (E_RNA) where: Base-Base interactions energy: -358.867 where: short stacking energy: -172.066 Base-Backbone interact. energy: -0.839 local terms energy: -210.255254 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -35.192 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: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1091.437560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.437560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.437560 (E_RNA) where: Base-Base interactions energy: -665.333 where: short stacking energy: -286.324 Base-Backbone interact. energy: -1.750 local terms energy: -280.354665 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -64.391 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -83.693 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1000.038761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.038761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.038761 (E_RNA) where: Base-Base interactions energy: -591.344 where: short stacking energy: -263.739 Base-Backbone interact. energy: -0.287 local terms energy: -264.408013 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -60.662 Dist. restrs. and SS energy: -144.000 (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: 97 Temperature: 1.000000 Total energy: -1010.873545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.873545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.273545 (E_RNA) where: Base-Base interactions energy: -600.830 where: short stacking energy: -273.869 Base-Backbone interact. energy: -0.525 local terms energy: -270.918379 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -76.183 Dist. restrs. and SS energy: -138.600 (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: -983.463696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.463696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.063696 (E_RNA) where: Base-Base interactions energy: -575.476 where: short stacking energy: -243.918 Base-Backbone interact. energy: -1.824 local terms energy: -265.763305 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -63.205 Dist. restrs. and SS energy: -140.400 (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: 97 Temperature: 1.100000 Total energy: -916.702616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.702616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.702616 (E_RNA) where: Base-Base interactions energy: -519.750 where: short stacking energy: -227.788 Base-Backbone interact. energy: -0.542 local terms energy: -252.410435 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -60.674 Dist. restrs. and SS energy: -144.000 (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: 97 Temperature: 1.150000 Total energy: -952.743555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.743555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.743555 (E_RNA) where: Base-Base interactions energy: -549.799 where: short stacking energy: -250.791 Base-Backbone interact. energy: -1.129 local terms energy: -257.815407 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -69.854 Dist. restrs. and SS energy: -144.000 (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: 97 Temperature: 1.200000 Total energy: -906.832687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.832687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.832687 (E_RNA) where: Base-Base interactions energy: -509.822 where: short stacking energy: -210.014 Base-Backbone interact. energy: -1.143 local terms energy: -251.867152 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: -144.000 (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: 97 Temperature: 1.250000 Total energy: -865.063607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.063607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.063607 (E_RNA) where: Base-Base interactions energy: -479.765 where: short stacking energy: -209.423 Base-Backbone interact. energy: -0.602 local terms energy: -240.696993 where: bonds (distance) C4'-P energy: -53.327 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: -144.000 (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: 97 Temperature: 1.300000 Total energy: -759.470308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.470308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.470308 (E_RNA) where: Base-Base interactions energy: -425.965 where: short stacking energy: -176.476 Base-Backbone interact. energy: -1.450 local terms energy: -188.054807 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: -144.000 (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: 97 Temperature: 1.350000 Total energy: -671.899592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.899592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.499592 (E_RNA) where: Base-Base interactions energy: -379.988 where: short stacking energy: -170.333 Base-Backbone interact. energy: 0.238 local terms energy: -187.750033 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -32.864 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: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1107.877118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.877118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.877118 (E_RNA) where: Base-Base interactions energy: -658.785 where: short stacking energy: -295.305 Base-Backbone interact. energy: -0.837 local terms energy: -304.254856 where: bonds (distance) C4'-P energy: -61.836 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -48.416 tors. eta vs tors. theta energy: -78.689 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1002.110602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.110602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.910602 (E_RNA) where: Base-Base interactions energy: -575.434 where: short stacking energy: -254.635 Base-Backbone interact. energy: -0.070 local terms energy: -284.406968 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -59.827 flat angles P-C4'-P energy: -42.711 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1036.603393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.603393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.203393 (E_RNA) where: Base-Base interactions energy: -616.974 where: short stacking energy: -260.212 Base-Backbone interact. energy: 0.553 local terms energy: -279.782264 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -66.939 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -73.164 Dist. restrs. and SS energy: -140.400 (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: 98 Temperature: 1.050000 Total energy: -984.520687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.520687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.520687 (E_RNA) where: Base-Base interactions energy: -574.261 where: short stacking energy: -257.895 Base-Backbone interact. energy: -1.359 local terms energy: -264.900510 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -65.523 Dist. restrs. and SS energy: -144.000 (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: 98 Temperature: 1.100000 Total energy: -971.200586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.200586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.200586 (E_RNA) where: Base-Base interactions energy: -558.880 where: short stacking energy: -246.562 Base-Backbone interact. energy: -0.596 local terms energy: -267.724806 where: bonds (distance) C4'-P energy: -60.276 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -58.575 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -64.431 Dist. restrs. and SS energy: -144.000 (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: 98 Temperature: 1.150000 Total energy: -894.542820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.542820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.142820 (E_RNA) where: Base-Base interactions energy: -513.957 where: short stacking energy: -227.548 Base-Backbone interact. energy: -0.202 local terms energy: -239.983782 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -57.747 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -855.031827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.031827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.631827 (E_RNA) where: Base-Base interactions energy: -477.472 where: short stacking energy: -200.221 Base-Backbone interact. energy: -1.156 local terms energy: -236.003083 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -54.058 Dist. restrs. and SS energy: -140.400 (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: 98 Temperature: 1.250000 Total energy: -862.856137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.856137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.456137 (E_RNA) where: Base-Base interactions energy: -500.391 where: short stacking energy: -213.239 Base-Backbone interact. energy: 1.782 local terms energy: -223.847137 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: -140.400 (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: 98 Temperature: 1.300000 Total energy: -755.043842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.043842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.843842 (E_RNA) where: Base-Base interactions energy: -449.521 where: short stacking energy: -168.907 Base-Backbone interact. energy: 3.885 local terms energy: -167.208346 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: -142.200 (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: 98 Temperature: 1.350000 Total energy: -670.759933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.759933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.359933 (E_RNA) where: Base-Base interactions energy: -381.173 where: short stacking energy: -157.092 Base-Backbone interact. energy: 0.617 local terms energy: -185.803685 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -40.760 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: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1083.231137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.231137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.631137 (E_RNA) where: Base-Base interactions energy: -644.234 where: short stacking energy: -280.253 Base-Backbone interact. energy: -1.942 local terms energy: -298.455042 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -59.585 flat angles C4'-P-C4' energy: -66.133 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -75.232 Dist. restrs. and SS energy: -138.600 (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: 99 Temperature: 0.950000 Total energy: -1010.892434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.892434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.492434 (E_RNA) where: Base-Base interactions energy: -593.961 where: short stacking energy: -278.801 Base-Backbone interact. energy: -1.061 local terms energy: -275.469991 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -59.231 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -76.429 Dist. restrs. and SS energy: -140.400 (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: -1042.108376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.108376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.108376 (E_RNA) where: Base-Base interactions energy: -618.477 where: short stacking energy: -285.375 Base-Backbone interact. energy: -1.480 local terms energy: -278.151381 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -76.581 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -955.857079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.857079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.657079 (E_RNA) where: Base-Base interactions energy: -557.974 where: short stacking energy: -242.531 Base-Backbone interact. energy: 0.533 local terms energy: -256.215625 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -59.787 Dist. restrs. and SS energy: -142.200 (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: 99 Temperature: 1.100000 Total energy: -965.464495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.464495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.264495 (E_RNA) where: Base-Base interactions energy: -559.152 where: short stacking energy: -254.462 Base-Backbone interact. energy: -0.798 local terms energy: -263.314413 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -56.811 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -902.734657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.734657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.734657 (E_RNA) where: Base-Base interactions energy: -541.526 where: short stacking energy: -235.929 Base-Backbone interact. energy: -1.540 local terms energy: -215.669036 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -59.019 Dist. restrs. and SS energy: -144.000 (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: 99 Temperature: 1.200000 Total energy: -856.126485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.126485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.126485 (E_RNA) where: Base-Base interactions energy: -485.018 where: short stacking energy: -209.773 Base-Backbone interact. energy: 0.436 local terms energy: -227.544599 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: -144.000 (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: 99 Temperature: 1.250000 Total energy: -871.258300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.258300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.658300 (E_RNA) where: Base-Base interactions energy: -515.823 where: short stacking energy: -220.665 Base-Backbone interact. energy: -1.657 local terms energy: -215.178215 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -54.989 Dist. restrs. and SS energy: -138.600 (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: 99 Temperature: 1.300000 Total energy: -810.559561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.559561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.359561 (E_RNA) where: Base-Base interactions energy: -445.584 where: short stacking energy: -192.665 Base-Backbone interact. energy: -0.317 local terms energy: -222.458345 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -57.128 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: -142.200 (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: 99 Temperature: 1.350000 Total energy: -652.783535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.783535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.783535 (E_RNA) where: Base-Base interactions energy: -367.710 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.711 local terms energy: -176.363480 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -21.338 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: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1103.620100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.620100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.620100 (E_RNA) where: Base-Base interactions energy: -663.520 where: short stacking energy: -267.788 Base-Backbone interact. energy: -1.404 local terms energy: -294.696297 where: bonds (distance) C4'-P energy: -56.132 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -65.277 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -75.398 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1023.618225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.618225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.418225 (E_RNA) where: Base-Base interactions energy: -584.560 where: short stacking energy: -257.674 Base-Backbone interact. energy: -0.861 local terms energy: -295.998000 where: bonds (distance) C4'-P energy: -60.134 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -51.593 tors. eta vs tors. theta energy: -64.513 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1027.746069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.746069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.546069 (E_RNA) where: Base-Base interactions energy: -602.036 where: short stacking energy: -273.479 Base-Backbone interact. energy: -0.102 local terms energy: -283.407967 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -65.900 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -75.585 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -997.516815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.516815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.316815 (E_RNA) where: Base-Base interactions energy: -583.320 where: short stacking energy: -264.979 Base-Backbone interact. energy: -1.518 local terms energy: -270.478891 where: bonds (distance) C4'-P energy: -56.286 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -75.297 Dist. restrs. and SS energy: -142.200 (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: 100 Temperature: 1.100000 Total energy: -946.192423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.192423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.192423 (E_RNA) where: Base-Base interactions energy: -545.800 where: short stacking energy: -251.083 Base-Backbone interact. energy: -1.047 local terms energy: -255.344799 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: -144.000 (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: 100 Temperature: 1.150000 Total energy: -931.534140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.534140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.534140 (E_RNA) where: Base-Base interactions energy: -532.765 where: short stacking energy: -236.955 Base-Backbone interact. energy: 0.934 local terms energy: -255.702749 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -62.153 Dist. restrs. and SS energy: -144.000 (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: 100 Temperature: 1.200000 Total energy: -894.193017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.193017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.193017 (E_RNA) where: Base-Base interactions energy: -517.415 where: short stacking energy: -205.858 Base-Backbone interact. energy: 0.809 local terms energy: -233.587349 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -55.899 Dist. restrs. and SS energy: -144.000 (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: 100 Temperature: 1.250000 Total energy: -840.422132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.422132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.822132 (E_RNA) where: Base-Base interactions energy: -485.115 where: short stacking energy: -206.785 Base-Backbone interact. energy: -0.500 local terms energy: -216.207904 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: -138.600 (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: 100 Temperature: 1.300000 Total energy: -787.934444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.934444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.534444 (E_RNA) where: Base-Base interactions energy: -449.019 where: short stacking energy: -169.530 Base-Backbone interact. energy: 0.258 local terms energy: -198.773955 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: -140.400 (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: 100 Temperature: 1.350000 Total energy: -654.395473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.395473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.595473 (E_RNA) where: Base-Base interactions energy: -350.832 where: short stacking energy: -159.862 Base-Backbone interact. energy: -2.230 local terms energy: -200.533852 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -21.316 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: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1114.925716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.925716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.925716 (E_RNA) where: Base-Base interactions energy: -674.307 where: short stacking energy: -284.468 Base-Backbone interact. energy: -2.955 local terms energy: -293.663961 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -64.928 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -81.482 Dist. restrs. and SS energy: -144.000 (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: 101 Temperature: 0.950000 Total energy: -1034.241949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.241949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.241949 (E_RNA) where: Base-Base interactions energy: -613.889 where: short stacking energy: -273.270 Base-Backbone interact. energy: -2.201 local terms energy: -274.152082 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -59.568 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -78.461 Dist. restrs. and SS energy: -144.000 (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: 101 Temperature: 1.000000 Total energy: -994.945727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.945727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.745727 (E_RNA) where: Base-Base interactions energy: -575.261 where: short stacking energy: -260.932 Base-Backbone interact. energy: -0.662 local terms energy: -276.822311 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -73.964 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -976.450320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.450320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.450320 (E_RNA) where: Base-Base interactions energy: -576.354 where: short stacking energy: -251.174 Base-Backbone interact. energy: -1.646 local terms energy: -254.450953 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -45.978 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: -144.000 (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: 101 Temperature: 1.100000 Total energy: -941.265505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.265505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.065505 (E_RNA) where: Base-Base interactions energy: -544.390 where: short stacking energy: -231.669 Base-Backbone interact. energy: -0.574 local terms energy: -254.101044 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -64.826 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -921.566871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.566871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.366871 (E_RNA) where: Base-Base interactions energy: -542.382 where: short stacking energy: -239.921 Base-Backbone interact. energy: -1.097 local terms energy: -235.886956 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -62.949 Dist. restrs. and SS energy: -142.200 (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: 101 Temperature: 1.200000 Total energy: -858.987024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.987024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.987024 (E_RNA) where: Base-Base interactions energy: -479.883 where: short stacking energy: -207.632 Base-Backbone interact. energy: 1.473 local terms energy: -236.577045 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: -144.000 (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: 101 Temperature: 1.250000 Total energy: -896.741373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.741373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.541373 (E_RNA) where: Base-Base interactions energy: -514.815 where: short stacking energy: -218.121 Base-Backbone interact. energy: -1.029 local terms energy: -238.697342 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -62.310 Dist. restrs. and SS energy: -142.200 (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: 101 Temperature: 1.300000 Total energy: -786.679749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.679749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.879749 (E_RNA) where: Base-Base interactions energy: -441.837 where: short stacking energy: -185.017 Base-Backbone interact. energy: -1.643 local terms energy: -206.399173 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: -136.800 (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: 101 Temperature: 1.350000 Total energy: -656.208276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.208276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.008276 (E_RNA) where: Base-Base interactions energy: -382.664 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.084 local terms energy: -167.260603 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -26.872 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: 102 Temperature: 0.900000 Total energy: -1099.842524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.842524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.842524 (E_RNA) where: Base-Base interactions energy: -672.790 where: short stacking energy: -284.623 Base-Backbone interact. energy: -1.588 local terms energy: -281.463804 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -58.622 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -75.811 Dist. restrs. and SS energy: -144.000 (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: 102 Temperature: 0.950000 Total energy: -1039.018687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.018687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.018687 (E_RNA) where: Base-Base interactions energy: -607.168 where: short stacking energy: -272.613 Base-Backbone interact. energy: -1.931 local terms energy: -285.919516 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -45.747 tors. eta vs tors. theta energy: -72.169 Dist. restrs. and SS energy: -144.000 (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: 102 Temperature: 1.000000 Total energy: -1004.875095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.875095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.675095 (E_RNA) where: Base-Base interactions energy: -586.731 where: short stacking energy: -261.002 Base-Backbone interact. energy: -2.224 local terms energy: -273.720131 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -67.782 Dist. restrs. and SS energy: -142.200 (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: 102 Temperature: 1.050000 Total energy: -997.789059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.789059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.189059 (E_RNA) where: Base-Base interactions energy: -575.621 where: short stacking energy: -257.947 Base-Backbone interact. energy: -1.605 local terms energy: -281.963093 where: bonds (distance) C4'-P energy: -58.759 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -75.744 Dist. restrs. and SS energy: -138.600 (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: 102 Temperature: 1.100000 Total energy: -947.212094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.212094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.012094 (E_RNA) where: Base-Base interactions energy: -547.839 where: short stacking energy: -251.144 Base-Backbone interact. energy: -0.424 local terms energy: -256.748259 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -68.702 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -940.907537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.907537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.307537 (E_RNA) where: Base-Base interactions energy: -554.474 where: short stacking energy: -232.260 Base-Backbone interact. energy: -1.138 local terms energy: -246.694821 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -64.198 Dist. restrs. and SS energy: -138.600 (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: 102 Temperature: 1.200000 Total energy: -891.895002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.895002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.895002 (E_RNA) where: Base-Base interactions energy: -501.936 where: short stacking energy: -218.133 Base-Backbone interact. energy: -0.364 local terms energy: -245.595159 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -63.626 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: -144.000 (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: 102 Temperature: 1.250000 Total energy: -871.172526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.172526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.972526 (E_RNA) where: Base-Base interactions energy: -514.506 where: short stacking energy: -219.097 Base-Backbone interact. energy: -1.234 local terms energy: -213.232844 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: -142.200 (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: 102 Temperature: 1.300000 Total energy: -760.799319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.799319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.199319 (E_RNA) where: Base-Base interactions energy: -436.344 where: short stacking energy: -168.403 Base-Backbone interact. energy: 0.182 local terms energy: -186.037204 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: -138.600 (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: 102 Temperature: 1.350000 Total energy: -675.559512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.559512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.159512 (E_RNA) where: Base-Base interactions energy: -381.900 where: short stacking energy: -158.747 Base-Backbone interact. energy: -2.282 local terms energy: -186.977389 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -35.187 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: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1094.397677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.397677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.397677 (E_RNA) where: Base-Base interactions energy: -657.010 where: short stacking energy: -283.408 Base-Backbone interact. energy: -1.908 local terms energy: -291.479613 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -77.970 Dist. restrs. and SS energy: -144.000 (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: 103 Temperature: 0.950000 Total energy: -1046.695932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.695932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.295932 (E_RNA) where: Base-Base interactions energy: -634.718 where: short stacking energy: -279.237 Base-Backbone interact. energy: -1.418 local terms energy: -270.159901 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -75.407 Dist. restrs. and SS energy: -140.400 (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: 103 Temperature: 1.000000 Total energy: -995.569205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.569205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.569205 (E_RNA) where: Base-Base interactions energy: -590.213 where: short stacking energy: -260.582 Base-Backbone interact. energy: -3.260 local terms energy: -258.096389 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -71.040 Dist. restrs. and SS energy: -144.000 (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: 103 Temperature: 1.050000 Total energy: -975.631106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.631106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.631106 (E_RNA) where: Base-Base interactions energy: -562.049 where: short stacking energy: -241.661 Base-Backbone interact. energy: 0.892 local terms energy: -270.473764 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -56.430 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: -144.000 (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: 103 Temperature: 1.100000 Total energy: -939.609943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.609943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.409943 (E_RNA) where: Base-Base interactions energy: -541.658 where: short stacking energy: -245.174 Base-Backbone interact. energy: -0.792 local terms energy: -254.959784 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -64.315 Dist. restrs. and SS energy: -142.200 (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: 103 Temperature: 1.150000 Total energy: -896.282774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.282774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.882774 (E_RNA) where: Base-Base interactions energy: -509.357 where: short stacking energy: -218.086 Base-Backbone interact. energy: -2.036 local terms energy: -244.489114 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -60.446 Dist. restrs. and SS energy: -140.400 (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: 103 Temperature: 1.200000 Total energy: -897.595844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.595844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.595844 (E_RNA) where: Base-Base interactions energy: -521.539 where: short stacking energy: -219.163 Base-Backbone interact. energy: -2.190 local terms energy: -229.866794 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: -144.000 (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: 103 Temperature: 1.250000 Total energy: -870.606517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.606517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.206517 (E_RNA) where: Base-Base interactions energy: -484.590 where: short stacking energy: -210.872 Base-Backbone interact. energy: -0.716 local terms energy: -244.900604 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: -140.400 (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: 103 Temperature: 1.300000 Total energy: -821.824893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.824893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.624893 (E_RNA) where: Base-Base interactions energy: -462.478 where: short stacking energy: -202.014 Base-Backbone interact. energy: -1.133 local terms energy: -216.014168 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: -142.200 (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: 103 Temperature: 1.350000 Total energy: -662.338699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.338699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.338699 (E_RNA) where: Base-Base interactions energy: -378.489 where: short stacking energy: -158.357 Base-Backbone interact. energy: 1.610 local terms energy: -177.459450 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -26.187 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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1103.499312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.499312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.499312 (E_RNA) where: Base-Base interactions energy: -655.270 where: short stacking energy: -297.764 Base-Backbone interact. energy: -1.670 local terms energy: -302.558932 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -90.409 Dist. restrs. and SS energy: -144.000 (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: 104 Temperature: 0.950000 Total energy: -1042.106613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.106613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.706613 (E_RNA) where: Base-Base interactions energy: -619.499 where: short stacking energy: -258.257 Base-Backbone interact. energy: -3.441 local terms energy: -278.766312 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -63.811 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -76.946 Dist. restrs. and SS energy: -140.400 (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: 104 Temperature: 1.000000 Total energy: -1019.710910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.710910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.510910 (E_RNA) where: Base-Base interactions energy: -591.741 where: short stacking energy: -273.938 Base-Backbone interact. energy: -3.195 local terms energy: -282.575824 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -63.169 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -71.836 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -957.847829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.847829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.847829 (E_RNA) where: Base-Base interactions energy: -550.132 where: short stacking energy: -231.213 Base-Backbone interact. energy: -0.090 local terms energy: -263.626043 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -61.064 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -57.064 Dist. restrs. and SS energy: -144.000 (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: 104 Temperature: 1.100000 Total energy: -912.409397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.409397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.009397 (E_RNA) where: Base-Base interactions energy: -542.470 where: short stacking energy: -231.662 Base-Backbone interact. energy: -1.958 local terms energy: -227.580954 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: -140.400 (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: 104 Temperature: 1.150000 Total energy: -925.833041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.833041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.433041 (E_RNA) where: Base-Base interactions energy: -551.810 where: short stacking energy: -237.502 Base-Backbone interact. energy: -0.585 local terms energy: -233.037993 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -56.047 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -914.057782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.057782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.057782 (E_RNA) where: Base-Base interactions energy: -517.204 where: short stacking energy: -237.295 Base-Backbone interact. energy: -1.344 local terms energy: -251.510381 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -72.688 Dist. restrs. and SS energy: -144.000 (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: 104 Temperature: 1.250000 Total energy: -845.446554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.446554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.446554 (E_RNA) where: Base-Base interactions energy: -487.561 where: short stacking energy: -204.731 Base-Backbone interact. energy: -1.776 local terms energy: -212.109639 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: -144.000 (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: 104 Temperature: 1.300000 Total energy: -815.570640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.570640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.170640 (E_RNA) where: Base-Base interactions energy: -468.028 where: short stacking energy: -184.610 Base-Backbone interact. energy: -0.302 local terms energy: -206.840835 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: -140.400 (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: 104 Temperature: 1.350000 Total energy: -698.296260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.296260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.696260 (E_RNA) where: Base-Base interactions energy: -386.278 where: short stacking energy: -170.345 Base-Backbone interact. energy: 0.424 local terms energy: -209.842457 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -37.156 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: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1097.718417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.718417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.718417 (E_RNA) where: Base-Base interactions energy: -651.175 where: short stacking energy: -265.564 Base-Backbone interact. energy: -3.480 local terms energy: -299.063523 where: bonds (distance) C4'-P energy: -62.757 bonds (distance) P-C4' energy: -60.112 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -79.397 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1048.721221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.721221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.521221 (E_RNA) where: Base-Base interactions energy: -617.185 where: short stacking energy: -272.425 Base-Backbone interact. energy: -2.563 local terms energy: -286.773074 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -60.003 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -78.374 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1031.959981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.959981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.959981 (E_RNA) where: Base-Base interactions energy: -610.786 where: short stacking energy: -280.627 Base-Backbone interact. energy: -0.405 local terms energy: -276.769289 where: bonds (distance) C4'-P energy: -55.471 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -73.805 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -976.221438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.221438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.021438 (E_RNA) where: Base-Base interactions energy: -576.306 where: short stacking energy: -256.586 Base-Backbone interact. energy: 2.267 local terms energy: -259.982455 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: -142.200 (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: 105 Temperature: 1.100000 Total energy: -937.211915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.211915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.011915 (E_RNA) where: Base-Base interactions energy: -552.876 where: short stacking energy: -238.098 Base-Backbone interact. energy: -1.703 local terms energy: -240.433293 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -58.845 Dist. restrs. and SS energy: -142.200 (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: 105 Temperature: 1.150000 Total energy: -945.234123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.234123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.034123 (E_RNA) where: Base-Base interactions energy: -547.665 where: short stacking energy: -254.613 Base-Backbone interact. energy: -0.388 local terms energy: -254.981215 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -60.758 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -67.165 Dist. restrs. and SS energy: -142.200 (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: 105 Temperature: 1.200000 Total energy: -870.656563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.656563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.456563 (E_RNA) where: Base-Base interactions energy: -498.778 where: short stacking energy: -210.990 Base-Backbone interact. energy: -0.456 local terms energy: -229.222444 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -60.790 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: -142.200 (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: 105 Temperature: 1.250000 Total energy: -834.529101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.529101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.129101 (E_RNA) where: Base-Base interactions energy: -472.609 where: short stacking energy: -206.226 Base-Backbone interact. energy: -0.736 local terms energy: -220.784081 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: -140.400 (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: 105 Temperature: 1.300000 Total energy: -842.867599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.867599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.667599 (E_RNA) where: Base-Base interactions energy: -487.517 where: short stacking energy: -178.549 Base-Backbone interact. energy: -2.824 local terms energy: -210.326651 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: -142.200 (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: 105 Temperature: 1.350000 Total energy: -679.085510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.085510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.885510 (E_RNA) where: Base-Base interactions energy: -374.796 where: short stacking energy: -146.424 Base-Backbone interact. energy: -0.893 local terms energy: -197.196498 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -22.673 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: 106 Temperature: 0.900000 Total energy: -1102.047856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.047856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.847856 (E_RNA) where: Base-Base interactions energy: -662.627 where: short stacking energy: -269.082 Base-Backbone interact. energy: -1.855 local terms energy: -295.365945 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -60.736 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -79.345 Dist. restrs. and SS energy: -142.200 (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: 106 Temperature: 0.950000 Total energy: -1050.218400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.218400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.018400 (E_RNA) where: Base-Base interactions energy: -598.945 where: short stacking energy: -264.628 Base-Backbone interact. energy: -0.281 local terms energy: -308.792633 where: bonds (distance) C4'-P energy: -60.596 bonds (distance) P-C4' energy: -57.542 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -48.793 tors. eta vs tors. theta energy: -77.852 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1006.501450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.501450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.301450 (E_RNA) where: Base-Base interactions energy: -604.178 where: short stacking energy: -260.726 Base-Backbone interact. energy: 3.618 local terms energy: -263.741873 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -73.226 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -965.511329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.511329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.511329 (E_RNA) where: Base-Base interactions energy: -582.108 where: short stacking energy: -261.396 Base-Backbone interact. energy: -0.661 local terms energy: -238.742473 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: -144.000 (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: 106 Temperature: 1.100000 Total energy: -927.728231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.728231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.128231 (E_RNA) where: Base-Base interactions energy: -537.913 where: short stacking energy: -231.206 Base-Backbone interact. energy: -1.303 local terms energy: -249.911818 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -54.625 Dist. restrs. and SS energy: -138.600 (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: 106 Temperature: 1.150000 Total energy: -903.645099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.645099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.645099 (E_RNA) where: Base-Base interactions energy: -520.737 where: short stacking energy: -230.050 Base-Backbone interact. energy: 1.257 local terms energy: -240.164584 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: -144.000 (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: 106 Temperature: 1.200000 Total energy: -858.642985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.642985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.442985 (E_RNA) where: Base-Base interactions energy: -506.689 where: short stacking energy: -217.304 Base-Backbone interact. energy: -0.422 local terms energy: -209.332102 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: -142.200 (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: 106 Temperature: 1.250000 Total energy: -841.206198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.206198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.606198 (E_RNA) where: Base-Base interactions energy: -483.981 where: short stacking energy: -208.265 Base-Backbone interact. energy: -1.853 local terms energy: -216.772494 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: -138.600 (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: 106 Temperature: 1.300000 Total energy: -818.011686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.011686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.011686 (E_RNA) where: Base-Base interactions energy: -478.117 where: short stacking energy: -199.868 Base-Backbone interact. energy: 0.996 local terms energy: -196.889757 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: -144.000 (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: 106 Temperature: 1.350000 Total energy: -633.737600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.737600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.937600 (E_RNA) where: Base-Base interactions energy: -354.480 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.843 local terms energy: -177.615187 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -23.092 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: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1103.895939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.895939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.695939 (E_RNA) where: Base-Base interactions energy: -655.330 where: short stacking energy: -287.109 Base-Backbone interact. energy: -1.643 local terms energy: -304.722914 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -62.970 flat angles P-C4'-P energy: -46.978 tors. eta vs tors. theta energy: -85.824 Dist. restrs. and SS energy: -142.200 (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: 107 Temperature: 0.950000 Total energy: -1034.834842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.834842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.834842 (E_RNA) where: Base-Base interactions energy: -609.600 where: short stacking energy: -274.843 Base-Backbone interact. energy: -3.258 local terms energy: -277.976993 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -57.503 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -72.757 Dist. restrs. and SS energy: -144.000 (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: 107 Temperature: 1.000000 Total energy: -1012.486289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.486289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.286289 (E_RNA) where: Base-Base interactions energy: -595.066 where: short stacking energy: -252.128 Base-Backbone interact. energy: -1.883 local terms energy: -273.337061 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -61.109 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -68.864 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -969.336269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.336269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.336269 (E_RNA) where: Base-Base interactions energy: -567.746 where: short stacking energy: -244.003 Base-Backbone interact. energy: -0.896 local terms energy: -256.693422 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -61.271 Dist. restrs. and SS energy: -144.000 (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: 107 Temperature: 1.100000 Total energy: -935.045852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.045852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.845852 (E_RNA) where: Base-Base interactions energy: -552.902 where: short stacking energy: -250.750 Base-Backbone interact. energy: -0.083 local terms energy: -239.861399 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: -142.200 (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: 107 Temperature: 1.150000 Total energy: -912.388962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.388962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.788962 (E_RNA) where: Base-Base interactions energy: -506.167 where: short stacking energy: -232.943 Base-Backbone interact. energy: -1.668 local terms energy: -265.954637 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: -138.600 (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: 107 Temperature: 1.200000 Total energy: -859.916225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.916225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.516225 (E_RNA) where: Base-Base interactions energy: -488.254 where: short stacking energy: -210.478 Base-Backbone interact. energy: -0.614 local terms energy: -230.647909 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: -140.400 (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: 107 Temperature: 1.250000 Total energy: -810.406895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.406895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.206895 (E_RNA) where: Base-Base interactions energy: -457.932 where: short stacking energy: -187.686 Base-Backbone interact. energy: -2.716 local terms energy: -207.558804 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: -142.200 (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: 107 Temperature: 1.300000 Total energy: -815.137964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.137964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.937964 (E_RNA) where: Base-Base interactions energy: -465.254 where: short stacking energy: -194.908 Base-Backbone interact. energy: 0.826 local terms energy: -208.509414 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: -142.200 (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: 107 Temperature: 1.350000 Total energy: -699.702344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.702344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.502344 (E_RNA) where: Base-Base interactions energy: -400.831 where: short stacking energy: -168.081 Base-Backbone interact. energy: -1.278 local terms energy: -182.394254 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -30.908 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: 108 Temperature: 0.900000 Total energy: -1104.650465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.650465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.250465 (E_RNA) where: Base-Base interactions energy: -658.381 where: short stacking energy: -291.686 Base-Backbone interact. energy: -1.157 local terms energy: -304.712055 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -63.214 flat angles C4'-P-C4' energy: -65.134 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -77.987 Dist. restrs. and SS energy: -140.400 (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: 108 Temperature: 0.950000 Total energy: -1025.354078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.354078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.154078 (E_RNA) where: Base-Base interactions energy: -609.421 where: short stacking energy: -265.870 Base-Backbone interact. energy: -0.612 local terms energy: -273.121181 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -71.957 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1016.917125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.917125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.917125 (E_RNA) where: Base-Base interactions energy: -596.078 where: short stacking energy: -273.245 Base-Backbone interact. energy: -1.570 local terms energy: -284.269381 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -58.850 flat angles C4'-P-C4' energy: -59.790 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -79.559 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -994.560202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.560202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.360202 (E_RNA) where: Base-Base interactions energy: -589.691 where: short stacking energy: -268.038 Base-Backbone interact. energy: -0.607 local terms energy: -262.061584 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -72.592 Dist. restrs. and SS energy: -142.200 (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: 108 Temperature: 1.100000 Total energy: -959.258276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.258276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.658276 (E_RNA) where: Base-Base interactions energy: -570.274 where: short stacking energy: -242.696 Base-Backbone interact. energy: -2.401 local terms energy: -247.982897 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -64.406 Dist. restrs. and SS energy: -138.600 (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: 108 Temperature: 1.150000 Total energy: -892.040759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.040759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.840759 (E_RNA) where: Base-Base interactions energy: -513.281 where: short stacking energy: -221.845 Base-Backbone interact. energy: -2.257 local terms energy: -234.302450 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: -142.200 (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: 108 Temperature: 1.200000 Total energy: -857.548455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.548455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.348455 (E_RNA) where: Base-Base interactions energy: -494.974 where: short stacking energy: -216.036 Base-Backbone interact. energy: 3.131 local terms energy: -223.506101 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -53.947 Dist. restrs. and SS energy: -142.200 (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: 108 Temperature: 1.250000 Total energy: -822.219084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.219084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.019084 (E_RNA) where: Base-Base interactions energy: -463.065 where: short stacking energy: -176.274 Base-Backbone interact. energy: -2.383 local terms energy: -214.570861 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: -142.200 (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: 108 Temperature: 1.300000 Total energy: -817.466081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.466081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.866081 (E_RNA) where: Base-Base interactions energy: -476.277 where: short stacking energy: -189.794 Base-Backbone interact. energy: 0.314 local terms energy: -202.903541 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: -138.600 (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: 108 Temperature: 1.350000 Total energy: -677.876452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.876452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.276452 (E_RNA) where: Base-Base interactions energy: -384.972 where: short stacking energy: -162.938 Base-Backbone interact. energy: 4.965 local terms energy: -177.269807 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -29.496 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: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1089.201187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.201187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.001187 (E_RNA) where: Base-Base interactions energy: -647.655 where: short stacking energy: -281.376 Base-Backbone interact. energy: -1.038 local terms energy: -298.308213 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -64.151 flat angles C4'-P-C4' energy: -63.686 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -80.390 Dist. restrs. and SS energy: -142.200 (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: 109 Temperature: 0.950000 Total energy: -1019.358715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.358715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.958715 (E_RNA) where: Base-Base interactions energy: -596.721 where: short stacking energy: -264.624 Base-Backbone interact. energy: -2.177 local terms energy: -280.061280 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -67.374 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -75.768 Dist. restrs. and SS energy: -140.400 (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: 109 Temperature: 1.000000 Total energy: -1010.896834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.896834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.696834 (E_RNA) where: Base-Base interactions energy: -610.175 where: short stacking energy: -268.917 Base-Backbone interact. energy: 0.041 local terms energy: -258.563192 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -70.673 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -987.761889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.761889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.761889 (E_RNA) where: Base-Base interactions energy: -603.571 where: short stacking energy: -264.041 Base-Backbone interact. energy: 2.540 local terms energy: -242.730175 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -74.993 Dist. restrs. and SS energy: -144.000 (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: 109 Temperature: 1.100000 Total energy: -947.813068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.813068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.813068 (E_RNA) where: Base-Base interactions energy: -538.449 where: short stacking energy: -231.673 Base-Backbone interact. energy: -2.002 local terms energy: -263.361694 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -63.503 Dist. restrs. and SS energy: -144.000 (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: 109 Temperature: 1.150000 Total energy: -898.685598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.685598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.685598 (E_RNA) where: Base-Base interactions energy: -526.147 where: short stacking energy: -227.393 Base-Backbone interact. energy: -1.173 local terms energy: -227.366440 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -63.339 Dist. restrs. and SS energy: -144.000 (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: 109 Temperature: 1.200000 Total energy: -837.064328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.064328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.264328 (E_RNA) where: Base-Base interactions energy: -479.908 where: short stacking energy: -197.456 Base-Backbone interact. energy: -1.150 local terms energy: -219.205921 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: -136.800 (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: 109 Temperature: 1.250000 Total energy: -852.305509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.305509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.105509 (E_RNA) where: Base-Base interactions energy: -488.019 where: short stacking energy: -218.168 Base-Backbone interact. energy: 1.011 local terms energy: -223.097184 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: -142.200 (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: 109 Temperature: 1.300000 Total energy: -817.058564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.058564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.058564 (E_RNA) where: Base-Base interactions energy: -478.752 where: short stacking energy: -191.798 Base-Backbone interact. energy: 0.230 local terms energy: -203.536757 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: -135.000 (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: 109 Temperature: 1.350000 Total energy: -670.127249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.127249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.527249 (E_RNA) where: Base-Base interactions energy: -370.858 where: short stacking energy: -157.419 Base-Backbone interact. energy: -1.654 local terms energy: -177.015430 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -28.429 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: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1082.513007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.513007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.113007 (E_RNA) where: Base-Base interactions energy: -645.203 where: short stacking energy: -283.607 Base-Backbone interact. energy: -1.996 local terms energy: -294.913557 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -55.930 flat angles C4'-P-C4' energy: -60.837 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -86.097 Dist. restrs. and SS energy: -140.400 (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: 110 Temperature: 0.950000 Total energy: -1024.491841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.491841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.491841 (E_RNA) where: Base-Base interactions energy: -601.099 where: short stacking energy: -279.687 Base-Backbone interact. energy: -0.758 local terms energy: -278.634629 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -64.200 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -72.559 Dist. restrs. and SS energy: -144.000 (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: 110 Temperature: 1.000000 Total energy: -1035.239168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.239168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.039168 (E_RNA) where: Base-Base interactions energy: -610.919 where: short stacking energy: -274.446 Base-Backbone interact. energy: 0.660 local terms energy: -282.779937 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -79.483 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -993.732693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.732693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.132693 (E_RNA) where: Base-Base interactions energy: -575.169 where: short stacking energy: -248.098 Base-Backbone interact. energy: -2.052 local terms energy: -277.911304 where: bonds (distance) C4'-P energy: -53.413 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -72.653 Dist. restrs. and SS energy: -138.600 (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: -944.074760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.074760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.074760 (E_RNA) where: Base-Base interactions energy: -537.601 where: short stacking energy: -245.822 Base-Backbone interact. energy: -1.689 local terms energy: -260.785022 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -72.773 Dist. restrs. and SS energy: -144.000 (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: 110 Temperature: 1.150000 Total energy: -912.575189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.575189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.975189 (E_RNA) where: Base-Base interactions energy: -525.948 where: short stacking energy: -230.169 Base-Backbone interact. energy: -1.675 local terms energy: -246.352516 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -63.466 Dist. restrs. and SS energy: -138.600 (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: 110 Temperature: 1.200000 Total energy: -863.024773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.024773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.224773 (E_RNA) where: Base-Base interactions energy: -496.947 where: short stacking energy: -206.010 Base-Backbone interact. energy: -1.497 local terms energy: -227.781094 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: -136.800 (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: 110 Temperature: 1.250000 Total energy: -829.299008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.299008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.299008 (E_RNA) where: Base-Base interactions energy: -485.225 where: short stacking energy: -206.112 Base-Backbone interact. energy: -0.210 local terms energy: -199.863658 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: -144.000 (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: 110 Temperature: 1.300000 Total energy: -845.712988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.712988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.312988 (E_RNA) where: Base-Base interactions energy: -488.037 where: short stacking energy: -199.498 Base-Backbone interact. energy: -0.094 local terms energy: -217.182809 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: -140.400 (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: 110 Temperature: 1.350000 Total energy: -710.951644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.951644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151644 (E_RNA) where: Base-Base interactions energy: -394.820 where: short stacking energy: -174.451 Base-Backbone interact. energy: 0.106 local terms energy: -197.437995 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -44.580 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: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1096.946190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.946190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.946190 (E_RNA) where: Base-Base interactions energy: -653.812 where: short stacking energy: -275.556 Base-Backbone interact. energy: -1.488 local terms energy: -297.646463 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -55.720 flat angles C4'-P-C4' energy: -69.510 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -78.714 Dist. restrs. and SS energy: -144.000 (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: 111 Temperature: 0.950000 Total energy: -1050.966481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.966481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.966481 (E_RNA) where: Base-Base interactions energy: -606.239 where: short stacking energy: -274.720 Base-Backbone interact. energy: -0.183 local terms energy: -300.544652 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -64.852 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -82.368 Dist. restrs. and SS energy: -144.000 (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: 111 Temperature: 1.000000 Total energy: -1003.983086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.983086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.783086 (E_RNA) where: Base-Base interactions energy: -601.613 where: short stacking energy: -272.749 Base-Backbone interact. energy: -0.858 local terms energy: -259.311527 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -69.125 Dist. restrs. and SS energy: -142.200 (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: 111 Temperature: 1.050000 Total energy: -970.945136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.945136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.745136 (E_RNA) where: Base-Base interactions energy: -563.722 where: short stacking energy: -255.879 Base-Backbone interact. energy: -0.918 local terms energy: -264.105052 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: -142.200 (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: 111 Temperature: 1.100000 Total energy: -966.369874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.369874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.369874 (E_RNA) where: Base-Base interactions energy: -559.726 where: short stacking energy: -225.211 Base-Backbone interact. energy: -0.677 local terms energy: -261.966478 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -66.467 Dist. restrs. and SS energy: -144.000 (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: 111 Temperature: 1.150000 Total energy: -930.803365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.803365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.803365 (E_RNA) where: Base-Base interactions energy: -533.088 where: short stacking energy: -240.891 Base-Backbone interact. energy: -2.215 local terms energy: -251.500750 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -60.881 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -57.197 Dist. restrs. and SS energy: -144.000 (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: 111 Temperature: 1.200000 Total energy: -882.885819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.885819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.085819 (E_RNA) where: Base-Base interactions energy: -495.865 where: short stacking energy: -223.875 Base-Backbone interact. energy: -0.121 local terms energy: -250.099251 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: -136.800 (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: 111 Temperature: 1.250000 Total energy: -828.176340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.176340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.576340 (E_RNA) where: Base-Base interactions energy: -470.539 where: short stacking energy: -190.302 Base-Backbone interact. energy: -0.372 local terms energy: -218.666176 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: -138.600 (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: 111 Temperature: 1.300000 Total energy: -824.829974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.829974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.429974 (E_RNA) where: Base-Base interactions energy: -486.199 where: short stacking energy: -195.514 Base-Backbone interact. energy: 4.036 local terms energy: -202.267146 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: -140.400 (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: 111 Temperature: 1.350000 Total energy: -747.294965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.294965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.494965 (E_RNA) where: Base-Base interactions energy: -432.056 where: short stacking energy: -178.609 Base-Backbone interact. energy: -0.981 local terms energy: -195.457584 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -41.072 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: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1098.564029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.564029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.364029 (E_RNA) where: Base-Base interactions energy: -657.095 where: short stacking energy: -279.144 Base-Backbone interact. energy: -1.997 local terms energy: -297.271473 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -66.555 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -78.795 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1041.744063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.744063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.744063 (E_RNA) where: Base-Base interactions energy: -617.607 where: short stacking energy: -260.050 Base-Backbone interact. energy: -1.698 local terms energy: -278.438539 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -66.504 Dist. restrs. and SS energy: -144.000 (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: 112 Temperature: 1.000000 Total energy: -995.078526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.078526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.878526 (E_RNA) where: Base-Base interactions energy: -577.158 where: short stacking energy: -250.384 Base-Backbone interact. energy: -0.827 local terms energy: -274.893398 where: bonds (distance) C4'-P energy: -55.990 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -61.640 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -69.045 Dist. restrs. and SS energy: -142.200 (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: 112 Temperature: 1.050000 Total energy: -999.490249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.490249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.290249 (E_RNA) where: Base-Base interactions energy: -587.841 where: short stacking energy: -251.500 Base-Backbone interact. energy: -2.262 local terms energy: -267.187315 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -62.457 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -68.788 Dist. restrs. and SS energy: -142.200 (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: 112 Temperature: 1.100000 Total energy: -937.524090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.524090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.124090 (E_RNA) where: Base-Base interactions energy: -542.876 where: short stacking energy: -247.501 Base-Backbone interact. energy: -1.441 local terms energy: -252.807163 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -61.724 Dist. restrs. and SS energy: -140.400 (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: 112 Temperature: 1.150000 Total energy: -952.526427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.526427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.126427 (E_RNA) where: Base-Base interactions energy: -552.615 where: short stacking energy: -249.072 Base-Backbone interact. energy: -1.654 local terms energy: -257.857402 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -66.574 Dist. restrs. and SS energy: -140.400 (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: 112 Temperature: 1.200000 Total energy: -900.409445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.409445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.409445 (E_RNA) where: Base-Base interactions energy: -490.494 where: short stacking energy: -214.726 Base-Backbone interact. energy: -1.310 local terms energy: -264.605429 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -62.700 Dist. restrs. and SS energy: -144.000 (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: 112 Temperature: 1.250000 Total energy: -846.731078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.731078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.131078 (E_RNA) where: Base-Base interactions energy: -504.506 where: short stacking energy: -204.037 Base-Backbone interact. energy: 1.121 local terms energy: -204.745416 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: -138.600 (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: 112 Temperature: 1.300000 Total energy: -761.816939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.816939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.416939 (E_RNA) where: Base-Base interactions energy: -431.074 where: short stacking energy: -191.736 Base-Backbone interact. energy: 2.086 local terms energy: -210.428813 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -44.337 tors. eta vs tors. theta energy: -37.360 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: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -800.158020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.158020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.958020 (E_RNA) where: Base-Base interactions energy: -454.250 where: short stacking energy: -183.629 Base-Backbone interact. energy: 0.501 local terms energy: -204.209455 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: -142.200 (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: 113 Temperature: 0.900000 Total energy: -1106.570838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.570838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.370838 (E_RNA) where: Base-Base interactions energy: -649.687 where: short stacking energy: -276.187 Base-Backbone interact. energy: -1.978 local terms energy: -312.706160 where: bonds (distance) C4'-P energy: -56.597 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -62.444 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -87.582 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1054.327167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.327167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.127167 (E_RNA) where: Base-Base interactions energy: -627.951 where: short stacking energy: -267.577 Base-Backbone interact. energy: -1.153 local terms energy: -283.023217 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -61.431 flat angles P-C4'-P energy: -45.734 tors. eta vs tors. theta energy: -73.998 Dist. restrs. and SS energy: -142.200 (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: 113 Temperature: 1.000000 Total energy: -1004.990959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.990959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.990959 (E_RNA) where: Base-Base interactions energy: -576.714 where: short stacking energy: -257.838 Base-Backbone interact. energy: -1.319 local terms energy: -282.958697 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -63.674 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -73.965 Dist. restrs. and SS energy: -144.000 (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: 113 Temperature: 1.050000 Total energy: -989.734316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.734316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.534316 (E_RNA) where: Base-Base interactions energy: -575.637 where: short stacking energy: -259.217 Base-Backbone interact. energy: -0.019 local terms energy: -271.878212 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -74.577 Dist. restrs. and SS energy: -142.200 (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: 113 Temperature: 1.100000 Total energy: -948.251338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.251338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.251338 (E_RNA) where: Base-Base interactions energy: -572.962 where: short stacking energy: -251.186 Base-Backbone interact. energy: 0.705 local terms energy: -231.994789 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -63.302 Dist. restrs. and SS energy: -144.000 (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: 113 Temperature: 1.150000 Total energy: -903.420023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.420023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.020023 (E_RNA) where: Base-Base interactions energy: -507.200 where: short stacking energy: -219.355 Base-Backbone interact. energy: -0.496 local terms energy: -255.323704 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -63.760 Dist. restrs. and SS energy: -140.400 (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: 113 Temperature: 1.200000 Total energy: -915.272210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.272210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.672210 (E_RNA) where: Base-Base interactions energy: -534.378 where: short stacking energy: -242.643 Base-Backbone interact. energy: -2.558 local terms energy: -239.736172 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -59.828 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -62.809 Dist. restrs. and SS energy: -138.600 (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: 113 Temperature: 1.250000 Total energy: -794.671647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.671647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.271647 (E_RNA) where: Base-Base interactions energy: -468.019 where: short stacking energy: -197.196 Base-Backbone interact. energy: -4.043 local terms energy: -209.209900 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -33.924 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: 113 Temperature: 1.300000 Total energy: -800.882793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.882793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.682793 (E_RNA) where: Base-Base interactions energy: -465.124 where: short stacking energy: -186.181 Base-Backbone interact. energy: 1.155 local terms energy: -194.713906 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: -142.200 (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: 113 Temperature: 1.350000 Total energy: -794.771026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.771026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.371026 (E_RNA) where: Base-Base interactions energy: -445.833 where: short stacking energy: -176.443 Base-Backbone interact. energy: 4.313 local terms energy: -212.851265 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: -140.400 (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: 114 Temperature: 0.900000 Total energy: -1096.985272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.985272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.785272 (E_RNA) where: Base-Base interactions energy: -648.002 where: short stacking energy: -282.503 Base-Backbone interact. energy: -2.409 local terms energy: -304.374588 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -63.860 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -84.613 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1047.948379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.948379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.748379 (E_RNA) where: Base-Base interactions energy: -615.799 where: short stacking energy: -263.637 Base-Backbone interact. energy: -3.606 local terms energy: -286.343173 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -79.513 Dist. restrs. and SS energy: -142.200 (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: 114 Temperature: 1.000000 Total energy: -1026.538660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.538660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.538660 (E_RNA) where: Base-Base interactions energy: -600.860 where: short stacking energy: -255.110 Base-Backbone interact. energy: 0.619 local terms energy: -282.297451 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -43.070 tors. eta vs tors. theta energy: -72.067 Dist. restrs. and SS energy: -144.000 (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: 114 Temperature: 1.050000 Total energy: -981.196583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.196583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.396583 (E_RNA) where: Base-Base interactions energy: -574.820 where: short stacking energy: -270.385 Base-Backbone interact. energy: -1.675 local terms energy: -267.901072 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -78.645 Dist. restrs. and SS energy: -136.800 (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: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -949.184756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.184756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.184756 (E_RNA) where: Base-Base interactions energy: -547.500 where: short stacking energy: -234.358 Base-Backbone interact. energy: -0.462 local terms energy: -257.222596 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -58.805 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -62.146 Dist. restrs. and SS energy: -144.000 (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: 114 Temperature: 1.150000 Total energy: -920.402610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.402610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.202610 (E_RNA) where: Base-Base interactions energy: -535.949 where: short stacking energy: -219.095 Base-Backbone interact. energy: -0.041 local terms energy: -242.212488 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -59.299 Dist. restrs. and SS energy: -142.200 (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: 114 Temperature: 1.200000 Total energy: -913.425995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.425995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.025995 (E_RNA) where: Base-Base interactions energy: -537.461 where: short stacking energy: -217.366 Base-Backbone interact. energy: 0.750 local terms energy: -236.315489 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -55.006 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -58.945 Dist. restrs. and SS energy: -140.400 (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: 114 Temperature: 1.250000 Total energy: -802.347780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.347780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.747780 (E_RNA) where: Base-Base interactions energy: -459.619 where: short stacking energy: -180.774 Base-Backbone interact. energy: -1.624 local terms energy: -220.505013 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: -120.600 (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: 114 Temperature: 1.300000 Total energy: -807.273678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.273678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.873678 (E_RNA) where: Base-Base interactions energy: -467.594 where: short stacking energy: -193.767 Base-Backbone interact. energy: -0.770 local terms energy: -198.510067 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: -140.400 (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: 114 Temperature: 1.350000 Total energy: -798.335791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.335791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.935791 (E_RNA) where: Base-Base interactions energy: -466.280 where: short stacking energy: -174.760 Base-Backbone interact. energy: 3.270 local terms energy: -194.925610 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: -140.400 (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: 115 Temperature: 0.900000 Total energy: -1103.562014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.562014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.162014 (E_RNA) where: Base-Base interactions energy: -671.973 where: short stacking energy: -290.496 Base-Backbone interact. energy: -0.377 local terms energy: -290.811626 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -82.254 Dist. restrs. and SS energy: -140.400 (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: -1062.977820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.977820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.977820 (E_RNA) where: Base-Base interactions energy: -641.517 where: short stacking energy: -272.512 Base-Backbone interact. energy: -1.429 local terms energy: -276.031576 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -78.707 Dist. restrs. and SS energy: -144.000 (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: 115 Temperature: 1.000000 Total energy: -977.023667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.023667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.823667 (E_RNA) where: Base-Base interactions energy: -560.630 where: short stacking energy: -255.311 Base-Backbone interact. energy: 0.995 local terms energy: -275.188781 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -69.045 Dist. restrs. and SS energy: -142.200 (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: 115 Temperature: 1.050000 Total energy: -974.557380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.557380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.157380 (E_RNA) where: Base-Base interactions energy: -565.602 where: short stacking energy: -251.782 Base-Backbone interact. energy: -2.787 local terms energy: -265.768541 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -72.519 Dist. restrs. and SS energy: -140.400 (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: 115 Temperature: 1.100000 Total energy: -928.313661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.313661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.313661 (E_RNA) where: Base-Base interactions energy: -529.596 where: short stacking energy: -246.963 Base-Backbone interact. energy: -0.719 local terms energy: -253.999082 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -66.539 Dist. restrs. and SS energy: -144.000 (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: 115 Temperature: 1.150000 Total energy: -915.039110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.039110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.639110 (E_RNA) where: Base-Base interactions energy: -538.008 where: short stacking energy: -220.595 Base-Backbone interact. energy: -0.451 local terms energy: -236.180429 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: -140.400 (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: 115 Temperature: 1.200000 Total energy: -878.153949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.153949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.953949 (E_RNA) where: Base-Base interactions energy: -520.062 where: short stacking energy: -224.588 Base-Backbone interact. energy: 2.981 local terms energy: -218.872907 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: -142.200 (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: 115 Temperature: 1.250000 Total energy: -834.930493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.930493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.530493 (E_RNA) where: Base-Base interactions energy: -488.957 where: short stacking energy: -203.535 Base-Backbone interact. energy: 1.316 local terms energy: -206.889182 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: -140.400 (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: 115 Temperature: 1.300000 Total energy: -738.264199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.264199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.464199 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -186.080 Base-Backbone interact. energy: -0.813 local terms energy: -210.240126 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -39.656 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: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -778.045273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.045273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.845273 (E_RNA) where: Base-Base interactions energy: -436.358 where: short stacking energy: -189.032 Base-Backbone interact. energy: -0.675 local terms energy: -198.811761 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: -142.200 (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: 116 Temperature: 0.900000 Total energy: -1101.522847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.522847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.922847 (E_RNA) where: Base-Base interactions energy: -665.731 where: short stacking energy: -286.897 Base-Backbone interact. energy: -1.089 local terms energy: -296.102554 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -63.731 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -82.366 Dist. restrs. and SS energy: -138.600 (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: 116 Temperature: 0.950000 Total energy: -1051.136605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.136605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.736605 (E_RNA) where: Base-Base interactions energy: -622.550 where: short stacking energy: -291.412 Base-Backbone interact. energy: -0.095 local terms energy: -288.091533 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -76.876 Dist. restrs. and SS energy: -140.400 (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: 116 Temperature: 1.000000 Total energy: -1008.123080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.123080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.923080 (E_RNA) where: Base-Base interactions energy: -601.591 where: short stacking energy: -267.714 Base-Backbone interact. energy: 3.913 local terms energy: -268.244882 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: -142.200 (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: 116 Temperature: 1.050000 Total energy: -989.358095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.358095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.158095 (E_RNA) where: Base-Base interactions energy: -574.995 where: short stacking energy: -253.015 Base-Backbone interact. energy: -1.369 local terms energy: -270.793717 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -61.506 Dist. restrs. and SS energy: -142.200 (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: 116 Temperature: 1.100000 Total energy: -941.082257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.082257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.682257 (E_RNA) where: Base-Base interactions energy: -561.372 where: short stacking energy: -226.483 Base-Backbone interact. energy: -1.235 local terms energy: -238.075529 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -60.351 Dist. restrs. and SS energy: -140.400 (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: 116 Temperature: 1.150000 Total energy: -899.875844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.875844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.675844 (E_RNA) where: Base-Base interactions energy: -510.485 where: short stacking energy: -229.005 Base-Backbone interact. energy: -0.390 local terms energy: -246.800952 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: -142.200 (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: 116 Temperature: 1.200000 Total energy: -906.874545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.874545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.674545 (E_RNA) where: Base-Base interactions energy: -531.813 where: short stacking energy: -228.433 Base-Backbone interact. energy: 0.374 local terms energy: -233.235387 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -61.510 Dist. restrs. and SS energy: -142.200 (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: 116 Temperature: 1.250000 Total energy: -848.623910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.623910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.223910 (E_RNA) where: Base-Base interactions energy: -479.395 where: short stacking energy: -207.621 Base-Backbone interact. energy: 0.742 local terms energy: -229.570847 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: -140.400 (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: 116 Temperature: 1.300000 Total energy: -786.544428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.544428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.344428 (E_RNA) where: Base-Base interactions energy: -455.512 where: short stacking energy: -181.460 Base-Backbone interact. energy: -3.106 local terms energy: -194.726378 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: -133.200 (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: 116 Temperature: 1.350000 Total energy: -733.840160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.840160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.440160 (E_RNA) where: Base-Base interactions energy: -414.851 where: short stacking energy: -168.537 Base-Backbone interact. energy: 1.123 local terms energy: -197.712036 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -38.254 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: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1088.414114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.414114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.414114 (E_RNA) where: Base-Base interactions energy: -656.057 where: short stacking energy: -283.683 Base-Backbone interact. energy: -1.501 local terms energy: -286.856504 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -76.786 Dist. restrs. and SS energy: -144.000 (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: 117 Temperature: 0.950000 Total energy: -1060.596522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.596522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.596522 (E_RNA) where: Base-Base interactions energy: -637.817 where: short stacking energy: -269.417 Base-Backbone interact. energy: -1.522 local terms energy: -277.257750 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -66.659 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -74.766 Dist. restrs. and SS energy: -144.000 (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: 117 Temperature: 1.000000 Total energy: -978.744051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.744051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.744051 (E_RNA) where: Base-Base interactions energy: -562.748 where: short stacking energy: -248.816 Base-Backbone interact. energy: -1.211 local terms energy: -270.784737 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -58.963 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -66.893 Dist. restrs. and SS energy: -144.000 (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: -982.279630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.279630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.079630 (E_RNA) where: Base-Base interactions energy: -586.425 where: short stacking energy: -265.184 Base-Backbone interact. energy: -2.201 local terms energy: -251.453550 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -65.501 Dist. restrs. and SS energy: -142.200 (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: 117 Temperature: 1.100000 Total energy: -940.478410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.478410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.278410 (E_RNA) where: Base-Base interactions energy: -559.614 where: short stacking energy: -238.992 Base-Backbone interact. energy: 2.162 local terms energy: -240.826980 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -58.630 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -926.058587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.058587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.458587 (E_RNA) where: Base-Base interactions energy: -559.493 where: short stacking energy: -245.997 Base-Backbone interact. energy: 3.264 local terms energy: -231.229804 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: -138.600 (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: 117 Temperature: 1.200000 Total energy: -873.437753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.437753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.237753 (E_RNA) where: Base-Base interactions energy: -491.791 where: short stacking energy: -204.954 Base-Backbone interact. energy: -0.968 local terms energy: -238.478744 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: -142.200 (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: 117 Temperature: 1.250000 Total energy: -879.555734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.555734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.155734 (E_RNA) where: Base-Base interactions energy: -526.375 where: short stacking energy: -224.313 Base-Backbone interact. energy: -0.010 local terms energy: -212.771171 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: -140.400 (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: 117 Temperature: 1.300000 Total energy: -843.199792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.199792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.599792 (E_RNA) where: Base-Base interactions energy: -496.774 where: short stacking energy: -193.000 Base-Backbone interact. energy: 1.341 local terms energy: -209.167054 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: -138.600 (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: 117 Temperature: 1.350000 Total energy: -684.880142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.880142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.080142 (E_RNA) where: Base-Base interactions energy: -383.780 where: short stacking energy: -149.091 Base-Backbone interact. energy: 0.169 local terms energy: -182.468382 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -37.352 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: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1083.882582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.882582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.882582 (E_RNA) where: Base-Base interactions energy: -645.457 where: short stacking energy: -278.181 Base-Backbone interact. energy: -1.792 local terms energy: -292.633696 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -58.277 flat angles C4'-P-C4' energy: -63.338 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -74.843 Dist. restrs. and SS energy: -144.000 (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: 118 Temperature: 0.950000 Total energy: -1069.698324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.698324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.498324 (E_RNA) where: Base-Base interactions energy: -640.067 where: short stacking energy: -278.757 Base-Backbone interact. energy: -0.896 local terms energy: -286.535467 where: bonds (distance) C4'-P energy: -57.306 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -79.349 Dist. restrs. and SS energy: -142.200 (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: 118 Temperature: 1.000000 Total energy: -993.293099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.293099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.293099 (E_RNA) where: Base-Base interactions energy: -590.334 where: short stacking energy: -248.931 Base-Backbone interact. energy: 0.117 local terms energy: -259.076572 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -58.485 Dist. restrs. and SS energy: -144.000 (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: 118 Temperature: 1.050000 Total energy: -969.590221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.590221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.390221 (E_RNA) where: Base-Base interactions energy: -573.791 where: short stacking energy: -248.766 Base-Backbone interact. energy: -1.761 local terms energy: -251.838852 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -64.674 Dist. restrs. and SS energy: -142.200 (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: 118 Temperature: 1.100000 Total energy: -938.617305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.617305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.617305 (E_RNA) where: Base-Base interactions energy: -529.977 where: short stacking energy: -225.801 Base-Backbone interact. energy: -1.054 local terms energy: -263.586872 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -61.818 flat angles P-C4'-P energy: -44.914 tors. eta vs tors. theta energy: -57.035 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -904.076238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.076238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.876238 (E_RNA) where: Base-Base interactions energy: -532.933 where: short stacking energy: -232.034 Base-Backbone interact. energy: -1.946 local terms energy: -226.997334 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: -142.200 (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: 118 Temperature: 1.200000 Total energy: -895.061148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.061148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.061148 (E_RNA) where: Base-Base interactions energy: -511.750 where: short stacking energy: -239.385 Base-Backbone interact. energy: -0.873 local terms energy: -238.437736 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: -144.000 (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: 118 Temperature: 1.250000 Total energy: -882.264818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.264818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.064818 (E_RNA) where: Base-Base interactions energy: -499.514 where: short stacking energy: -213.004 Base-Backbone interact. energy: 0.201 local terms energy: -240.751355 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -59.169 Dist. restrs. and SS energy: -142.200 (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: 118 Temperature: 1.300000 Total energy: -812.834052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.834052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.634052 (E_RNA) where: Base-Base interactions energy: -459.217 where: short stacking energy: -197.518 Base-Backbone interact. energy: -1.918 local terms energy: -218.498640 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: -133.200 (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: 118 Temperature: 1.350000 Total energy: -691.769745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.769745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.569745 (E_RNA) where: Base-Base interactions energy: -395.253 where: short stacking energy: -156.940 Base-Backbone interact. energy: 0.698 local terms energy: -182.015378 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -30.433 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: 119 Temperature: 0.900000 Total energy: -1083.260298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.260298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.260298 (E_RNA) where: Base-Base interactions energy: -650.930 where: short stacking energy: -276.924 Base-Backbone interact. energy: -1.910 local terms energy: -286.419779 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -60.162 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -80.055 Dist. restrs. and SS energy: -144.000 (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: 119 Temperature: 0.950000 Total energy: -1077.757498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.757498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.557498 (E_RNA) where: Base-Base interactions energy: -659.823 where: short stacking energy: -285.443 Base-Backbone interact. energy: -1.730 local terms energy: -274.004728 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -76.688 Dist. restrs. and SS energy: -142.200 (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: 119 Temperature: 1.000000 Total energy: -997.555315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.555315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.355315 (E_RNA) where: Base-Base interactions energy: -578.915 where: short stacking energy: -268.563 Base-Backbone interact. energy: -1.710 local terms energy: -274.730941 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -65.995 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -72.864 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -944.423282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.423282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.823282 (E_RNA) where: Base-Base interactions energy: -553.816 where: short stacking energy: -250.584 Base-Backbone interact. energy: 2.555 local terms energy: -254.562926 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: -138.600 (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: 119 Temperature: 1.100000 Total energy: -952.259439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.259439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.459439 (E_RNA) where: Base-Base interactions energy: -554.574 where: short stacking energy: -251.473 Base-Backbone interact. energy: -2.118 local terms energy: -258.768009 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -67.588 Dist. restrs. and SS energy: -136.800 (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: 119 Temperature: 1.150000 Total energy: -900.763145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.763145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.763145 (E_RNA) where: Base-Base interactions energy: -523.693 where: short stacking energy: -234.282 Base-Backbone interact. energy: -0.994 local terms energy: -241.076417 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: -135.000 (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: 119 Temperature: 1.200000 Total energy: -865.145029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.145029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.945029 (E_RNA) where: Base-Base interactions energy: -501.622 where: short stacking energy: -212.110 Base-Backbone interact. energy: -1.810 local terms energy: -219.513236 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -53.380 Dist. restrs. and SS energy: -142.200 (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: 119 Temperature: 1.250000 Total energy: -900.650535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.650535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.450535 (E_RNA) where: Base-Base interactions energy: -530.495 where: short stacking energy: -234.732 Base-Backbone interact. energy: -0.807 local terms energy: -227.148285 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -59.606 Dist. restrs. and SS energy: -142.200 (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: 119 Temperature: 1.300000 Total energy: -813.085379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.085379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.685379 (E_RNA) where: Base-Base interactions energy: -442.293 where: short stacking energy: -191.458 Base-Backbone interact. energy: -1.124 local terms energy: -229.267827 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: -140.400 (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: 119 Temperature: 1.350000 Total energy: -701.590105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.590105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.190105 (E_RNA) where: Base-Base interactions energy: -408.450 where: short stacking energy: -160.236 Base-Backbone interact. energy: -1.234 local terms energy: -169.506774 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: -122.400 (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: 120 Temperature: 0.900000 Total energy: -1110.096019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.096019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.096019 (E_RNA) where: Base-Base interactions energy: -660.381 where: short stacking energy: -282.694 Base-Backbone interact. energy: -4.643 local terms energy: -301.072360 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -61.382 flat angles C4'-P-C4' energy: -61.442 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -78.287 Dist. restrs. and SS energy: -144.000 (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: 120 Temperature: 0.950000 Total energy: -1034.053053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.053053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.653053 (E_RNA) where: Base-Base interactions energy: -604.116 where: short stacking energy: -252.692 Base-Backbone interact. energy: -0.288 local terms energy: -289.249124 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -59.668 flat angles C4'-P-C4' energy: -63.615 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -75.394 Dist. restrs. and SS energy: -140.400 (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: 120 Temperature: 1.000000 Total energy: -1009.507338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.507338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.507338 (E_RNA) where: Base-Base interactions energy: -583.034 where: short stacking energy: -248.015 Base-Backbone interact. energy: -1.409 local terms energy: -281.064881 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -71.338 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -943.749423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.749423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.749423 (E_RNA) where: Base-Base interactions energy: -546.011 where: short stacking energy: -233.059 Base-Backbone interact. energy: 1.930 local terms energy: -255.668926 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -43.402 tors. eta vs tors. theta energy: -59.124 Dist. restrs. and SS energy: -144.000 (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: 120 Temperature: 1.100000 Total energy: -932.891920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.891920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.891920 (E_RNA) where: Base-Base interactions energy: -547.800 where: short stacking energy: -240.527 Base-Backbone interact. energy: -1.451 local terms energy: -239.640576 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -67.786 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -893.615930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.615930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.015930 (E_RNA) where: Base-Base interactions energy: -527.995 where: short stacking energy: -216.709 Base-Backbone interact. energy: -2.213 local terms energy: -224.807310 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: -138.600 (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: 120 Temperature: 1.200000 Total energy: -844.926562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.926562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.126562 (E_RNA) where: Base-Base interactions energy: -487.006 where: short stacking energy: -207.402 Base-Backbone interact. energy: -0.512 local terms energy: -220.608589 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: -136.800 (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: 120 Temperature: 1.250000 Total energy: -868.332866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.332866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.532866 (E_RNA) where: Base-Base interactions energy: -498.392 where: short stacking energy: -220.649 Base-Backbone interact. energy: -0.436 local terms energy: -241.705093 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -64.247 Dist. restrs. and SS energy: -127.800 (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: 120 Temperature: 1.300000 Total energy: -796.531812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.531812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.331812 (E_RNA) where: Base-Base interactions energy: -451.778 where: short stacking energy: -195.048 Base-Backbone interact. energy: 1.212 local terms energy: -203.765226 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -60.341 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: -142.200 (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: 120 Temperature: 1.350000 Total energy: -736.102013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.102013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.502013 (E_RNA) where: Base-Base interactions energy: -428.088 where: short stacking energy: -162.939 Base-Backbone interact. energy: 1.681 local terms energy: -189.095023 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -29.138 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: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1114.466820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.466820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.466820 (E_RNA) where: Base-Base interactions energy: -675.766 where: short stacking energy: -280.995 Base-Backbone interact. energy: -1.364 local terms energy: -293.336573 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -45.893 tors. eta vs tors. theta energy: -79.304 Dist. restrs. and SS energy: -144.000 (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: 121 Temperature: 0.950000 Total energy: -1036.998361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.998361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.598361 (E_RNA) where: Base-Base interactions energy: -610.983 where: short stacking energy: -281.159 Base-Backbone interact. energy: -3.694 local terms energy: -281.921228 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -58.862 flat angles P-C4'-P energy: -42.261 tors. eta vs tors. theta energy: -77.995 Dist. restrs. and SS energy: -140.400 (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: 121 Temperature: 1.000000 Total energy: -995.026480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.026480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.026480 (E_RNA) where: Base-Base interactions energy: -593.952 where: short stacking energy: -254.802 Base-Backbone interact. energy: -0.414 local terms energy: -256.660945 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: -144.000 (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: 121 Temperature: 1.050000 Total energy: -982.953691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.953691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.753691 (E_RNA) where: Base-Base interactions energy: -573.410 where: short stacking energy: -273.725 Base-Backbone interact. energy: -1.264 local terms energy: -266.080131 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -71.969 Dist. restrs. and SS energy: -142.200 (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: 121 Temperature: 1.100000 Total energy: -963.186724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.186724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.786724 (E_RNA) where: Base-Base interactions energy: -560.073 where: short stacking energy: -251.281 Base-Backbone interact. energy: -2.167 local terms energy: -260.547312 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -62.373 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -67.427 Dist. restrs. and SS energy: -140.400 (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: 121 Temperature: 1.150000 Total energy: -923.364466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.364466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.564466 (E_RNA) where: Base-Base interactions energy: -539.067 where: short stacking energy: -241.961 Base-Backbone interact. energy: 0.574 local terms energy: -248.070724 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -54.414 Dist. restrs. and SS energy: -136.800 (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: 121 Temperature: 1.200000 Total energy: -833.587488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.587488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.387488 (E_RNA) where: Base-Base interactions energy: -470.567 where: short stacking energy: -213.036 Base-Backbone interact. energy: -1.010 local terms energy: -219.810864 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: -142.200 (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: 121 Temperature: 1.250000 Total energy: -828.965413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.965413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.765413 (E_RNA) where: Base-Base interactions energy: -479.331 where: short stacking energy: -217.392 Base-Backbone interact. energy: 0.799 local terms energy: -226.233895 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: -124.200 (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: 121 Temperature: 1.300000 Total energy: -785.541599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.541599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.141599 (E_RNA) where: Base-Base interactions energy: -464.769 where: short stacking energy: -180.621 Base-Backbone interact. energy: 1.658 local terms energy: -182.030506 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: -140.400 (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: 121 Temperature: 1.350000 Total energy: -728.980782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.980782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.580782 (E_RNA) where: Base-Base interactions energy: -408.625 where: short stacking energy: -162.779 Base-Backbone interact. energy: -1.070 local terms energy: -196.884964 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -31.073 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: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1098.747576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.747576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.547576 (E_RNA) where: Base-Base interactions energy: -665.698 where: short stacking energy: -282.490 Base-Backbone interact. energy: -1.873 local terms energy: -288.976241 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -62.685 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -82.999 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1038.229303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.229303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.029303 (E_RNA) where: Base-Base interactions energy: -598.004 where: short stacking energy: -265.435 Base-Backbone interact. energy: -3.669 local terms energy: -294.355957 where: bonds (distance) C4'-P energy: -55.720 bonds (distance) P-C4' energy: -58.605 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -79.913 Dist. restrs. and SS energy: -142.200 (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: 122 Temperature: 1.000000 Total energy: -1016.371544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.371544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.171544 (E_RNA) where: Base-Base interactions energy: -596.349 where: short stacking energy: -262.716 Base-Backbone interact. energy: -1.347 local terms energy: -276.476199 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -59.345 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -73.228 Dist. restrs. and SS energy: -142.200 (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: 122 Temperature: 1.050000 Total energy: -998.059132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.059132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.059132 (E_RNA) where: Base-Base interactions energy: -573.072 where: short stacking energy: -240.055 Base-Backbone interact. energy: -1.588 local terms energy: -279.399036 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -69.199 Dist. restrs. and SS energy: -144.000 (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: 122 Temperature: 1.100000 Total energy: -962.135863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.135863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.135863 (E_RNA) where: Base-Base interactions energy: -548.780 where: short stacking energy: -239.639 Base-Backbone interact. energy: -1.766 local terms energy: -267.590733 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -60.294 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -64.991 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -900.735621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.735621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.535621 (E_RNA) where: Base-Base interactions energy: -526.316 where: short stacking energy: -233.063 Base-Backbone interact. energy: -0.415 local terms energy: -231.804022 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -60.128 Dist. restrs. and SS energy: -142.200 (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: 122 Temperature: 1.200000 Total energy: -857.949573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.949573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.549573 (E_RNA) where: Base-Base interactions energy: -494.419 where: short stacking energy: -211.598 Base-Backbone interact. energy: -1.193 local terms energy: -239.937417 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -59.540 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -57.728 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: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -815.155054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.155054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.955054 (E_RNA) where: Base-Base interactions energy: -483.377 where: short stacking energy: -198.015 Base-Backbone interact. energy: -0.802 local terms energy: -188.776096 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -726.006411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.006411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.406411 (E_RNA) where: Base-Base interactions energy: -396.268 where: short stacking energy: -165.686 Base-Backbone interact. energy: -1.976 local terms energy: -207.161775 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -28.176 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: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -751.290700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.290700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.490700 (E_RNA) where: Base-Base interactions energy: -419.009 where: short stacking energy: -159.363 Base-Backbone interact. energy: 0.148 local terms energy: -195.629865 where: bonds (distance) C4'-P energy: -53.068 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: -136.800 (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: 123 Temperature: 0.900000 Total energy: -1116.881726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.881726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.681726 (E_RNA) where: Base-Base interactions energy: -677.599 where: short stacking energy: -298.058 Base-Backbone interact. energy: -1.638 local terms energy: -295.444989 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -45.519 tors. eta vs tors. theta energy: -90.485 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1036.485863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.485863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.485863 (E_RNA) where: Base-Base interactions energy: -608.892 where: short stacking energy: -285.007 Base-Backbone interact. energy: -1.600 local terms energy: -281.993953 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -65.257 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: -144.000 (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: 123 Temperature: 1.000000 Total energy: -1014.774207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.774207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.774207 (E_RNA) where: Base-Base interactions energy: -588.604 where: short stacking energy: -260.945 Base-Backbone interact. energy: -1.092 local terms energy: -281.077950 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -60.230 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -72.276 Dist. restrs. and SS energy: -144.000 (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: 123 Temperature: 1.050000 Total energy: -994.044507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.044507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.644507 (E_RNA) where: Base-Base interactions energy: -591.523 where: short stacking energy: -270.610 Base-Backbone interact. energy: -0.942 local terms energy: -261.179715 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -61.799 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -63.091 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -957.799149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.799149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.599149 (E_RNA) where: Base-Base interactions energy: -552.409 where: short stacking energy: -256.006 Base-Backbone interact. energy: -2.501 local terms energy: -260.689533 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -54.460 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -69.413 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -886.229153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.229153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.429153 (E_RNA) where: Base-Base interactions energy: -526.193 where: short stacking energy: -223.310 Base-Backbone interact. energy: -2.407 local terms energy: -229.829183 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -58.869 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -898.634384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.634384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.434384 (E_RNA) where: Base-Base interactions energy: -537.969 where: short stacking energy: -229.042 Base-Backbone interact. energy: 0.633 local terms energy: -219.098438 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -59.686 Dist. restrs. and SS energy: -142.200 (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: 123 Temperature: 1.250000 Total energy: -817.243192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.243192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.443192 (E_RNA) where: Base-Base interactions energy: -465.620 where: short stacking energy: -179.618 Base-Backbone interact. energy: 5.608 local terms energy: -220.431014 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: -136.800 (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: 123 Temperature: 1.300000 Total energy: -738.770876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.770876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.770876 (E_RNA) where: Base-Base interactions energy: -441.552 where: short stacking energy: -166.236 Base-Backbone interact. energy: 3.618 local terms energy: -183.837016 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -35.103 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: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -754.763612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.763612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.563612 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -178.362 Base-Backbone interact. energy: 2.111 local terms energy: -188.134865 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: -142.200 (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: 124 Temperature: 0.900000 Total energy: -1107.313993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.313993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.113993 (E_RNA) where: Base-Base interactions energy: -666.304 where: short stacking energy: -305.572 Base-Backbone interact. energy: -1.040 local terms energy: -297.769981 where: bonds (distance) C4'-P energy: -59.403 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -58.334 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -84.442 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1046.392814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.392814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.192814 (E_RNA) where: Base-Base interactions energy: -617.396 where: short stacking energy: -283.716 Base-Backbone interact. energy: -3.482 local terms energy: -283.314795 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -63.936 flat angles P-C4'-P energy: -43.505 tors. eta vs tors. theta energy: -78.618 Dist. restrs. and SS energy: -142.200 (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: 124 Temperature: 1.000000 Total energy: -998.115876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.115876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.115876 (E_RNA) where: Base-Base interactions energy: -582.127 where: short stacking energy: -253.669 Base-Backbone interact. energy: -1.745 local terms energy: -270.243839 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -76.588 Dist. restrs. and SS energy: -144.000 (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: 124 Temperature: 1.050000 Total energy: -998.772511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.772511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.372511 (E_RNA) where: Base-Base interactions energy: -593.146 where: short stacking energy: -279.341 Base-Backbone interact. energy: 1.204 local terms energy: -266.430220 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -73.730 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -947.969369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.969369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.769369 (E_RNA) where: Base-Base interactions energy: -554.962 where: short stacking energy: -247.394 Base-Backbone interact. energy: -0.486 local terms energy: -250.320684 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -64.847 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -882.857843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.857843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.057843 (E_RNA) where: Base-Base interactions energy: -519.766 where: short stacking energy: -232.613 Base-Backbone interact. energy: -0.107 local terms energy: -235.184954 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -59.691 Dist. restrs. and SS energy: -127.800 (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: 124 Temperature: 1.200000 Total energy: -868.706923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.706923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.506923 (E_RNA) where: Base-Base interactions energy: -513.874 where: short stacking energy: -213.461 Base-Backbone interact. energy: 0.980 local terms energy: -213.612726 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -865.759828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.759828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.759828 (E_RNA) where: Base-Base interactions energy: -512.961 where: short stacking energy: -202.543 Base-Backbone interact. energy: 4.873 local terms energy: -213.672435 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: -144.000 (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: 124 Temperature: 1.300000 Total energy: -792.345199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.345199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.745199 (E_RNA) where: Base-Base interactions energy: -463.614 where: short stacking energy: -199.081 Base-Backbone interact. energy: -2.308 local terms energy: -187.823066 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: -138.600 (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: 124 Temperature: 1.350000 Total energy: -721.271311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.271311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.471311 (E_RNA) where: Base-Base interactions energy: -425.121 where: short stacking energy: -168.610 Base-Backbone interact. energy: -3.740 local terms energy: -173.610267 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -31.441 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: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1093.120324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.120324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.120324 (E_RNA) where: Base-Base interactions energy: -643.218 where: short stacking energy: -275.793 Base-Backbone interact. energy: 0.878 local terms energy: -306.780954 where: bonds (distance) C4'-P energy: -62.921 bonds (distance) P-C4' energy: -63.477 flat angles C4'-P-C4' energy: -61.267 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -81.312 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1037.703715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.703715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.703715 (E_RNA) where: Base-Base interactions energy: -612.396 where: short stacking energy: -279.456 Base-Backbone interact. energy: -2.010 local terms energy: -288.297706 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -63.559 flat angles P-C4'-P energy: -48.579 tors. eta vs tors. theta energy: -72.682 Dist. restrs. and SS energy: -135.000 (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: 125 Temperature: 1.000000 Total energy: -1032.195056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.195056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.995056 (E_RNA) where: Base-Base interactions energy: -601.519 where: short stacking energy: -271.633 Base-Backbone interact. energy: -1.042 local terms energy: -287.433834 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -64.007 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -73.322 Dist. restrs. and SS energy: -142.200 (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: 125 Temperature: 1.050000 Total energy: -963.218900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.218900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.218900 (E_RNA) where: Base-Base interactions energy: -565.940 where: short stacking energy: -242.141 Base-Backbone interact. energy: 0.094 local terms energy: -253.372939 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -59.463 Dist. restrs. and SS energy: -144.000 (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: 125 Temperature: 1.100000 Total energy: -947.697008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.697008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.697008 (E_RNA) where: Base-Base interactions energy: -559.899 where: short stacking energy: -251.837 Base-Backbone interact. energy: -1.332 local terms energy: -242.465780 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -68.938 Dist. restrs. and SS energy: -144.000 (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: 125 Temperature: 1.150000 Total energy: -887.549573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.549573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.749573 (E_RNA) where: Base-Base interactions energy: -513.377 where: short stacking energy: -225.739 Base-Backbone interact. energy: -0.081 local terms energy: -246.291284 where: bonds (distance) C4'-P energy: -53.700 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: -127.800 (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: 125 Temperature: 1.200000 Total energy: -884.718434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.718434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.518434 (E_RNA) where: Base-Base interactions energy: -501.776 where: short stacking energy: -214.609 Base-Backbone interact. energy: -1.534 local terms energy: -239.208631 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -59.259 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -856.095083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.095083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.895083 (E_RNA) where: Base-Base interactions energy: -472.693 where: short stacking energy: -196.898 Base-Backbone interact. energy: -0.743 local terms energy: -240.459865 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: -142.200 (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: 125 Temperature: 1.300000 Total energy: -799.597291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.597291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.597291 (E_RNA) where: Base-Base interactions energy: -463.223 where: short stacking energy: -185.961 Base-Backbone interact. energy: -0.246 local terms energy: -192.127868 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: -144.000 (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: 125 Temperature: 1.350000 Total energy: -734.055348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.055348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.455348 (E_RNA) where: Base-Base interactions energy: -413.330 where: short stacking energy: -172.725 Base-Backbone interact. energy: 1.171 local terms energy: -201.296398 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: -120.600 (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: 126 Temperature: 0.900000 Total energy: -1093.807630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.807630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.807630 (E_RNA) where: Base-Base interactions energy: -653.543 where: short stacking energy: -282.681 Base-Backbone interact. energy: -3.234 local terms energy: -293.030405 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -63.717 flat angles P-C4'-P energy: -47.941 tors. eta vs tors. theta energy: -79.861 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1025.765533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.765533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.765533 (E_RNA) where: Base-Base interactions energy: -597.448 where: short stacking energy: -261.860 Base-Backbone interact. energy: -0.547 local terms energy: -283.770043 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -75.401 Dist. restrs. and SS energy: -144.000 (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: 126 Temperature: 1.000000 Total energy: -1003.293236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.293236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.893236 (E_RNA) where: Base-Base interactions energy: -601.394 where: short stacking energy: -264.124 Base-Backbone interact. energy: 1.819 local terms energy: -263.317928 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -65.829 Dist. restrs. and SS energy: -140.400 (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: -984.833820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.833820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.833820 (E_RNA) where: Base-Base interactions energy: -577.431 where: short stacking energy: -252.747 Base-Backbone interact. energy: -1.786 local terms energy: -261.617205 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -63.267 Dist. restrs. and SS energy: -144.000 (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: 126 Temperature: 1.100000 Total energy: -947.977421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.977421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.377421 (E_RNA) where: Base-Base interactions energy: -558.679 where: short stacking energy: -240.640 Base-Backbone interact. energy: 0.550 local terms energy: -251.248652 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -58.533 Dist. restrs. and SS energy: -138.600 (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: 126 Temperature: 1.150000 Total energy: -883.262841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.262841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.062841 (E_RNA) where: Base-Base interactions energy: -517.217 where: short stacking energy: -238.970 Base-Backbone interact. energy: 0.666 local terms energy: -233.512342 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: -133.200 (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: 126 Temperature: 1.200000 Total energy: -888.535390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.535390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.135390 (E_RNA) where: Base-Base interactions energy: -503.032 where: short stacking energy: -228.511 Base-Backbone interact. energy: -0.985 local terms energy: -244.117960 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -60.537 Dist. restrs. and SS energy: -140.400 (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: 126 Temperature: 1.250000 Total energy: -844.725732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.725732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.325732 (E_RNA) where: Base-Base interactions energy: -491.686 where: short stacking energy: -204.559 Base-Backbone interact. energy: -1.238 local terms energy: -211.401783 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: -140.400 (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: 126 Temperature: 1.300000 Total energy: -759.515234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.515234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.315234 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -171.345 Base-Backbone interact. energy: -1.941 local terms energy: -191.970192 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: -142.200 (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: 126 Temperature: 1.350000 Total energy: -711.928341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.928341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.328341 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -188.205 Base-Backbone interact. energy: -3.227 local terms energy: -178.812387 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -37.986 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: 127 Temperature: 0.900000 Total energy: -1074.664611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.664611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.264611 (E_RNA) where: Base-Base interactions energy: -630.877 where: short stacking energy: -266.766 Base-Backbone interact. energy: -0.629 local terms energy: -302.758244 where: bonds (distance) C4'-P energy: -62.371 bonds (distance) P-C4' energy: -63.063 flat angles C4'-P-C4' energy: -64.865 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -71.934 Dist. restrs. and SS energy: -140.400 (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: 127 Temperature: 0.950000 Total energy: -1016.025239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.025239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.825239 (E_RNA) where: Base-Base interactions energy: -590.602 where: short stacking energy: -271.946 Base-Backbone interact. energy: -1.022 local terms energy: -282.200586 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -65.976 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -64.237 Dist. restrs. and SS energy: -142.200 (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: 127 Temperature: 1.000000 Total energy: -1001.785627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.785627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.785627 (E_RNA) where: Base-Base interactions energy: -589.047 where: short stacking energy: -270.009 Base-Backbone interact. energy: -2.088 local terms energy: -266.650449 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -81.556 Dist. restrs. and SS energy: -144.000 (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: 127 Temperature: 1.050000 Total energy: -1001.455632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.455632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.255632 (E_RNA) where: Base-Base interactions energy: -591.068 where: short stacking energy: -273.942 Base-Backbone interact. energy: -1.004 local terms energy: -267.182765 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -59.666 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -80.637 Dist. restrs. and SS energy: -142.200 (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: 127 Temperature: 1.100000 Total energy: -964.931756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.931756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.931756 (E_RNA) where: Base-Base interactions energy: -548.082 where: short stacking energy: -250.555 Base-Backbone interact. energy: -1.744 local terms energy: -271.104853 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -72.555 Dist. restrs. and SS energy: -144.000 (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: 127 Temperature: 1.150000 Total energy: -906.994802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.994802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.794802 (E_RNA) where: Base-Base interactions energy: -517.849 where: short stacking energy: -241.583 Base-Backbone interact. energy: 0.087 local terms energy: -247.032593 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -61.312 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -57.374 Dist. restrs. and SS energy: -142.200 (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: 127 Temperature: 1.200000 Total energy: -859.761006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.761006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.161006 (E_RNA) where: Base-Base interactions energy: -501.989 where: short stacking energy: -234.319 Base-Backbone interact. energy: -0.916 local terms energy: -227.256676 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: -129.600 (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: 127 Temperature: 1.250000 Total energy: -867.890946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.890946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.690946 (E_RNA) where: Base-Base interactions energy: -494.874 where: short stacking energy: -223.340 Base-Backbone interact. energy: -0.940 local terms energy: -229.876880 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -60.299 Dist. restrs. and SS energy: -142.200 (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: 127 Temperature: 1.300000 Total energy: -788.526910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.526910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.326910 (E_RNA) where: Base-Base interactions energy: -445.156 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.862 local terms energy: -200.308968 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: -142.200 (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: 127 Temperature: 1.350000 Total energy: -695.335019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.335019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.735019 (E_RNA) where: Base-Base interactions energy: -382.819 where: short stacking energy: -154.477 Base-Backbone interact. energy: 1.830 local terms energy: -202.745510 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -28.762 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: 128 Temperature: 0.900000 Total energy: -1066.089942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.089942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.889942 (E_RNA) where: Base-Base interactions energy: -628.133 where: short stacking energy: -277.228 Base-Backbone interact. energy: -1.698 local terms energy: -294.059014 where: bonds (distance) C4'-P energy: -60.528 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -78.336 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1014.329037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.329037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.729037 (E_RNA) where: Base-Base interactions energy: -582.143 where: short stacking energy: -261.142 Base-Backbone interact. energy: 1.291 local terms energy: -294.876257 where: bonds (distance) C4'-P energy: -55.866 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -61.737 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -75.303 Dist. restrs. and SS energy: -138.600 (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: 128 Temperature: 1.000000 Total energy: -1001.004361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.004361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.804361 (E_RNA) where: Base-Base interactions energy: -589.200 where: short stacking energy: -268.300 Base-Backbone interact. energy: -0.968 local terms energy: -268.636270 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -74.766 Dist. restrs. and SS energy: -142.200 (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: 128 Temperature: 1.050000 Total energy: -1006.168429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.168429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.168429 (E_RNA) where: Base-Base interactions energy: -579.355 where: short stacking energy: -258.760 Base-Backbone interact. energy: -1.887 local terms energy: -280.926393 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -63.846 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -76.438 Dist. restrs. and SS energy: -144.000 (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: 128 Temperature: 1.100000 Total energy: -931.257536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.257536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.657536 (E_RNA) where: Base-Base interactions energy: -542.085 where: short stacking energy: -225.463 Base-Backbone interact. energy: 0.609 local terms energy: -251.181900 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -59.628 Dist. restrs. and SS energy: -138.600 (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: 128 Temperature: 1.150000 Total energy: -908.550833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.550833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.350833 (E_RNA) where: Base-Base interactions energy: -535.309 where: short stacking energy: -240.218 Base-Backbone interact. energy: 0.773 local terms energy: -231.814615 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: -142.200 (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: 128 Temperature: 1.200000 Total energy: -888.960082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.960082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.960082 (E_RNA) where: Base-Base interactions energy: -508.212 where: short stacking energy: -218.585 Base-Backbone interact. energy: -0.837 local terms energy: -253.911921 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -60.627 Dist. restrs. and SS energy: -126.000 (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: 128 Temperature: 1.250000 Total energy: -880.559677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.559677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.359677 (E_RNA) where: Base-Base interactions energy: -497.767 where: short stacking energy: -217.953 Base-Backbone interact. energy: 2.035 local terms energy: -242.627052 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: -142.200 (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: 128 Temperature: 1.300000 Total energy: -808.040631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.040631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.440631 (E_RNA) where: Base-Base interactions energy: -463.306 where: short stacking energy: -179.543 Base-Backbone interact. energy: 0.180 local terms energy: -206.315230 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: -138.600 (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: 128 Temperature: 1.350000 Total energy: -737.771316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.771316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.171316 (E_RNA) where: Base-Base interactions energy: -423.463 where: short stacking energy: -172.046 Base-Backbone interact. energy: 1.350 local terms energy: -195.058935 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -26.287 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: 129 Temperature: 0.900000 Total energy: -1084.951067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.951067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.751067 (E_RNA) where: Base-Base interactions energy: -626.731 where: short stacking energy: -271.144 Base-Backbone interact. energy: -1.444 local terms energy: -314.576809 where: bonds (distance) C4'-P energy: -61.025 bonds (distance) P-C4' energy: -64.687 flat angles C4'-P-C4' energy: -65.270 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -78.057 Dist. restrs. and SS energy: -142.200 (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: 129 Temperature: 0.950000 Total energy: -1028.260482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.260482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.260482 (E_RNA) where: Base-Base interactions energy: -601.144 where: short stacking energy: -254.074 Base-Backbone interact. energy: -2.734 local terms energy: -280.382274 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -69.234 Dist. restrs. and SS energy: -144.000 (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: 129 Temperature: 1.000000 Total energy: -997.848687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.848687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.848687 (E_RNA) where: Base-Base interactions energy: -591.626 where: short stacking energy: -258.854 Base-Backbone interact. energy: -2.163 local terms energy: -260.059891 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -69.597 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -970.058340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.058340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.058340 (E_RNA) where: Base-Base interactions energy: -555.754 where: short stacking energy: -241.078 Base-Backbone interact. energy: -2.712 local terms energy: -267.592846 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -64.189 Dist. restrs. and SS energy: -144.000 (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: 129 Temperature: 1.100000 Total energy: -976.363116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.363116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.163116 (E_RNA) where: Base-Base interactions energy: -581.597 where: short stacking energy: -252.040 Base-Backbone interact. energy: -0.336 local terms energy: -252.229574 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -63.628 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -876.545533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.545533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.345533 (E_RNA) where: Base-Base interactions energy: -504.124 where: short stacking energy: -214.791 Base-Backbone interact. energy: -0.023 local terms energy: -248.198099 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -53.202 Dist. restrs. and SS energy: -124.200 (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: 129 Temperature: 1.200000 Total energy: -885.739895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.739895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.339895 (E_RNA) where: Base-Base interactions energy: -517.528 where: short stacking energy: -214.858 Base-Backbone interact. energy: -0.941 local terms energy: -226.871443 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -58.912 Dist. restrs. and SS energy: -140.400 (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: 129 Temperature: 1.250000 Total energy: -807.339481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.339481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.739481 (E_RNA) where: Base-Base interactions energy: -457.745 where: short stacking energy: -194.928 Base-Backbone interact. energy: 0.331 local terms energy: -211.324987 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -851.976616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.976616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.976616 (E_RNA) where: Base-Base interactions energy: -496.215 where: short stacking energy: -209.841 Base-Backbone interact. energy: 1.268 local terms energy: -213.030024 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: -144.000 (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: 129 Temperature: 1.350000 Total energy: -738.165234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.165234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.765234 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -174.310 Base-Backbone interact. energy: -0.061 local terms energy: -205.650875 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: -122.400 (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: 130 Temperature: 0.900000 Total energy: -1077.258046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.258046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.258046 (E_RNA) where: Base-Base interactions energy: -640.850 where: short stacking energy: -283.979 Base-Backbone interact. energy: -5.215 local terms energy: -287.193173 where: bonds (distance) C4'-P energy: -57.964 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -62.922 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -73.749 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1039.160750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.160750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.960750 (E_RNA) where: Base-Base interactions energy: -612.797 where: short stacking energy: -273.693 Base-Backbone interact. energy: -0.201 local terms energy: -283.963421 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -59.966 flat angles C4'-P-C4' energy: -64.477 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -70.871 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -994.227065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.227065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.227065 (E_RNA) where: Base-Base interactions energy: -575.201 where: short stacking energy: -260.601 Base-Backbone interact. energy: 1.199 local terms energy: -276.225752 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -68.479 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -953.810705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.810705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.610705 (E_RNA) where: Base-Base interactions energy: -565.637 where: short stacking energy: -234.241 Base-Backbone interact. energy: 2.634 local terms energy: -248.607788 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -55.396 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -959.283791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.283791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.283791 (E_RNA) where: Base-Base interactions energy: -549.591 where: short stacking energy: -254.236 Base-Backbone interact. energy: -0.271 local terms energy: -265.421962 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -57.651 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -65.626 Dist. restrs. and SS energy: -144.000 (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: 130 Temperature: 1.150000 Total energy: -876.571537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.571537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.771537 (E_RNA) where: Base-Base interactions energy: -503.322 where: short stacking energy: -229.679 Base-Backbone interact. energy: 3.647 local terms energy: -249.095808 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -53.743 Dist. restrs. and SS energy: -127.800 (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: 130 Temperature: 1.200000 Total energy: -849.189267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.189267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.189267 (E_RNA) where: Base-Base interactions energy: -481.787 where: short stacking energy: -190.122 Base-Backbone interact. energy: -1.936 local terms energy: -221.466776 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: -144.000 (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: 130 Temperature: 1.250000 Total energy: -880.429699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.429699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.429699 (E_RNA) where: Base-Base interactions energy: -481.230 where: short stacking energy: -216.856 Base-Backbone interact. energy: -2.471 local terms energy: -252.729142 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -63.453 Dist. restrs. and SS energy: -144.000 (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: 130 Temperature: 1.300000 Total energy: -855.123578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.123578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.923578 (E_RNA) where: Base-Base interactions energy: -487.654 where: short stacking energy: -199.502 Base-Backbone interact. energy: 0.842 local terms energy: -226.111295 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -56.317 Dist. restrs. and SS energy: -142.200 (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: 130 Temperature: 1.350000 Total energy: -720.317388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.317388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.517388 (E_RNA) where: Base-Base interactions energy: -412.846 where: short stacking energy: -174.108 Base-Backbone interact. energy: 0.880 local terms energy: -189.550922 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -34.007 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: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1074.818719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.818719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.418719 (E_RNA) where: Base-Base interactions energy: -651.196 where: short stacking energy: -282.571 Base-Backbone interact. energy: -2.693 local terms energy: -280.529881 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -74.129 Dist. restrs. and SS energy: -140.400 (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: -1041.781349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.781349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.781349 (E_RNA) where: Base-Base interactions energy: -605.416 where: short stacking energy: -280.538 Base-Backbone interact. energy: -0.181 local terms energy: -292.185113 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -55.382 flat angles C4'-P-C4' energy: -68.566 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -78.482 Dist. restrs. and SS energy: -144.000 (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: 131 Temperature: 1.000000 Total energy: -996.980242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.980242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.780242 (E_RNA) where: Base-Base interactions energy: -578.829 where: short stacking energy: -250.585 Base-Backbone interact. energy: -0.855 local terms energy: -275.096217 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -60.120 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -68.094 Dist. restrs. and SS energy: -142.200 (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: 131 Temperature: 1.050000 Total energy: -970.252356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.252356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.052356 (E_RNA) where: Base-Base interactions energy: -559.487 where: short stacking energy: -256.680 Base-Backbone interact. energy: 3.208 local terms energy: -271.773251 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -57.952 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -66.627 Dist. restrs. and SS energy: -142.200 (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: 131 Temperature: 1.100000 Total energy: -937.509229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.509229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.309229 (E_RNA) where: Base-Base interactions energy: -534.211 where: short stacking energy: -250.775 Base-Backbone interact. energy: 1.987 local terms energy: -263.085418 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -67.804 Dist. restrs. and SS energy: -142.200 (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: 131 Temperature: 1.150000 Total energy: -865.438576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.438576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.038576 (E_RNA) where: Base-Base interactions energy: -487.514 where: short stacking energy: -182.597 Base-Backbone interact. energy: 0.272 local terms energy: -237.795981 where: bonds (distance) C4'-P energy: -56.444 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: -140.400 (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: 131 Temperature: 1.200000 Total energy: -845.630285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.630285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.030285 (E_RNA) where: Base-Base interactions energy: -501.741 where: short stacking energy: -209.509 Base-Backbone interact. energy: -1.591 local terms energy: -212.698467 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: -129.600 (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: 131 Temperature: 1.250000 Total energy: -853.010381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.010381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.610381 (E_RNA) where: Base-Base interactions energy: -482.244 where: short stacking energy: -220.313 Base-Backbone interact. energy: 0.046 local terms energy: -230.412804 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -60.973 Dist. restrs. and SS energy: -140.400 (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: 131 Temperature: 1.300000 Total energy: -847.998069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.998069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.398069 (E_RNA) where: Base-Base interactions energy: -491.800 where: short stacking energy: -213.138 Base-Backbone interact. energy: -1.193 local terms energy: -216.405862 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -54.698 Dist. restrs. and SS energy: -138.600 (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: 131 Temperature: 1.350000 Total energy: -726.146483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.146483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.946483 (E_RNA) where: Base-Base interactions energy: -420.927 where: short stacking energy: -184.639 Base-Backbone interact. energy: -0.108 local terms energy: -189.911323 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -35.571 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: 132 Temperature: 0.900000 Total energy: -1057.598348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.598348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.598348 (E_RNA) where: Base-Base interactions energy: -624.425 where: short stacking energy: -286.791 Base-Backbone interact. energy: -3.198 local terms energy: -285.975422 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -77.856 Dist. restrs. and SS energy: -144.000 (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: 132 Temperature: 0.950000 Total energy: -1049.445421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.445421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.045421 (E_RNA) where: Base-Base interactions energy: -626.686 where: short stacking energy: -270.028 Base-Backbone interact. energy: 0.148 local terms energy: -282.508272 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -61.689 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -78.171 Dist. restrs. and SS energy: -140.400 (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: 132 Temperature: 1.000000 Total energy: -991.236816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.236816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.036816 (E_RNA) where: Base-Base interactions energy: -597.050 where: short stacking energy: -266.044 Base-Backbone interact. energy: 0.814 local terms energy: -252.801339 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -69.945 Dist. restrs. and SS energy: -142.200 (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: 132 Temperature: 1.050000 Total energy: -1003.881402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.881402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.881402 (E_RNA) where: Base-Base interactions energy: -598.623 where: short stacking energy: -272.214 Base-Backbone interact. energy: -1.713 local terms energy: -259.545694 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -68.833 Dist. restrs. and SS energy: -144.000 (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: 132 Temperature: 1.100000 Total energy: -938.736367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.736367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.736367 (E_RNA) where: Base-Base interactions energy: -523.486 where: short stacking energy: -223.430 Base-Backbone interact. energy: 0.917 local terms energy: -272.167126 where: bonds (distance) C4'-P energy: -54.439 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -66.358 Dist. restrs. and SS energy: -144.000 (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: 132 Temperature: 1.150000 Total energy: -895.866990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.866990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.466990 (E_RNA) where: Base-Base interactions energy: -516.072 where: short stacking energy: -221.060 Base-Backbone interact. energy: 1.063 local terms energy: -240.457920 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -59.725 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -55.785 Dist. restrs. and SS energy: -140.400 (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: 132 Temperature: 1.200000 Total energy: -873.249950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.249950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.649950 (E_RNA) where: Base-Base interactions energy: -498.975 where: short stacking energy: -208.124 Base-Backbone interact. energy: -0.749 local terms energy: -243.925117 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -63.872 Dist. restrs. and SS energy: -129.600 (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: 132 Temperature: 1.250000 Total energy: -869.056189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.056189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.056189 (E_RNA) where: Base-Base interactions energy: -503.068 where: short stacking energy: -204.750 Base-Backbone interact. energy: -0.821 local terms energy: -221.167834 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -60.068 Dist. restrs. and SS energy: -144.000 (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: 132 Temperature: 1.300000 Total energy: -855.671872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.671872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.471872 (E_RNA) where: Base-Base interactions energy: -492.387 where: short stacking energy: -210.213 Base-Backbone interact. energy: 0.844 local terms energy: -221.928609 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: -142.200 (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: 132 Temperature: 1.350000 Total energy: -710.807082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.807082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.007082 (E_RNA) where: Base-Base interactions energy: -395.226 where: short stacking energy: -144.073 Base-Backbone interact. energy: -0.883 local terms energy: -195.897460 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -13.407 Dist. restrs. and SS energy: -118.800 (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: 133 Temperature: 0.900000 Total energy: -1063.761521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.761521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.761521 (E_RNA) where: Base-Base interactions energy: -618.661 where: short stacking energy: -288.789 Base-Backbone interact. energy: -0.730 local terms energy: -300.371164 where: bonds (distance) C4'-P energy: -55.433 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -63.189 flat angles P-C4'-P energy: -47.218 tors. eta vs tors. theta energy: -80.518 Dist. restrs. and SS energy: -144.000 (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: 133 Temperature: 0.950000 Total energy: -1053.119907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.119907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.119907 (E_RNA) where: Base-Base interactions energy: -622.003 where: short stacking energy: -277.122 Base-Backbone interact. energy: 1.136 local terms energy: -288.253100 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -62.951 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -75.676 Dist. restrs. and SS energy: -144.000 (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: 133 Temperature: 1.000000 Total energy: -986.960135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.960135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.760135 (E_RNA) where: Base-Base interactions energy: -584.554 where: short stacking energy: -277.478 Base-Backbone interact. energy: 2.700 local terms energy: -262.905847 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -56.994 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -70.457 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -973.099353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.099353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.099353 (E_RNA) where: Base-Base interactions energy: -560.158 where: short stacking energy: -248.961 Base-Backbone interact. energy: -0.378 local terms energy: -268.563341 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -60.433 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -67.738 Dist. restrs. and SS energy: -144.000 (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: 133 Temperature: 1.100000 Total energy: -946.107900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.107900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.107900 (E_RNA) where: Base-Base interactions energy: -543.755 where: short stacking energy: -233.970 Base-Backbone interact. energy: -2.181 local terms energy: -256.171054 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -58.028 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -67.190 Dist. restrs. and SS energy: -144.000 (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: 133 Temperature: 1.150000 Total energy: -887.540760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.540760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.540760 (E_RNA) where: Base-Base interactions energy: -533.997 where: short stacking energy: -225.375 Base-Backbone interact. energy: 0.780 local terms energy: -228.323990 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -57.273 Dist. restrs. and SS energy: -126.000 (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: -863.465490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.465490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.265490 (E_RNA) where: Base-Base interactions energy: -496.496 where: short stacking energy: -191.069 Base-Backbone interact. energy: -0.530 local terms energy: -224.238868 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: -142.200 (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: 133 Temperature: 1.250000 Total energy: -847.244481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.244481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.244481 (E_RNA) where: Base-Base interactions energy: -469.889 where: short stacking energy: -199.019 Base-Backbone interact. energy: -1.379 local terms energy: -231.975635 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: -144.000 (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: 133 Temperature: 1.300000 Total energy: -825.233188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.233188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.433188 (E_RNA) where: Base-Base interactions energy: -461.864 where: short stacking energy: -202.162 Base-Backbone interact. energy: -0.916 local terms energy: -225.652969 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -53.546 Dist. restrs. and SS energy: -136.800 (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: 133 Temperature: 1.350000 Total energy: -706.043232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.043232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.843232 (E_RNA) where: Base-Base interactions energy: -372.741 where: short stacking energy: -158.073 Base-Backbone interact. energy: 1.202 local terms energy: -219.304520 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -39.562 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: 134 Temperature: 0.900000 Total energy: -1075.503812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.503812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.503812 (E_RNA) where: Base-Base interactions energy: -640.170 where: short stacking energy: -275.307 Base-Backbone interact. energy: -1.538 local terms energy: -289.796085 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -58.293 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -77.227 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1029.470783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.470783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.270783 (E_RNA) where: Base-Base interactions energy: -613.205 where: short stacking energy: -281.533 Base-Backbone interact. energy: -3.427 local terms energy: -270.638754 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -74.807 Dist. restrs. and SS energy: -142.200 (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: 134 Temperature: 1.000000 Total energy: -1016.030729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.030729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.030729 (E_RNA) where: Base-Base interactions energy: -604.106 where: short stacking energy: -255.596 Base-Backbone interact. energy: 0.032 local terms energy: -267.956975 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -66.130 Dist. restrs. and SS energy: -144.000 (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: 134 Temperature: 1.050000 Total energy: -972.994947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.994947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.594947 (E_RNA) where: Base-Base interactions energy: -579.931 where: short stacking energy: -254.755 Base-Backbone interact. energy: 0.746 local terms energy: -253.410031 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -65.243 Dist. restrs. and SS energy: -140.400 (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: 134 Temperature: 1.100000 Total energy: -952.954138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.954138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.354138 (E_RNA) where: Base-Base interactions energy: -551.293 where: short stacking energy: -259.414 Base-Backbone interact. energy: -0.796 local terms energy: -262.265060 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -57.738 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -44.495 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: -138.600 (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: 134 Temperature: 1.150000 Total energy: -890.415713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.415713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.015713 (E_RNA) where: Base-Base interactions energy: -508.836 where: short stacking energy: -236.059 Base-Backbone interact. energy: -1.108 local terms energy: -249.072205 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -62.858 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: -131.400 (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: 134 Temperature: 1.200000 Total energy: -858.537386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.537386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.537386 (E_RNA) where: Base-Base interactions energy: -490.372 where: short stacking energy: -219.007 Base-Backbone interact. energy: -0.542 local terms energy: -223.623146 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -53.936 Dist. restrs. and SS energy: -144.000 (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: 134 Temperature: 1.250000 Total energy: -823.330224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.330224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.330224 (E_RNA) where: Base-Base interactions energy: -471.653 where: short stacking energy: -194.044 Base-Backbone interact. energy: -1.398 local terms energy: -206.278969 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: -144.000 (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: 134 Temperature: 1.300000 Total energy: -843.747772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.747772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.947772 (E_RNA) where: Base-Base interactions energy: -496.900 where: short stacking energy: -208.349 Base-Backbone interact. energy: -1.839 local terms energy: -208.208201 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: -136.800 (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: 134 Temperature: 1.350000 Total energy: -703.790568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.790568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.990568 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.393 local terms energy: -196.646607 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -32.472 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: 135 Temperature: 0.900000 Total energy: -1080.391844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.391844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.191844 (E_RNA) where: Base-Base interactions energy: -645.201 where: short stacking energy: -279.766 Base-Backbone interact. energy: -2.992 local terms energy: -289.998726 where: bonds (distance) C4'-P energy: -54.921 bonds (distance) P-C4' energy: -61.646 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -80.490 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1017.718558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.718558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.718558 (E_RNA) where: Base-Base interactions energy: -592.031 where: short stacking energy: -282.842 Base-Backbone interact. energy: -0.432 local terms energy: -281.254886 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -56.106 flat angles P-C4'-P energy: -43.680 tors. eta vs tors. theta energy: -77.323 Dist. restrs. and SS energy: -144.000 (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: 135 Temperature: 1.000000 Total energy: -1010.267055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.267055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.267055 (E_RNA) where: Base-Base interactions energy: -590.791 where: short stacking energy: -268.976 Base-Backbone interact. energy: -1.176 local terms energy: -274.300210 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -75.129 Dist. restrs. and SS energy: -144.000 (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: 135 Temperature: 1.050000 Total energy: -990.109322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.109322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.909322 (E_RNA) where: Base-Base interactions energy: -575.766 where: short stacking energy: -256.785 Base-Backbone interact. energy: -2.029 local terms energy: -270.114301 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -60.343 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -71.953 Dist. restrs. and SS energy: -142.200 (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: 135 Temperature: 1.100000 Total energy: -969.638200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.638200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.438200 (E_RNA) where: Base-Base interactions energy: -577.217 where: short stacking energy: -267.089 Base-Backbone interact. energy: -0.354 local terms energy: -249.867939 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -71.870 Dist. restrs. and SS energy: -142.200 (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: 135 Temperature: 1.150000 Total energy: -876.301804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.301804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.301804 (E_RNA) where: Base-Base interactions energy: -504.965 where: short stacking energy: -207.323 Base-Backbone interact. energy: 1.582 local terms energy: -228.919448 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: -144.000 (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: 135 Temperature: 1.200000 Total energy: -869.414217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.414217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.614217 (E_RNA) where: Base-Base interactions energy: -493.007 where: short stacking energy: -227.143 Base-Backbone interact. energy: -1.272 local terms energy: -247.335457 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -53.213 Dist. restrs. and SS energy: -127.800 (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: 135 Temperature: 1.250000 Total energy: -839.244070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.244070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.844070 (E_RNA) where: Base-Base interactions energy: -479.669 where: short stacking energy: -212.678 Base-Backbone interact. energy: -1.202 local terms energy: -217.972863 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: -140.400 (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: 135 Temperature: 1.300000 Total energy: -803.091839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.091839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.891839 (E_RNA) where: Base-Base interactions energy: -445.024 where: short stacking energy: -173.645 Base-Backbone interact. energy: 0.080 local terms energy: -215.947421 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: -142.200 (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: 135 Temperature: 1.350000 Total energy: -678.999940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.999940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.999940 (E_RNA) where: Base-Base interactions energy: -392.046 where: short stacking energy: -151.750 Base-Backbone interact. energy: -1.560 local terms energy: -168.393804 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: -117.000 (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: -1096.578188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.578188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.578188 (E_RNA) where: Base-Base interactions energy: -643.203 where: short stacking energy: -276.904 Base-Backbone interact. energy: -1.451 local terms energy: -307.924608 where: bonds (distance) C4'-P energy: -58.524 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -63.247 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -83.212 Dist. restrs. and SS energy: -144.000 (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: 136 Temperature: 0.950000 Total energy: -1038.195131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.195131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.195131 (E_RNA) where: Base-Base interactions energy: -600.900 where: short stacking energy: -287.237 Base-Backbone interact. energy: -1.254 local terms energy: -292.040959 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -59.729 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -83.968 Dist. restrs. and SS energy: -144.000 (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: 136 Temperature: 1.000000 Total energy: -1015.106470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.106470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.906470 (E_RNA) where: Base-Base interactions energy: -585.426 where: short stacking energy: -269.946 Base-Backbone interact. energy: -2.669 local terms energy: -284.811486 where: bonds (distance) C4'-P energy: -56.513 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -65.432 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -74.346 Dist. restrs. and SS energy: -142.200 (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: 136 Temperature: 1.050000 Total energy: -1002.740444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.740444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.740444 (E_RNA) where: Base-Base interactions energy: -584.242 where: short stacking energy: -251.616 Base-Backbone interact. energy: -0.305 local terms energy: -274.193001 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -75.238 Dist. restrs. and SS energy: -144.000 (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: 136 Temperature: 1.100000 Total energy: -964.859811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.859811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.859811 (E_RNA) where: Base-Base interactions energy: -571.294 where: short stacking energy: -240.641 Base-Backbone interact. energy: -3.181 local terms energy: -246.384739 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -62.867 Dist. restrs. and SS energy: -144.000 (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: 136 Temperature: 1.150000 Total energy: -879.343047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.343047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.143047 (E_RNA) where: Base-Base interactions energy: -511.651 where: short stacking energy: -224.587 Base-Backbone interact. energy: -0.201 local terms energy: -234.290668 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: -133.200 (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: 136 Temperature: 1.200000 Total energy: -882.078156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.078156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.478156 (E_RNA) where: Base-Base interactions energy: -506.525 where: short stacking energy: -217.472 Base-Backbone interact. energy: -0.559 local terms energy: -245.393959 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: -129.600 (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: 136 Temperature: 1.250000 Total energy: -871.028432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.028432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.628432 (E_RNA) where: Base-Base interactions energy: -507.384 where: short stacking energy: -215.102 Base-Backbone interact. energy: 0.799 local terms energy: -224.042966 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: -140.400 (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: 136 Temperature: 1.300000 Total energy: -794.532815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.532815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.532815 (E_RNA) where: Base-Base interactions energy: -451.162 where: short stacking energy: -168.984 Base-Backbone interact. energy: -1.806 local terms energy: -197.565255 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: -144.000 (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: 136 Temperature: 1.350000 Total energy: -662.684975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.684975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.284975 (E_RNA) where: Base-Base interactions energy: -371.779 where: short stacking energy: -147.736 Base-Backbone interact. energy: 2.073 local terms energy: -179.578544 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -26.343 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: 137 Temperature: 0.900000 Total energy: -1102.290405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.290405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.890405 (E_RNA) where: Base-Base interactions energy: -670.401 where: short stacking energy: -281.586 Base-Backbone interact. energy: -1.204 local terms energy: -290.284711 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -84.262 Dist. restrs. and SS energy: -140.400 (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: 137 Temperature: 0.950000 Total energy: -1019.785275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.785275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.785275 (E_RNA) where: Base-Base interactions energy: -599.508 where: short stacking energy: -269.465 Base-Backbone interact. energy: -1.083 local terms energy: -275.194335 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -65.889 Dist. restrs. and SS energy: -144.000 (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: 137 Temperature: 1.000000 Total energy: -1034.465224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.465224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.065224 (E_RNA) where: Base-Base interactions energy: -608.537 where: short stacking energy: -276.926 Base-Backbone interact. energy: -2.222 local terms energy: -283.306239 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -75.963 Dist. restrs. and SS energy: -140.400 (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: 137 Temperature: 1.050000 Total energy: -985.662013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.662013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.662013 (E_RNA) where: Base-Base interactions energy: -575.212 where: short stacking energy: -276.055 Base-Backbone interact. energy: -2.680 local terms energy: -263.769867 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -72.610 Dist. restrs. and SS energy: -144.000 (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: 137 Temperature: 1.100000 Total energy: -950.781911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.781911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.381911 (E_RNA) where: Base-Base interactions energy: -550.911 where: short stacking energy: -244.803 Base-Backbone interact. energy: -1.699 local terms energy: -257.771288 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -64.714 Dist. restrs. and SS energy: -140.400 (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: 137 Temperature: 1.150000 Total energy: -882.658405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.658405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.858405 (E_RNA) where: Base-Base interactions energy: -507.100 where: short stacking energy: -227.807 Base-Backbone interact. energy: 1.613 local terms energy: -240.370850 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -56.785 Dist. restrs. and SS energy: -136.800 (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: 137 Temperature: 1.200000 Total energy: -845.432756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.432756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.832756 (E_RNA) where: Base-Base interactions energy: -487.035 where: short stacking energy: -220.383 Base-Backbone interact. energy: -1.391 local terms energy: -227.406537 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: -129.600 (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: 137 Temperature: 1.250000 Total energy: -869.865734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.865734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.865734 (E_RNA) where: Base-Base interactions energy: -495.781 where: short stacking energy: -217.358 Base-Backbone interact. energy: -1.165 local terms energy: -228.919724 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: -144.000 (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: 137 Temperature: 1.300000 Total energy: -833.935247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.935247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.535247 (E_RNA) where: Base-Base interactions energy: -498.891 where: short stacking energy: -194.710 Base-Backbone interact. energy: -0.345 local terms energy: -194.299272 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: -140.400 (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: 137 Temperature: 1.350000 Total energy: -732.996242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.996242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.596242 (E_RNA) where: Base-Base interactions energy: -419.164 where: short stacking energy: -177.295 Base-Backbone interact. energy: 2.298 local terms energy: -193.729883 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -32.355 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: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1099.801076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.801076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.801076 (E_RNA) where: Base-Base interactions energy: -659.338 where: short stacking energy: -283.623 Base-Backbone interact. energy: -1.143 local terms energy: -295.320078 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -81.189 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1024.692898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.692898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.292898 (E_RNA) where: Base-Base interactions energy: -594.733 where: short stacking energy: -273.371 Base-Backbone interact. energy: -1.178 local terms energy: -288.381464 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -59.157 flat angles C4'-P-C4' energy: -65.248 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -70.361 Dist. restrs. and SS energy: -140.400 (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: 138 Temperature: 1.000000 Total energy: -1008.100204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.100204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.700204 (E_RNA) where: Base-Base interactions energy: -595.100 where: short stacking energy: -266.909 Base-Backbone interact. energy: -2.524 local terms energy: -270.076204 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -71.737 Dist. restrs. and SS energy: -140.400 (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: 138 Temperature: 1.050000 Total energy: -979.012004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.012004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.012004 (E_RNA) where: Base-Base interactions energy: -582.677 where: short stacking energy: -251.688 Base-Backbone interact. energy: 0.275 local terms energy: -252.609716 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -66.399 Dist. restrs. and SS energy: -144.000 (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: 138 Temperature: 1.100000 Total energy: -929.842585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.842585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.242585 (E_RNA) where: Base-Base interactions energy: -544.023 where: short stacking energy: -249.818 Base-Backbone interact. energy: -2.330 local terms energy: -244.889327 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -57.368 Dist. restrs. and SS energy: -138.600 (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: 138 Temperature: 1.150000 Total energy: -885.638459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.638459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.038459 (E_RNA) where: Base-Base interactions energy: -509.385 where: short stacking energy: -221.836 Base-Backbone interact. energy: -0.413 local terms energy: -237.240675 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -59.907 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -855.142917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.142917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.942917 (E_RNA) where: Base-Base interactions energy: -490.384 where: short stacking energy: -212.950 Base-Backbone interact. energy: -1.673 local terms energy: -220.885920 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: -142.200 (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: 138 Temperature: 1.250000 Total energy: -858.683045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.683045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.083045 (E_RNA) where: Base-Base interactions energy: -488.617 where: short stacking energy: -212.292 Base-Backbone interact. energy: -2.080 local terms energy: -238.385886 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: -129.600 (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: 138 Temperature: 1.300000 Total energy: -757.551703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.551703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.751703 (E_RNA) where: Base-Base interactions energy: -463.897 where: short stacking energy: -197.172 Base-Backbone interact. energy: 2.583 local terms energy: -177.437604 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -37.354 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: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -769.291365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.291365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.291365 (E_RNA) where: Base-Base interactions energy: -432.585 where: short stacking energy: -197.455 Base-Backbone interact. energy: 2.214 local terms energy: -212.920236 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: -126.000 (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: 139 Temperature: 0.900000 Total energy: -1105.615880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.615880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.215880 (E_RNA) where: Base-Base interactions energy: -675.862 where: short stacking energy: -287.101 Base-Backbone interact. energy: -1.561 local terms energy: -287.792334 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -66.390 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -81.404 Dist. restrs. and SS energy: -140.400 (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: 139 Temperature: 0.950000 Total energy: -1038.290669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.290669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.290669 (E_RNA) where: Base-Base interactions energy: -617.003 where: short stacking energy: -277.950 Base-Backbone interact. energy: -0.243 local terms energy: -277.044494 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -68.670 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -77.292 Dist. restrs. and SS energy: -144.000 (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: 139 Temperature: 1.000000 Total energy: -994.520413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.520413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.120413 (E_RNA) where: Base-Base interactions energy: -591.484 where: short stacking energy: -269.242 Base-Backbone interact. energy: -1.355 local terms energy: -261.281268 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -68.012 Dist. restrs. and SS energy: -140.400 (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: -1001.592711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.592711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.592711 (E_RNA) where: Base-Base interactions energy: -577.246 where: short stacking energy: -265.707 Base-Backbone interact. energy: -0.761 local terms energy: -279.586519 where: bonds (distance) C4'-P energy: -58.355 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -46.190 tors. eta vs tors. theta energy: -70.542 Dist. restrs. and SS energy: -144.000 (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: 139 Temperature: 1.100000 Total energy: -926.343213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.343213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.143213 (E_RNA) where: Base-Base interactions energy: -531.339 where: short stacking energy: -235.141 Base-Backbone interact. energy: -1.273 local terms energy: -251.530412 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -65.171 Dist. restrs. and SS energy: -142.200 (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: 139 Temperature: 1.150000 Total energy: -887.571442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.571442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.371442 (E_RNA) where: Base-Base interactions energy: -519.782 where: short stacking energy: -220.488 Base-Backbone interact. energy: -1.703 local terms energy: -223.886577 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -57.100 Dist. restrs. and SS energy: -142.200 (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: 139 Temperature: 1.200000 Total energy: -888.300178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.300178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.700178 (E_RNA) where: Base-Base interactions energy: -490.335 where: short stacking energy: -206.609 Base-Backbone interact. energy: -0.840 local terms energy: -258.524510 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: -138.600 (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: 139 Temperature: 1.250000 Total energy: -862.368430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.368430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.968430 (E_RNA) where: Base-Base interactions energy: -496.295 where: short stacking energy: -221.212 Base-Backbone interact. energy: -2.056 local terms energy: -241.617518 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -44.262 tors. eta vs tors. theta energy: -57.182 Dist. restrs. and SS energy: -122.400 (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: 139 Temperature: 1.300000 Total energy: -761.926653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.926653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.326653 (E_RNA) where: Base-Base interactions energy: -428.685 where: short stacking energy: -174.885 Base-Backbone interact. energy: -0.779 local terms energy: -211.862897 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -31.121 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: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -725.314478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.314478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.314478 (E_RNA) where: Base-Base interactions energy: -412.958 where: short stacking energy: -170.557 Base-Backbone interact. energy: -1.533 local terms energy: -184.822732 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: -126.000 (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: 140 Temperature: 0.900000 Total energy: -1124.210178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.210178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.210178 (E_RNA) where: Base-Base interactions energy: -692.527 where: short stacking energy: -290.352 Base-Backbone interact. energy: -0.887 local terms energy: -286.796351 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -60.067 flat angles P-C4'-P energy: -43.190 tors. eta vs tors. theta energy: -81.328 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1048.208509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.208509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.008509 (E_RNA) where: Base-Base interactions energy: -613.986 where: short stacking energy: -274.149 Base-Backbone interact. energy: -1.894 local terms energy: -290.128734 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -62.303 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -79.576 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -984.446733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.446733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.446733 (E_RNA) where: Base-Base interactions energy: -568.707 where: short stacking energy: -265.588 Base-Backbone interact. energy: -0.748 local terms energy: -270.991388 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -58.761 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -72.832 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1000.851902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.851902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.651902 (E_RNA) where: Base-Base interactions energy: -590.276 where: short stacking energy: -263.097 Base-Backbone interact. energy: -2.761 local terms energy: -265.614925 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -70.104 Dist. restrs. and SS energy: -142.200 (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: 140 Temperature: 1.100000 Total energy: -949.324429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.324429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.724429 (E_RNA) where: Base-Base interactions energy: -550.052 where: short stacking energy: -237.320 Base-Backbone interact. energy: 2.045 local terms energy: -262.718270 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -61.082 Dist. restrs. and SS energy: -138.600 (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: 140 Temperature: 1.150000 Total energy: -941.093192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.093192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.693192 (E_RNA) where: Base-Base interactions energy: -550.462 where: short stacking energy: -234.906 Base-Backbone interact. energy: 0.263 local terms energy: -250.494355 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: -140.400 (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: 140 Temperature: 1.200000 Total energy: -877.055234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.055234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.855234 (E_RNA) where: Base-Base interactions energy: -492.294 where: short stacking energy: -220.920 Base-Backbone interact. energy: -0.512 local terms energy: -242.049349 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: -142.200 (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: 140 Temperature: 1.250000 Total energy: -853.518423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.518423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.118423 (E_RNA) where: Base-Base interactions energy: -510.617 where: short stacking energy: -221.085 Base-Backbone interact. energy: -1.947 local terms energy: -218.554574 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -43.585 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: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -744.334194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.334194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.734194 (E_RNA) where: Base-Base interactions energy: -424.196 where: short stacking energy: -171.654 Base-Backbone interact. energy: 1.154 local terms energy: -200.691643 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -35.745 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: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -724.119692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.119692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.719692 (E_RNA) where: Base-Base interactions energy: -410.220 where: short stacking energy: -171.119 Base-Backbone interact. energy: 0.943 local terms energy: -192.443503 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: -122.400 (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: -1102.110466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.110466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.110466 (E_RNA) where: Base-Base interactions energy: -663.479 where: short stacking energy: -290.481 Base-Backbone interact. energy: -1.944 local terms energy: -292.687933 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -62.295 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -84.504 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1041.740769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.740769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.340769 (E_RNA) where: Base-Base interactions energy: -614.276 where: short stacking energy: -267.844 Base-Backbone interact. energy: -1.587 local terms energy: -285.477896 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -58.110 flat angles C4'-P-C4' energy: -65.214 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: -140.400 (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: 141 Temperature: 1.000000 Total energy: -1003.809720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.809720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.409720 (E_RNA) where: Base-Base interactions energy: -598.302 where: short stacking energy: -274.302 Base-Backbone interact. energy: -1.120 local terms energy: -263.987881 where: bonds (distance) C4'-P energy: -54.915 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -66.678 Dist. restrs. and SS energy: -140.400 (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: 141 Temperature: 1.050000 Total energy: -974.334962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.334962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.134962 (E_RNA) where: Base-Base interactions energy: -586.877 where: short stacking energy: -254.059 Base-Backbone interact. energy: -0.658 local terms energy: -244.600387 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -66.038 Dist. restrs. and SS energy: -142.200 (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: 141 Temperature: 1.100000 Total energy: -928.121558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.121558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.521558 (E_RNA) where: Base-Base interactions energy: -527.211 where: short stacking energy: -228.635 Base-Backbone interact. energy: -0.736 local terms energy: -261.573920 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -56.528 Dist. restrs. and SS energy: -138.600 (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: 141 Temperature: 1.150000 Total energy: -938.956985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.956985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.956985 (E_RNA) where: Base-Base interactions energy: -549.528 where: short stacking energy: -240.775 Base-Backbone interact. energy: 1.414 local terms energy: -246.843347 where: bonds (distance) C4'-P energy: -54.666 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -66.072 Dist. restrs. and SS energy: -144.000 (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: 141 Temperature: 1.200000 Total energy: -916.805143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.805143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.605143 (E_RNA) where: Base-Base interactions energy: -533.392 where: short stacking energy: -223.434 Base-Backbone interact. energy: 0.708 local terms energy: -241.921330 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -62.159 Dist. restrs. and SS energy: -142.200 (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: 141 Temperature: 1.250000 Total energy: -842.113722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.113722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.313722 (E_RNA) where: Base-Base interactions energy: -488.826 where: short stacking energy: -218.703 Base-Backbone interact. energy: 1.737 local terms energy: -227.225373 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -54.553 Dist. restrs. and SS energy: -127.800 (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: 141 Temperature: 1.300000 Total energy: -742.330400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.330400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.730400 (E_RNA) where: Base-Base interactions energy: -414.295 where: short stacking energy: -177.948 Base-Backbone interact. energy: 0.194 local terms energy: -207.629106 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -42.966 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: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -722.941265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.941265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.541265 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -184.706 Base-Backbone interact. energy: 1.607 local terms energy: -196.103419 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -38.301 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: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1103.137190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.137190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.937190 (E_RNA) where: Base-Base interactions energy: -666.130 where: short stacking energy: -287.081 Base-Backbone interact. energy: -1.606 local terms energy: -293.201571 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -63.635 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -76.422 Dist. restrs. and SS energy: -142.200 (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: 142 Temperature: 0.950000 Total energy: -1044.542514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.542514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.142514 (E_RNA) where: Base-Base interactions energy: -611.549 where: short stacking energy: -263.840 Base-Backbone interact. energy: -4.015 local terms energy: -288.578575 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -59.392 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -73.804 Dist. restrs. and SS energy: -140.400 (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: 142 Temperature: 1.000000 Total energy: -1022.654727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.654727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.254727 (E_RNA) where: Base-Base interactions energy: -594.138 where: short stacking energy: -269.647 Base-Backbone interact. energy: -2.664 local terms energy: -285.453017 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -79.559 Dist. restrs. and SS energy: -140.400 (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: 142 Temperature: 1.050000 Total energy: -992.646665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.646665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.646665 (E_RNA) where: Base-Base interactions energy: -584.985 where: short stacking energy: -276.980 Base-Backbone interact. energy: 1.906 local terms energy: -265.567799 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -63.479 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -73.920 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -944.513026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.513026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.513026 (E_RNA) where: Base-Base interactions energy: -527.983 where: short stacking energy: -244.732 Base-Backbone interact. energy: -0.465 local terms energy: -272.064883 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -69.755 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -910.122695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.122695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.922695 (E_RNA) where: Base-Base interactions energy: -536.079 where: short stacking energy: -219.029 Base-Backbone interact. energy: -0.481 local terms energy: -231.362188 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -65.212 Dist. restrs. and SS energy: -142.200 (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: 142 Temperature: 1.200000 Total energy: -869.742999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.742999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.742999 (E_RNA) where: Base-Base interactions energy: -486.610 where: short stacking energy: -225.135 Base-Backbone interact. energy: -0.728 local terms energy: -256.405636 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -58.397 Dist. restrs. and SS energy: -126.000 (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: 142 Temperature: 1.250000 Total energy: -856.478895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.478895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.078895 (E_RNA) where: Base-Base interactions energy: -494.592 where: short stacking energy: -202.057 Base-Backbone interact. energy: -0.694 local terms energy: -220.793665 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: -140.400 (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: 142 Temperature: 1.300000 Total energy: -713.341303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.341303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.741303 (E_RNA) where: Base-Base interactions energy: -397.468 where: short stacking energy: -165.184 Base-Backbone interact. energy: 2.419 local terms energy: -197.692507 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -37.308 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: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -722.486811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.486811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.886811 (E_RNA) where: Base-Base interactions energy: -394.458 where: short stacking energy: -166.092 Base-Backbone interact. energy: 0.193 local terms energy: -198.622209 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: -129.600 (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: 143 Temperature: 0.900000 Total energy: -1109.270812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.270812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.270812 (E_RNA) where: Base-Base interactions energy: -666.309 where: short stacking energy: -281.077 Base-Backbone interact. energy: -2.443 local terms energy: -296.518945 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -62.572 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -82.360 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1041.739688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.739688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.339688 (E_RNA) where: Base-Base interactions energy: -623.716 where: short stacking energy: -277.155 Base-Backbone interact. energy: -1.227 local terms energy: -276.396616 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -63.832 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -76.303 Dist. restrs. and SS energy: -140.400 (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: 143 Temperature: 1.000000 Total energy: -1023.188572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.188572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.188572 (E_RNA) where: Base-Base interactions energy: -607.549 where: short stacking energy: -277.498 Base-Backbone interact. energy: -1.225 local terms energy: -270.414145 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -74.361 Dist. restrs. and SS energy: -144.000 (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: 143 Temperature: 1.050000 Total energy: -970.594606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.594606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.594606 (E_RNA) where: Base-Base interactions energy: -578.415 where: short stacking energy: -254.308 Base-Backbone interact. energy: -2.337 local terms energy: -245.842841 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: -144.000 (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: 143 Temperature: 1.100000 Total energy: -993.885383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.885383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.085383 (E_RNA) where: Base-Base interactions energy: -588.465 where: short stacking energy: -270.967 Base-Backbone interact. energy: -1.823 local terms energy: -266.797448 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -72.103 Dist. restrs. and SS energy: -136.800 (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: 143 Temperature: 1.150000 Total energy: -896.958247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.958247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.158247 (E_RNA) where: Base-Base interactions energy: -522.695 where: short stacking energy: -221.624 Base-Backbone interact. energy: -0.908 local terms energy: -245.555097 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -67.968 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -921.748279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.748279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.348279 (E_RNA) where: Base-Base interactions energy: -518.340 where: short stacking energy: -248.371 Base-Backbone interact. energy: 0.373 local terms energy: -263.381826 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -67.170 Dist. restrs. and SS energy: -140.400 (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: 143 Temperature: 1.250000 Total energy: -856.806910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.806910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.606910 (E_RNA) where: Base-Base interactions energy: -490.620 where: short stacking energy: -211.803 Base-Backbone interact. energy: 0.563 local terms energy: -224.549826 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -692.026953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.026953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.226953 (E_RNA) where: Base-Base interactions energy: -378.863 where: short stacking energy: -168.659 Base-Backbone interact. energy: -1.841 local terms energy: -192.522369 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -33.699 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: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -714.609802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.609802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.809802 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -168.437 Base-Backbone interact. energy: 1.735 local terms energy: -189.919725 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: -127.800 (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: 144 Temperature: 0.900000 Total energy: -1104.887330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.887330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.687330 (E_RNA) where: Base-Base interactions energy: -664.190 where: short stacking energy: -288.475 Base-Backbone interact. energy: 2.944 local terms energy: -301.441754 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -64.584 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -82.845 Dist. restrs. and SS energy: -142.200 (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: 144 Temperature: 0.950000 Total energy: -1040.328208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.328208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.328208 (E_RNA) where: Base-Base interactions energy: -610.239 where: short stacking energy: -260.690 Base-Backbone interact. energy: 1.807 local terms energy: -287.896404 where: bonds (distance) C4'-P energy: -61.183 bonds (distance) P-C4' energy: -55.891 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -73.107 Dist. restrs. and SS energy: -144.000 (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: 144 Temperature: 1.000000 Total energy: -1003.301213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.301213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.301213 (E_RNA) where: Base-Base interactions energy: -583.891 where: short stacking energy: -250.285 Base-Backbone interact. energy: 1.194 local terms energy: -276.604641 where: bonds (distance) C4'-P energy: -52.405 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -64.583 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -66.016 Dist. restrs. and SS energy: -144.000 (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: 144 Temperature: 1.050000 Total energy: -976.888552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.888552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.488552 (E_RNA) where: Base-Base interactions energy: -574.251 where: short stacking energy: -257.789 Base-Backbone interact. energy: -0.713 local terms energy: -261.524697 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -70.512 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -970.958470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.958470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.758470 (E_RNA) where: Base-Base interactions energy: -579.689 where: short stacking energy: -248.722 Base-Backbone interact. energy: -1.174 local terms energy: -247.896235 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -72.381 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -892.556892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.556892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.756892 (E_RNA) where: Base-Base interactions energy: -525.306 where: short stacking energy: -257.703 Base-Backbone interact. energy: 1.132 local terms energy: -240.583471 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -66.949 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -899.422954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.422954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.222954 (E_RNA) where: Base-Base interactions energy: -531.736 where: short stacking energy: -233.642 Base-Backbone interact. energy: -0.502 local terms energy: -224.984974 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -58.422 Dist. restrs. and SS energy: -142.200 (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: 144 Temperature: 1.250000 Total energy: -842.111805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.111805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.111805 (E_RNA) where: Base-Base interactions energy: -468.765 where: short stacking energy: -195.131 Base-Backbone interact. energy: 0.270 local terms energy: -229.616142 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: -144.000 (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: 144 Temperature: 1.300000 Total energy: -763.765272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.765272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.365272 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -181.168 Base-Backbone interact. energy: 2.797 local terms energy: -196.688979 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: -131.400 (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: 144 Temperature: 1.350000 Total energy: -711.151429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.151429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.751429 (E_RNA) where: Base-Base interactions energy: -400.945 where: short stacking energy: -158.619 Base-Backbone interact. energy: 0.819 local terms energy: -188.625795 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -25.429 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: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1109.762088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.762088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.762088 (E_RNA) where: Base-Base interactions energy: -664.706 where: short stacking energy: -275.956 Base-Backbone interact. energy: -2.272 local terms energy: -298.783616 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -57.927 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -87.415 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1040.780651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.780651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.580651 (E_RNA) where: Base-Base interactions energy: -612.992 where: short stacking energy: -277.244 Base-Backbone interact. energy: -3.361 local terms energy: -282.227580 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -78.157 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1000.545325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.545325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.545325 (E_RNA) where: Base-Base interactions energy: -599.324 where: short stacking energy: -267.103 Base-Backbone interact. energy: -0.484 local terms energy: -256.737447 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -70.254 Dist. restrs. and SS energy: -144.000 (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: 145 Temperature: 1.050000 Total energy: -984.315177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.315177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.315177 (E_RNA) where: Base-Base interactions energy: -578.762 where: short stacking energy: -252.289 Base-Backbone interact. energy: -1.474 local terms energy: -260.078844 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -73.988 Dist. restrs. and SS energy: -144.000 (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: 145 Temperature: 1.100000 Total energy: -955.026410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.026410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.026410 (E_RNA) where: Base-Base interactions energy: -558.438 where: short stacking energy: -244.063 Base-Backbone interact. energy: -1.766 local terms energy: -250.821699 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -70.497 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -917.334803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.334803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.334803 (E_RNA) where: Base-Base interactions energy: -515.102 where: short stacking energy: -236.677 Base-Backbone interact. energy: -0.226 local terms energy: -258.007425 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -44.807 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: -144.000 (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: 145 Temperature: 1.200000 Total energy: -878.720639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.720639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.120639 (E_RNA) where: Base-Base interactions energy: -526.616 where: short stacking energy: -213.791 Base-Backbone interact. energy: -0.021 local terms energy: -222.483755 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: -129.600 (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: 145 Temperature: 1.250000 Total energy: -856.896547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.896547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.896547 (E_RNA) where: Base-Base interactions energy: -474.995 where: short stacking energy: -187.055 Base-Backbone interact. energy: -2.398 local terms energy: -235.503704 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: -144.000 (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: 145 Temperature: 1.300000 Total energy: -791.339900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.339900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.139900 (E_RNA) where: Base-Base interactions energy: -452.147 where: short stacking energy: -185.625 Base-Backbone interact. energy: 1.430 local terms energy: -207.422747 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: -133.200 (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: 145 Temperature: 1.350000 Total energy: -696.953830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.953830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.953830 (E_RNA) where: Base-Base interactions energy: -382.773 where: short stacking energy: -156.204 Base-Backbone interact. energy: 0.757 local terms energy: -197.938132 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: -117.000 (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: 146 Temperature: 0.900000 Total energy: -1091.368405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.368405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.168405 (E_RNA) where: Base-Base interactions energy: -649.155 where: short stacking energy: -275.097 Base-Backbone interact. energy: -2.402 local terms energy: -297.611373 where: bonds (distance) C4'-P energy: -60.412 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -80.889 Dist. restrs. and SS energy: -142.200 (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: 146 Temperature: 0.950000 Total energy: -1048.414910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.414910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.414910 (E_RNA) where: Base-Base interactions energy: -629.476 where: short stacking energy: -290.030 Base-Backbone interact. energy: -3.079 local terms energy: -271.859709 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -60.214 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -81.582 Dist. restrs. and SS energy: -144.000 (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: 146 Temperature: 1.000000 Total energy: -989.148335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.148335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.148335 (E_RNA) where: Base-Base interactions energy: -579.972 where: short stacking energy: -271.350 Base-Backbone interact. energy: -0.765 local terms energy: -264.410804 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -67.622 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -983.703875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.703875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.503875 (E_RNA) where: Base-Base interactions energy: -581.341 where: short stacking energy: -248.691 Base-Backbone interact. energy: -2.182 local terms energy: -257.980959 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -65.412 Dist. restrs. and SS energy: -142.200 (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: 146 Temperature: 1.100000 Total energy: -960.823385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.823385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.623385 (E_RNA) where: Base-Base interactions energy: -560.610 where: short stacking energy: -250.300 Base-Backbone interact. energy: -0.742 local terms energy: -257.270513 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -66.933 Dist. restrs. and SS energy: -142.200 (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: 146 Temperature: 1.150000 Total energy: -885.810504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.810504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.610504 (E_RNA) where: Base-Base interactions energy: -507.625 where: short stacking energy: -209.793 Base-Backbone interact. energy: 0.680 local terms energy: -236.665703 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: -142.200 (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: 146 Temperature: 1.200000 Total energy: -877.343544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.343544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.943544 (E_RNA) where: Base-Base interactions energy: -509.346 where: short stacking energy: -219.364 Base-Backbone interact. energy: -2.513 local terms energy: -225.084571 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: -140.400 (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: 146 Temperature: 1.250000 Total energy: -887.280173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.280173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.480173 (E_RNA) where: Base-Base interactions energy: -525.626 where: short stacking energy: -208.412 Base-Backbone interact. energy: -0.652 local terms energy: -233.201897 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: -127.800 (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: 146 Temperature: 1.300000 Total energy: -800.031297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.031297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.831297 (E_RNA) where: Base-Base interactions energy: -465.530 where: short stacking energy: -208.614 Base-Backbone interact. energy: -1.434 local terms energy: -199.867782 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: -133.200 (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: 146 Temperature: 1.350000 Total energy: -701.652463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.652463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.652463 (E_RNA) where: Base-Base interactions energy: -390.798 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.107 local terms energy: -193.747984 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -28.947 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: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1097.341739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.341739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.141739 (E_RNA) where: Base-Base interactions energy: -661.244 where: short stacking energy: -278.573 Base-Backbone interact. energy: -2.111 local terms energy: -291.786915 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -43.724 tors. eta vs tors. theta energy: -85.834 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1023.071848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.071848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.071848 (E_RNA) where: Base-Base interactions energy: -607.718 where: short stacking energy: -274.971 Base-Backbone interact. energy: -0.851 local terms energy: -270.503436 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -46.909 tors. eta vs tors. theta energy: -68.864 Dist. restrs. and SS energy: -144.000 (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: 147 Temperature: 1.000000 Total energy: -1024.133218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.133218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.733218 (E_RNA) where: Base-Base interactions energy: -596.587 where: short stacking energy: -272.388 Base-Backbone interact. energy: -0.495 local terms energy: -286.650361 where: bonds (distance) C4'-P energy: -54.571 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -45.932 tors. eta vs tors. theta energy: -76.078 Dist. restrs. and SS energy: -140.400 (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: 147 Temperature: 1.050000 Total energy: -981.100979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.100979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.900979 (E_RNA) where: Base-Base interactions energy: -571.942 where: short stacking energy: -255.933 Base-Backbone interact. energy: -0.347 local terms energy: -266.612145 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -57.684 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: -142.200 (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: 147 Temperature: 1.100000 Total energy: -936.491020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.491020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.091020 (E_RNA) where: Base-Base interactions energy: -540.263 where: short stacking energy: -251.414 Base-Backbone interact. energy: -0.481 local terms energy: -255.347163 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -59.380 Dist. restrs. and SS energy: -140.400 (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: 147 Temperature: 1.150000 Total energy: -884.405072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.405072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.405072 (E_RNA) where: Base-Base interactions energy: -500.669 where: short stacking energy: -231.283 Base-Backbone interact. energy: 0.516 local terms energy: -240.252950 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -60.751 Dist. restrs. and SS energy: -144.000 (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: 147 Temperature: 1.200000 Total energy: -888.656268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.656268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.456268 (E_RNA) where: Base-Base interactions energy: -516.043 where: short stacking energy: -229.651 Base-Backbone interact. energy: 2.019 local terms energy: -232.432523 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -55.937 Dist. restrs. and SS energy: -142.200 (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: 147 Temperature: 1.250000 Total energy: -879.658478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.658478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.458478 (E_RNA) where: Base-Base interactions energy: -527.140 where: short stacking energy: -220.449 Base-Backbone interact. energy: -0.873 local terms energy: -227.446053 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -53.610 Dist. restrs. and SS energy: -124.200 (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: 147 Temperature: 1.300000 Total energy: -818.394723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.394723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.794723 (E_RNA) where: Base-Base interactions energy: -466.509 where: short stacking energy: -197.293 Base-Backbone interact. energy: -0.869 local terms energy: -230.416554 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -40.457 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: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -674.275632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.275632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.675632 (E_RNA) where: Base-Base interactions energy: -369.014 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.793 local terms energy: -192.867812 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -36.471 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: -1097.529911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.529911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.529911 (E_RNA) where: Base-Base interactions energy: -661.631 where: short stacking energy: -277.574 Base-Backbone interact. energy: -2.422 local terms energy: -289.477044 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -62.149 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -81.716 Dist. restrs. and SS energy: -144.000 (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: 148 Temperature: 0.950000 Total energy: -1031.052722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.052722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.052722 (E_RNA) where: Base-Base interactions energy: -600.251 where: short stacking energy: -276.286 Base-Backbone interact. energy: 1.355 local terms energy: -288.156493 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -58.615 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -77.252 Dist. restrs. and SS energy: -144.000 (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: 148 Temperature: 1.000000 Total energy: -1021.585799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.585799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.985799 (E_RNA) where: Base-Base interactions energy: -609.778 where: short stacking energy: -286.137 Base-Backbone interact. energy: -1.262 local terms energy: -271.945921 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -72.857 Dist. restrs. and SS energy: -138.600 (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: 148 Temperature: 1.050000 Total energy: -986.288166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.288166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.288166 (E_RNA) where: Base-Base interactions energy: -570.412 where: short stacking energy: -252.449 Base-Backbone interact. energy: -2.399 local terms energy: -269.476633 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -71.490 Dist. restrs. and SS energy: -144.000 (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: 148 Temperature: 1.100000 Total energy: -919.936439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.936439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.936439 (E_RNA) where: Base-Base interactions energy: -535.845 where: short stacking energy: -225.003 Base-Backbone interact. energy: 1.813 local terms energy: -241.904097 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: -144.000 (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: 148 Temperature: 1.150000 Total energy: -952.450911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.450911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.450911 (E_RNA) where: Base-Base interactions energy: -543.132 where: short stacking energy: -244.414 Base-Backbone interact. energy: -0.335 local terms energy: -264.983784 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -65.709 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -66.971 Dist. restrs. and SS energy: -144.000 (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: 148 Temperature: 1.200000 Total energy: -860.141281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.141281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.341281 (E_RNA) where: Base-Base interactions energy: -484.460 where: short stacking energy: -219.260 Base-Backbone interact. energy: 0.678 local terms energy: -248.559450 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -54.778 flat angles C4'-P-C4' energy: -62.384 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -55.762 Dist. restrs. and SS energy: -127.800 (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: 148 Temperature: 1.250000 Total energy: -853.470173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.470173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.870173 (E_RNA) where: Base-Base interactions energy: -478.438 where: short stacking energy: -205.229 Base-Backbone interact. energy: -1.229 local terms energy: -235.204026 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: -138.600 (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: 148 Temperature: 1.300000 Total energy: -826.695838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.695838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.095838 (E_RNA) where: Base-Base interactions energy: -467.980 where: short stacking energy: -216.005 Base-Backbone interact. energy: 2.938 local terms energy: -232.054629 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: -129.600 (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: 148 Temperature: 1.350000 Total energy: -711.897970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.897970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.897970 (E_RNA) where: Base-Base interactions energy: -401.884 where: short stacking energy: -175.148 Base-Backbone interact. energy: 1.685 local terms energy: -194.698996 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -34.826 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: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1117.582382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.582382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.582382 (E_RNA) where: Base-Base interactions energy: -675.216 where: short stacking energy: -288.576 Base-Backbone interact. energy: -1.401 local terms energy: -296.965994 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -65.992 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -79.461 Dist. restrs. and SS energy: -144.000 (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: 149 Temperature: 0.950000 Total energy: -1017.617244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.617244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.617244 (E_RNA) where: Base-Base interactions energy: -591.078 where: short stacking energy: -281.989 Base-Backbone interact. energy: -1.513 local terms energy: -281.026675 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -46.341 tors. eta vs tors. theta energy: -79.993 Dist. restrs. and SS energy: -144.000 (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: 149 Temperature: 1.000000 Total energy: -1010.185974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.185974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.985974 (E_RNA) where: Base-Base interactions energy: -588.524 where: short stacking energy: -277.206 Base-Backbone interact. energy: -1.302 local terms energy: -278.159585 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -44.013 tors. eta vs tors. theta energy: -74.560 Dist. restrs. and SS energy: -142.200 (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: 149 Temperature: 1.050000 Total energy: -934.013824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.013824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.613824 (E_RNA) where: Base-Base interactions energy: -548.669 where: short stacking energy: -224.080 Base-Backbone interact. energy: -1.095 local terms energy: -243.850254 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -56.563 Dist. restrs. and SS energy: -140.400 (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: 149 Temperature: 1.100000 Total energy: -936.650616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.650616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.450616 (E_RNA) where: Base-Base interactions energy: -543.908 where: short stacking energy: -232.851 Base-Backbone interact. energy: -0.435 local terms energy: -250.107316 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -54.360 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -56.011 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -960.302111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.302111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.102111 (E_RNA) where: Base-Base interactions energy: -560.560 where: short stacking energy: -243.206 Base-Backbone interact. energy: -1.580 local terms energy: -255.961699 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -61.626 Dist. restrs. and SS energy: -142.200 (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: 149 Temperature: 1.200000 Total energy: -904.105103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.105103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.305103 (E_RNA) where: Base-Base interactions energy: -529.113 where: short stacking energy: -230.875 Base-Backbone interact. energy: 1.463 local terms energy: -248.655059 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -58.298 flat angles C4'-P-C4' energy: -58.099 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -65.280 Dist. restrs. and SS energy: -127.800 (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: 149 Temperature: 1.250000 Total energy: -871.316563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.316563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.116563 (E_RNA) where: Base-Base interactions energy: -512.888 where: short stacking energy: -214.454 Base-Backbone interact. energy: 2.451 local terms energy: -218.680199 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: -142.200 (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: 149 Temperature: 1.300000 Total energy: -804.028816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.028816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.428816 (E_RNA) where: Base-Base interactions energy: -445.401 where: short stacking energy: -207.548 Base-Backbone interact. energy: -1.891 local terms energy: -227.136766 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: -129.600 (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: 149 Temperature: 1.350000 Total energy: -713.502713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.502713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.102713 (E_RNA) where: Base-Base interactions energy: -404.150 where: short stacking energy: -168.555 Base-Backbone interact. energy: -2.085 local terms energy: -184.867100 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -34.672 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: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1106.456561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.456561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.456561 (E_RNA) where: Base-Base interactions energy: -672.756 where: short stacking energy: -292.416 Base-Backbone interact. energy: -1.934 local terms energy: -287.766384 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -64.503 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -83.858 Dist. restrs. and SS energy: -144.000 (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: 150 Temperature: 0.950000 Total energy: -1024.666336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.666336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.466336 (E_RNA) where: Base-Base interactions energy: -586.407 where: short stacking energy: -272.565 Base-Backbone interact. energy: -1.392 local terms energy: -294.666901 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -61.073 flat angles C4'-P-C4' energy: -66.034 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -76.370 Dist. restrs. and SS energy: -142.200 (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: 150 Temperature: 1.000000 Total energy: -1005.974594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.974594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.574594 (E_RNA) where: Base-Base interactions energy: -587.738 where: short stacking energy: -273.105 Base-Backbone interact. energy: -1.163 local terms energy: -276.673836 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -59.968 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -73.993 Dist. restrs. and SS energy: -140.400 (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: 150 Temperature: 1.050000 Total energy: -956.987888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.987888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.787888 (E_RNA) where: Base-Base interactions energy: -556.507 where: short stacking energy: -232.642 Base-Backbone interact. energy: -1.387 local terms energy: -256.893435 where: bonds (distance) C4'-P energy: -54.963 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -62.737 Dist. restrs. and SS energy: -142.200 (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: 150 Temperature: 1.100000 Total energy: -921.932019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.932019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.732019 (E_RNA) where: Base-Base interactions energy: -540.073 where: short stacking energy: -239.505 Base-Backbone interact. energy: -1.507 local terms energy: -238.152124 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -56.320 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: -142.200 (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: 150 Temperature: 1.150000 Total energy: -909.319626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.319626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.119626 (E_RNA) where: Base-Base interactions energy: -533.182 where: short stacking energy: -220.390 Base-Backbone interact. energy: -1.073 local terms energy: -232.864205 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -59.357 Dist. restrs. and SS energy: -142.200 (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: 150 Temperature: 1.200000 Total energy: -896.417986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.417986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.017986 (E_RNA) where: Base-Base interactions energy: -530.622 where: short stacking energy: -220.732 Base-Backbone interact. energy: 3.062 local terms energy: -246.457455 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -57.912 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: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -860.330886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.330886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.930886 (E_RNA) where: Base-Base interactions energy: -484.813 where: short stacking energy: -204.349 Base-Backbone interact. energy: -1.306 local terms energy: -233.811780 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: -140.400 (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: 150 Temperature: 1.300000 Total energy: -783.379283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.379283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.779283 (E_RNA) where: Base-Base interactions energy: -442.655 where: short stacking energy: -206.541 Base-Backbone interact. energy: -0.889 local terms energy: -210.235509 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: -129.600 (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: 150 Temperature: 1.350000 Total energy: -696.787892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.787892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.387892 (E_RNA) where: Base-Base interactions energy: -389.873 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.745 local terms energy: -183.769570 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -32.702 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: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1099.270791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.270791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.070791 (E_RNA) where: Base-Base interactions energy: -668.408 where: short stacking energy: -287.820 Base-Backbone interact. energy: -0.415 local terms energy: -288.247331 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -66.638 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -84.761 Dist. restrs. and SS energy: -142.200 (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: 151 Temperature: 0.950000 Total energy: -1050.172692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.172692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.972692 (E_RNA) where: Base-Base interactions energy: -631.154 where: short stacking energy: -286.212 Base-Backbone interact. energy: -1.207 local terms energy: -275.610974 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -63.467 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -79.276 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -982.608887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.608887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.408887 (E_RNA) where: Base-Base interactions energy: -582.093 where: short stacking energy: -260.548 Base-Backbone interact. energy: -0.294 local terms energy: -258.021923 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -68.624 Dist. restrs. and SS energy: -142.200 (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: 151 Temperature: 1.050000 Total energy: -977.892052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.892052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.892052 (E_RNA) where: Base-Base interactions energy: -569.909 where: short stacking energy: -249.411 Base-Backbone interact. energy: 0.227 local terms energy: -264.209590 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -70.155 Dist. restrs. and SS energy: -144.000 (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: 151 Temperature: 1.100000 Total energy: -926.221725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.221725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.421725 (E_RNA) where: Base-Base interactions energy: -540.015 where: short stacking energy: -246.130 Base-Backbone interact. energy: -1.225 local terms energy: -248.181061 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -65.009 Dist. restrs. and SS energy: -136.800 (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: 151 Temperature: 1.150000 Total energy: -924.807812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.807812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.807812 (E_RNA) where: Base-Base interactions energy: -528.417 where: short stacking energy: -232.690 Base-Backbone interact. energy: 0.902 local terms energy: -253.291923 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -61.295 Dist. restrs. and SS energy: -144.000 (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: 151 Temperature: 1.200000 Total energy: -852.610056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.610056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.410056 (E_RNA) where: Base-Base interactions energy: -503.564 where: short stacking energy: -219.724 Base-Backbone interact. energy: -0.216 local terms energy: -224.629812 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: -124.200 (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: 151 Temperature: 1.250000 Total energy: -868.895388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.895388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.895388 (E_RNA) where: Base-Base interactions energy: -503.012 where: short stacking energy: -213.805 Base-Backbone interact. energy: -4.748 local terms energy: -217.135815 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: -144.000 (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: 151 Temperature: 1.300000 Total energy: -794.751146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.751146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.751146 (E_RNA) where: Base-Base interactions energy: -437.906 where: short stacking energy: -180.810 Base-Backbone interact. energy: -0.686 local terms energy: -221.159919 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: -135.000 (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: 151 Temperature: 1.350000 Total energy: -701.024141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.024141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.224141 (E_RNA) where: Base-Base interactions energy: -389.894 where: short stacking energy: -153.205 Base-Backbone interact. energy: -1.098 local terms energy: -191.232851 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: -118.800 (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: 152 Temperature: 0.900000 Total energy: -1068.886892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.886892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.486892 (E_RNA) where: Base-Base interactions energy: -630.657 where: short stacking energy: -279.123 Base-Backbone interact. energy: -2.196 local terms energy: -295.633332 where: bonds (distance) C4'-P energy: -55.731 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -78.778 Dist. restrs. and SS energy: -140.400 (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: 152 Temperature: 0.950000 Total energy: -1091.582158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.582158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.382158 (E_RNA) where: Base-Base interactions energy: -653.750 where: short stacking energy: -295.640 Base-Backbone interact. energy: -4.000 local terms energy: -291.631800 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -46.076 tors. eta vs tors. theta energy: -83.961 Dist. restrs. and SS energy: -142.200 (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: 152 Temperature: 1.000000 Total energy: -1003.524468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.524468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.924468 (E_RNA) where: Base-Base interactions energy: -582.362 where: short stacking energy: -267.584 Base-Backbone interact. energy: -0.413 local terms energy: -282.149420 where: bonds (distance) C4'-P energy: -54.898 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -80.631 Dist. restrs. and SS energy: -138.600 (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: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -947.396356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.396356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.796356 (E_RNA) where: Base-Base interactions energy: -550.668 where: short stacking energy: -241.371 Base-Backbone interact. energy: -1.458 local terms energy: -256.670491 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: -138.600 (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: 152 Temperature: 1.100000 Total energy: -947.545790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.545790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.145790 (E_RNA) where: Base-Base interactions energy: -556.824 where: short stacking energy: -245.620 Base-Backbone interact. energy: -1.422 local terms energy: -248.899239 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -64.174 Dist. restrs. and SS energy: -140.400 (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: 152 Temperature: 1.150000 Total energy: -912.263726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.263726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.663726 (E_RNA) where: Base-Base interactions energy: -531.882 where: short stacking energy: -230.399 Base-Backbone interact. energy: -0.276 local terms energy: -241.505724 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: -138.600 (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: 152 Temperature: 1.200000 Total energy: -876.799344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.799344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.799344 (E_RNA) where: Base-Base interactions energy: -489.547 where: short stacking energy: -224.787 Base-Backbone interact. energy: -0.705 local terms energy: -242.547290 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -62.669 Dist. restrs. and SS energy: -144.000 (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: 152 Temperature: 1.250000 Total energy: -849.842710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.842710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.042710 (E_RNA) where: Base-Base interactions energy: -516.557 where: short stacking energy: -218.847 Base-Backbone interact. energy: -1.506 local terms energy: -203.979494 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -53.960 Dist. restrs. and SS energy: -127.800 (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: 152 Temperature: 1.300000 Total energy: -813.031348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.031348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.831348 (E_RNA) where: Base-Base interactions energy: -465.495 where: short stacking energy: -203.727 Base-Backbone interact. energy: 2.758 local terms energy: -208.094312 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: -142.200 (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: 152 Temperature: 1.350000 Total energy: -717.367837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.367837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.967837 (E_RNA) where: Base-Base interactions energy: -412.447 where: short stacking energy: -176.600 Base-Backbone interact. energy: -2.001 local terms energy: -180.519616 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -37.670 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: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1083.417716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.417716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.417716 (E_RNA) where: Base-Base interactions energy: -661.469 where: short stacking energy: -285.181 Base-Backbone interact. energy: -3.232 local terms energy: -274.716077 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -59.072 flat angles C4'-P-C4' energy: -62.450 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -69.794 Dist. restrs. and SS energy: -144.000 (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: 153 Temperature: 0.950000 Total energy: -1115.229453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.229453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.829453 (E_RNA) where: Base-Base interactions energy: -671.670 where: short stacking energy: -291.783 Base-Backbone interact. energy: -2.363 local terms energy: -300.796530 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -65.189 flat angles P-C4'-P energy: -47.329 tors. eta vs tors. theta energy: -78.039 Dist. restrs. and SS energy: -140.400 (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: 153 Temperature: 1.000000 Total energy: -1012.426978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.426978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.026978 (E_RNA) where: Base-Base interactions energy: -589.114 where: short stacking energy: -268.884 Base-Backbone interact. energy: -2.021 local terms energy: -280.892119 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -74.310 Dist. restrs. and SS energy: -140.400 (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: 153 Temperature: 1.050000 Total energy: -961.343115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.343115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.743115 (E_RNA) where: Base-Base interactions energy: -561.959 where: short stacking energy: -242.600 Base-Backbone interact. energy: -3.291 local terms energy: -257.493124 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -59.297 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: -138.600 (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: 153 Temperature: 1.100000 Total energy: -927.145988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.145988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.145988 (E_RNA) where: Base-Base interactions energy: -530.052 where: short stacking energy: -236.321 Base-Backbone interact. energy: -1.139 local terms energy: -251.954279 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -62.112 Dist. restrs. and SS energy: -144.000 (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: 153 Temperature: 1.150000 Total energy: -924.541835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.541835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.741835 (E_RNA) where: Base-Base interactions energy: -548.638 where: short stacking energy: -240.069 Base-Backbone interact. energy: -0.546 local terms energy: -238.557876 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -56.692 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -60.555 Dist. restrs. and SS energy: -136.800 (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: 153 Temperature: 1.200000 Total energy: -855.822903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.822903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.022903 (E_RNA) where: Base-Base interactions energy: -489.671 where: short stacking energy: -200.388 Base-Backbone interact. energy: 2.444 local terms energy: -231.795973 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: -136.800 (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: 153 Temperature: 1.250000 Total energy: -860.233836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.233836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.233836 (E_RNA) where: Base-Base interactions energy: -495.395 where: short stacking energy: -221.548 Base-Backbone interact. energy: -0.336 local terms energy: -238.503426 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: -126.000 (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: 153 Temperature: 1.300000 Total energy: -813.350793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.350793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.950793 (E_RNA) where: Base-Base interactions energy: -455.252 where: short stacking energy: -189.242 Base-Backbone interact. energy: -1.369 local terms energy: -216.329375 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: -140.400 (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: 153 Temperature: 1.350000 Total energy: -720.508737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.508737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.708737 (E_RNA) where: Base-Base interactions energy: -403.822 where: short stacking energy: -183.059 Base-Backbone interact. energy: -0.624 local terms energy: -197.262572 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -42.239 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: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1114.189884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.189884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.789884 (E_RNA) where: Base-Base interactions energy: -677.339 where: short stacking energy: -294.275 Base-Backbone interact. energy: -3.332 local terms energy: -293.119605 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -63.422 flat angles P-C4'-P energy: -46.209 tors. eta vs tors. theta energy: -85.284 Dist. restrs. and SS energy: -140.400 (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: 154 Temperature: 0.950000 Total energy: -1066.082962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.082962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.882962 (E_RNA) where: Base-Base interactions energy: -624.382 where: short stacking energy: -267.610 Base-Backbone interact. energy: -1.251 local terms energy: -298.250176 where: bonds (distance) C4'-P energy: -56.856 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -66.125 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -76.809 Dist. restrs. and SS energy: -142.200 (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: 154 Temperature: 1.000000 Total energy: -1017.915735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.915735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.915735 (E_RNA) where: Base-Base interactions energy: -604.825 where: short stacking energy: -267.746 Base-Backbone interact. energy: -0.825 local terms energy: -268.265866 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -72.978 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -964.443871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.443871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.643871 (E_RNA) where: Base-Base interactions energy: -552.383 where: short stacking energy: -234.106 Base-Backbone interact. energy: -2.661 local terms energy: -272.599424 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -60.566 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -49.178 tors. eta vs tors. theta energy: -58.872 Dist. restrs. and SS energy: -136.800 (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: 154 Temperature: 1.100000 Total energy: -963.566309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.566309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.766309 (E_RNA) where: Base-Base interactions energy: -575.154 where: short stacking energy: -259.485 Base-Backbone interact. energy: -0.854 local terms energy: -250.758682 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -72.873 Dist. restrs. and SS energy: -136.800 (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: 154 Temperature: 1.150000 Total energy: -904.809478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.809478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.409478 (E_RNA) where: Base-Base interactions energy: -526.899 where: short stacking energy: -224.764 Base-Backbone interact. energy: -1.933 local terms energy: -235.576824 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: -140.400 (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: 154 Temperature: 1.200000 Total energy: -928.657555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.657555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.257555 (E_RNA) where: Base-Base interactions energy: -540.948 where: short stacking energy: -245.055 Base-Backbone interact. energy: -1.449 local terms energy: -245.860183 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -65.998 Dist. restrs. and SS energy: -140.400 (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: 154 Temperature: 1.250000 Total energy: -791.032388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.032388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.232388 (E_RNA) where: Base-Base interactions energy: -452.294 where: short stacking energy: -180.504 Base-Backbone interact. energy: -0.188 local terms energy: -210.750595 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: -127.800 (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: 154 Temperature: 1.300000 Total energy: -810.474642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.474642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.474642 (E_RNA) where: Base-Base interactions energy: -461.672 where: short stacking energy: -174.091 Base-Backbone interact. energy: -2.512 local terms energy: -202.290857 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: -144.000 (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: 154 Temperature: 1.350000 Total energy: -660.731425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.731425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.331425 (E_RNA) where: Base-Base interactions energy: -361.197 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.036 local terms energy: -186.098944 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -34.161 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: 155 Temperature: 0.900000 Total energy: -1115.974527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.974527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.574527 (E_RNA) where: Base-Base interactions energy: -657.897 where: short stacking energy: -281.955 Base-Backbone interact. energy: -6.708 local terms energy: -310.969857 where: bonds (distance) C4'-P energy: -57.405 bonds (distance) P-C4' energy: -60.759 flat angles C4'-P-C4' energy: -64.890 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -85.988 Dist. restrs. and SS energy: -140.400 (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: 155 Temperature: 0.950000 Total energy: -1051.864686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.864686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.864686 (E_RNA) where: Base-Base interactions energy: -608.883 where: short stacking energy: -277.912 Base-Backbone interact. energy: -0.510 local terms energy: -298.471578 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -63.989 flat angles P-C4'-P energy: -48.487 tors. eta vs tors. theta energy: -79.960 Dist. restrs. and SS energy: -144.000 (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: 155 Temperature: 1.000000 Total energy: -1043.240240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.240240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.240240 (E_RNA) where: Base-Base interactions energy: -610.188 where: short stacking energy: -255.245 Base-Backbone interact. energy: -2.457 local terms energy: -286.594757 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -39.756 tors. eta vs tors. theta energy: -76.366 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -975.338051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.338051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.938051 (E_RNA) where: Base-Base interactions energy: -573.567 where: short stacking energy: -257.673 Base-Backbone interact. energy: -2.139 local terms energy: -259.231999 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -65.010 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -932.738503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.738503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.538503 (E_RNA) where: Base-Base interactions energy: -548.596 where: short stacking energy: -232.240 Base-Backbone interact. energy: 1.538 local terms energy: -243.480394 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -63.820 Dist. restrs. and SS energy: -142.200 (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: 155 Temperature: 1.150000 Total energy: -905.805102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.805102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.405102 (E_RNA) where: Base-Base interactions energy: -511.354 where: short stacking energy: -218.142 Base-Backbone interact. energy: -1.018 local terms energy: -253.032631 where: bonds (distance) C4'-P energy: -55.225 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: -140.400 (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: 155 Temperature: 1.200000 Total energy: -888.087491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.087491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.887491 (E_RNA) where: Base-Base interactions energy: -506.056 where: short stacking energy: -215.269 Base-Backbone interact. energy: -1.814 local terms energy: -238.017916 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -53.272 Dist. restrs. and SS energy: -142.200 (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: 155 Temperature: 1.250000 Total energy: -817.123147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.123147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.723147 (E_RNA) where: Base-Base interactions energy: -457.314 where: short stacking energy: -202.168 Base-Backbone interact. energy: -0.235 local terms energy: -219.174028 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: -140.400 (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: 155 Temperature: 1.300000 Total energy: -761.349122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.349122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.549122 (E_RNA) where: Base-Base interactions energy: -425.854 where: short stacking energy: -182.379 Base-Backbone interact. energy: -1.038 local terms energy: -206.656232 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: -127.800 (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: 155 Temperature: 1.350000 Total energy: -675.237057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.237057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.237057 (E_RNA) where: Base-Base interactions energy: -370.178 where: short stacking energy: -137.446 Base-Backbone interact. energy: 0.554 local terms energy: -197.612251 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -27.007 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: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1099.283740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.283740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.283740 (E_RNA) where: Base-Base interactions energy: -655.683 where: short stacking energy: -277.994 Base-Backbone interact. energy: -2.320 local terms energy: -297.281291 where: bonds (distance) C4'-P energy: -58.085 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -64.974 flat angles P-C4'-P energy: -44.914 tors. eta vs tors. theta energy: -78.605 Dist. restrs. and SS energy: -144.000 (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: 156 Temperature: 0.950000 Total energy: -1052.938485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.938485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.538485 (E_RNA) where: Base-Base interactions energy: -620.498 where: short stacking energy: -298.907 Base-Backbone interact. energy: 0.983 local terms energy: -293.023016 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -60.542 flat angles C4'-P-C4' energy: -63.738 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -79.307 Dist. restrs. and SS energy: -140.400 (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: 156 Temperature: 1.000000 Total energy: -1015.059106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.059106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.059106 (E_RNA) where: Base-Base interactions energy: -592.164 where: short stacking energy: -269.650 Base-Backbone interact. energy: -3.140 local terms energy: -275.755149 where: bonds (distance) C4'-P energy: -54.671 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -78.079 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -981.066836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.066836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.666836 (E_RNA) where: Base-Base interactions energy: -574.727 where: short stacking energy: -233.070 Base-Backbone interact. energy: -0.826 local terms energy: -265.113961 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -64.204 Dist. restrs. and SS energy: -140.400 (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: 156 Temperature: 1.100000 Total energy: -933.591454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.591454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.591454 (E_RNA) where: Base-Base interactions energy: -536.101 where: short stacking energy: -234.171 Base-Backbone interact. energy: -0.890 local terms energy: -252.600240 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -58.805 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: -144.000 (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: 156 Temperature: 1.150000 Total energy: -907.539971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.539971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.339971 (E_RNA) where: Base-Base interactions energy: -517.203 where: short stacking energy: -214.713 Base-Backbone interact. energy: -1.124 local terms energy: -247.013494 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -55.058 Dist. restrs. and SS energy: -142.200 (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: 156 Temperature: 1.200000 Total energy: -909.429059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.429059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.229059 (E_RNA) where: Base-Base interactions energy: -535.287 where: short stacking energy: -221.444 Base-Backbone interact. energy: -0.528 local terms energy: -231.413433 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -56.556 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -59.041 Dist. restrs. and SS energy: -142.200 (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: 156 Temperature: 1.250000 Total energy: -837.298375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.298375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.298375 (E_RNA) where: Base-Base interactions energy: -459.524 where: short stacking energy: -177.382 Base-Backbone interact. energy: -2.636 local terms energy: -231.139333 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: -144.000 (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: 156 Temperature: 1.300000 Total energy: -790.907053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.907053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.507053 (E_RNA) where: Base-Base interactions energy: -449.557 where: short stacking energy: -179.421 Base-Backbone interact. energy: 3.527 local terms energy: -213.477404 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: -131.400 (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: 156 Temperature: 1.350000 Total energy: -681.791523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.791523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.191523 (E_RNA) where: Base-Base interactions energy: -385.489 where: short stacking energy: -152.446 Base-Backbone interact. energy: -2.110 local terms energy: -173.593157 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -20.649 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: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1097.171893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.171893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.971893 (E_RNA) where: Base-Base interactions energy: -663.324 where: short stacking energy: -273.979 Base-Backbone interact. energy: -1.643 local terms energy: -290.004755 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -62.725 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -79.603 Dist. restrs. and SS energy: -142.200 (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: 157 Temperature: 0.950000 Total energy: -1031.416643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.416643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.016643 (E_RNA) where: Base-Base interactions energy: -599.181 where: short stacking energy: -273.601 Base-Backbone interact. energy: -1.196 local terms energy: -290.639327 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -51.063 tors. eta vs tors. theta energy: -70.959 Dist. restrs. and SS energy: -140.400 (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: 157 Temperature: 1.000000 Total energy: -1023.145660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.145660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.145660 (E_RNA) where: Base-Base interactions energy: -613.289 where: short stacking energy: -277.996 Base-Backbone interact. energy: -1.148 local terms energy: -264.708103 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -78.833 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -983.844644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.844644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.644644 (E_RNA) where: Base-Base interactions energy: -570.633 where: short stacking energy: -243.861 Base-Backbone interact. energy: -2.391 local terms energy: -268.620648 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -61.506 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -65.490 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -922.732010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.732010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.732010 (E_RNA) where: Base-Base interactions energy: -532.468 where: short stacking energy: -241.624 Base-Backbone interact. energy: -0.745 local terms energy: -245.518403 where: bonds (distance) C4'-P energy: -60.271 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -59.125 Dist. restrs. and SS energy: -144.000 (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: 157 Temperature: 1.150000 Total energy: -918.224048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.224048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.224048 (E_RNA) where: Base-Base interactions energy: -514.865 where: short stacking energy: -237.613 Base-Backbone interact. energy: -0.194 local terms energy: -259.165157 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -67.580 Dist. restrs. and SS energy: -144.000 (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: 157 Temperature: 1.200000 Total energy: -916.861274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.861274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.661274 (E_RNA) where: Base-Base interactions energy: -534.268 where: short stacking energy: -226.188 Base-Backbone interact. energy: -0.780 local terms energy: -239.613408 where: bonds (distance) C4'-P energy: -57.618 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -58.628 Dist. restrs. and SS energy: -142.200 (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: 157 Temperature: 1.250000 Total energy: -827.954176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.954176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.954176 (E_RNA) where: Base-Base interactions energy: -489.312 where: short stacking energy: -213.788 Base-Backbone interact. energy: -1.304 local terms energy: -211.337449 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: -126.000 (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: 157 Temperature: 1.300000 Total energy: -809.010762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.010762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.610762 (E_RNA) where: Base-Base interactions energy: -477.912 where: short stacking energy: -204.246 Base-Backbone interact. energy: 0.406 local terms energy: -191.104722 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -53.190 Dist. restrs. and SS energy: -140.400 (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: 157 Temperature: 1.350000 Total energy: -663.855120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.855120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.055120 (E_RNA) where: Base-Base interactions energy: -376.531 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.570 local terms energy: -176.954206 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -26.631 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: 158 Temperature: 0.900000 Total energy: -1107.976591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.976591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.576591 (E_RNA) where: Base-Base interactions energy: -663.708 where: short stacking energy: -281.765 Base-Backbone interact. energy: 1.036 local terms energy: -304.904782 where: bonds (distance) C4'-P energy: -56.694 bonds (distance) P-C4' energy: -64.904 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -50.430 tors. eta vs tors. theta energy: -75.774 Dist. restrs. and SS energy: -140.400 (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: 158 Temperature: 0.950000 Total energy: -1020.336968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.336968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.936968 (E_RNA) where: Base-Base interactions energy: -615.541 where: short stacking energy: -274.957 Base-Backbone interact. energy: 0.929 local terms energy: -265.325103 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -59.825 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -67.625 Dist. restrs. and SS energy: -140.400 (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: 158 Temperature: 1.000000 Total energy: -1014.504902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.504902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.304902 (E_RNA) where: Base-Base interactions energy: -600.583 where: short stacking energy: -264.187 Base-Backbone interact. energy: -1.538 local terms energy: -270.184080 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -59.113 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -73.940 Dist. restrs. and SS energy: -142.200 (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: 158 Temperature: 1.050000 Total energy: -996.107221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.107221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.907221 (E_RNA) where: Base-Base interactions energy: -585.399 where: short stacking energy: -254.997 Base-Backbone interact. energy: -4.447 local terms energy: -264.061815 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -59.141 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: -142.200 (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: 158 Temperature: 1.100000 Total energy: -930.237703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.237703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.037703 (E_RNA) where: Base-Base interactions energy: -533.946 where: short stacking energy: -232.672 Base-Backbone interact. energy: -0.121 local terms energy: -253.970819 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: -142.200 (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: 158 Temperature: 1.150000 Total energy: -898.181888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.181888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.981888 (E_RNA) where: Base-Base interactions energy: -509.703 where: short stacking energy: -229.362 Base-Backbone interact. energy: -0.994 local terms energy: -245.284829 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -61.384 Dist. restrs. and SS energy: -142.200 (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: 158 Temperature: 1.200000 Total energy: -895.278457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.278457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.478457 (E_RNA) where: Base-Base interactions energy: -514.208 where: short stacking energy: -218.586 Base-Backbone interact. energy: -1.424 local terms energy: -242.846621 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: -136.800 (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: 158 Temperature: 1.250000 Total energy: -812.485198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.485198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.685198 (E_RNA) where: Base-Base interactions energy: -473.377 where: short stacking energy: -189.544 Base-Backbone interact. energy: 1.427 local terms energy: -212.735096 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: -127.800 (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: 158 Temperature: 1.300000 Total energy: -783.203117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.203117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.803117 (E_RNA) where: Base-Base interactions energy: -452.210 where: short stacking energy: -179.675 Base-Backbone interact. energy: 0.573 local terms energy: -191.166573 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: -140.400 (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: 158 Temperature: 1.350000 Total energy: -720.951383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.951383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.351383 (E_RNA) where: Base-Base interactions energy: -401.727 where: short stacking energy: -172.636 Base-Backbone interact. energy: -3.830 local terms energy: -203.794374 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -32.200 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: 159 Temperature: 0.900000 Total energy: -1105.165031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.165031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.165031 (E_RNA) where: Base-Base interactions energy: -656.590 where: short stacking energy: -282.494 Base-Backbone interact. energy: -2.671 local terms energy: -301.904209 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -58.447 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -89.673 Dist. restrs. and SS energy: -144.000 (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: 159 Temperature: 0.950000 Total energy: -1015.348996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.348996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.148996 (E_RNA) where: Base-Base interactions energy: -597.386 where: short stacking energy: -261.529 Base-Backbone interact. energy: -1.334 local terms energy: -274.428432 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -57.263 flat angles C4'-P-C4' energy: -60.388 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -64.436 Dist. restrs. and SS energy: -142.200 (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: 159 Temperature: 1.000000 Total energy: -1034.068727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.068727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.068727 (E_RNA) where: Base-Base interactions energy: -623.960 where: short stacking energy: -265.647 Base-Backbone interact. energy: -2.617 local terms energy: -263.490986 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -71.145 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -992.357500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.357500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.357500 (E_RNA) where: Base-Base interactions energy: -576.431 where: short stacking energy: -245.773 Base-Backbone interact. energy: -1.663 local terms energy: -270.263303 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -58.272 flat angles P-C4'-P energy: -45.815 tors. eta vs tors. theta energy: -65.295 Dist. restrs. and SS energy: -144.000 (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: 159 Temperature: 1.100000 Total energy: -935.361516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.361516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.361516 (E_RNA) where: Base-Base interactions energy: -545.625 where: short stacking energy: -246.811 Base-Backbone interact. energy: -1.569 local terms energy: -244.167550 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: -144.000 (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: 159 Temperature: 1.150000 Total energy: -941.607862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.607862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.407862 (E_RNA) where: Base-Base interactions energy: -558.674 where: short stacking energy: -240.991 Base-Backbone interact. energy: -0.306 local terms energy: -240.427925 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -63.697 Dist. restrs. and SS energy: -142.200 (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: 159 Temperature: 1.200000 Total energy: -875.327521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.327521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.127521 (E_RNA) where: Base-Base interactions energy: -506.873 where: short stacking energy: -215.240 Base-Backbone interact. energy: 0.134 local terms energy: -226.388472 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: -142.200 (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: -832.519862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.519862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.719862 (E_RNA) where: Base-Base interactions energy: -470.135 where: short stacking energy: -191.398 Base-Backbone interact. energy: -1.061 local terms energy: -233.524317 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: -127.800 (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: 159 Temperature: 1.300000 Total energy: -767.784782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.784782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.384782 (E_RNA) where: Base-Base interactions energy: -436.132 where: short stacking energy: -183.715 Base-Backbone interact. energy: -0.072 local terms energy: -191.181273 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: -140.400 (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: 159 Temperature: 1.350000 Total energy: -716.355826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.355826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.955826 (E_RNA) where: Base-Base interactions energy: -378.292 where: short stacking energy: -170.248 Base-Backbone interact. energy: -2.380 local terms energy: -222.283621 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -37.253 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: 160 Temperature: 0.900000 Total energy: -1099.036403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.036403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.036403 (E_RNA) where: Base-Base interactions energy: -651.344 where: short stacking energy: -271.025 Base-Backbone interact. energy: -4.045 local terms energy: -299.646610 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -62.587 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -44.385 tors. eta vs tors. theta energy: -86.818 Dist. restrs. and SS energy: -144.000 (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: 160 Temperature: 0.950000 Total energy: -1036.348399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.348399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.348399 (E_RNA) where: Base-Base interactions energy: -601.332 where: short stacking energy: -272.151 Base-Backbone interact. energy: -1.317 local terms energy: -289.699362 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -79.293 Dist. restrs. and SS energy: -144.000 (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: 160 Temperature: 1.000000 Total energy: -1009.368079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.368079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.168079 (E_RNA) where: Base-Base interactions energy: -592.860 where: short stacking energy: -269.029 Base-Backbone interact. energy: -2.071 local terms energy: -272.236931 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -45.186 tors. eta vs tors. theta energy: -68.233 Dist. restrs. and SS energy: -142.200 (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: 160 Temperature: 1.050000 Total energy: -987.704432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.704432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.104432 (E_RNA) where: Base-Base interactions energy: -583.844 where: short stacking energy: -258.293 Base-Backbone interact. energy: -0.930 local terms energy: -264.330458 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -63.353 Dist. restrs. and SS energy: -138.600 (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: 160 Temperature: 1.100000 Total energy: -986.717988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.717988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.517988 (E_RNA) where: Base-Base interactions energy: -584.688 where: short stacking energy: -249.922 Base-Backbone interact. energy: 4.049 local terms energy: -263.878282 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -60.436 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -72.970 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -909.215135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.215135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.015135 (E_RNA) where: Base-Base interactions energy: -530.645 where: short stacking energy: -238.499 Base-Backbone interact. energy: 1.140 local terms energy: -237.509846 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: -142.200 (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: 160 Temperature: 1.200000 Total energy: -877.366994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.366994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.166994 (E_RNA) where: Base-Base interactions energy: -521.269 where: short stacking energy: -222.120 Base-Backbone interact. energy: -0.679 local terms energy: -213.219215 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: -142.200 (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: 160 Temperature: 1.250000 Total energy: -828.979905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.979905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.179905 (E_RNA) where: Base-Base interactions energy: -478.686 where: short stacking energy: -199.553 Base-Backbone interact. energy: 0.652 local terms energy: -223.145345 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -58.763 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: -127.800 (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: 160 Temperature: 1.300000 Total energy: -809.382648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.382648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.582648 (E_RNA) where: Base-Base interactions energy: -464.754 where: short stacking energy: -191.225 Base-Backbone interact. energy: -1.118 local terms energy: -206.710661 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: -136.800 (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: 160 Temperature: 1.350000 Total energy: -695.058826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.058826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.058826 (E_RNA) where: Base-Base interactions energy: -402.256 where: short stacking energy: -166.882 Base-Backbone interact. energy: 4.289 local terms energy: -180.092149 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: -117.000 (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: 161 Temperature: 0.900000 Total energy: -1102.466011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.466011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.266011 (E_RNA) where: Base-Base interactions energy: -681.102 where: short stacking energy: -276.379 Base-Backbone interact. energy: -2.310 local terms energy: -276.854786 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -54.787 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -76.574 Dist. restrs. and SS energy: -142.200 (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: 161 Temperature: 0.950000 Total energy: -1031.029229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.029229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.029229 (E_RNA) where: Base-Base interactions energy: -609.237 where: short stacking energy: -271.337 Base-Backbone interact. energy: -0.316 local terms energy: -277.475420 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -48.004 tors. eta vs tors. theta energy: -70.224 Dist. restrs. and SS energy: -144.000 (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: 161 Temperature: 1.000000 Total energy: -1015.046034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.046034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.046034 (E_RNA) where: Base-Base interactions energy: -596.860 where: short stacking energy: -266.295 Base-Backbone interact. energy: -1.069 local terms energy: -273.117282 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -59.231 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -67.132 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -983.168071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.168071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.168071 (E_RNA) where: Base-Base interactions energy: -566.989 where: short stacking energy: -253.797 Base-Backbone interact. energy: -0.390 local terms energy: -271.789082 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -60.807 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: -144.000 (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: 161 Temperature: 1.100000 Total energy: -1003.555561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.555561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.355561 (E_RNA) where: Base-Base interactions energy: -590.458 where: short stacking energy: -252.307 Base-Backbone interact. energy: 2.941 local terms energy: -273.837724 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -72.625 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -940.621542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.621542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.421542 (E_RNA) where: Base-Base interactions energy: -548.305 where: short stacking energy: -245.109 Base-Backbone interact. energy: 1.383 local terms energy: -251.499531 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -68.975 Dist. restrs. and SS energy: -142.200 (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: 161 Temperature: 1.200000 Total energy: -924.880473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.880473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.880473 (E_RNA) where: Base-Base interactions energy: -544.213 where: short stacking energy: -231.208 Base-Backbone interact. energy: -0.312 local terms energy: -236.355648 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -63.013 Dist. restrs. and SS energy: -144.000 (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: 161 Temperature: 1.250000 Total energy: -838.130397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.130397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.530397 (E_RNA) where: Base-Base interactions energy: -470.124 where: short stacking energy: -201.771 Base-Backbone interact. energy: -0.733 local terms energy: -228.673128 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: -138.600 (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: 161 Temperature: 1.300000 Total energy: -812.458508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.458508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.058508 (E_RNA) where: Base-Base interactions energy: -452.448 where: short stacking energy: -200.988 Base-Backbone interact. energy: 1.442 local terms energy: -239.052733 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -44.047 tors. eta vs tors. theta energy: -43.883 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: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -745.086341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.086341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.086341 (E_RNA) where: Base-Base interactions energy: -451.169 where: short stacking energy: -189.963 Base-Backbone interact. energy: -0.902 local terms energy: -176.015785 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -35.270 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: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1127.593774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.593774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.593774 (E_RNA) where: Base-Base interactions energy: -681.076 where: short stacking energy: -273.251 Base-Backbone interact. energy: -2.927 local terms energy: -299.590585 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -66.199 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -81.199 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1035.874420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.874420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.874420 (E_RNA) where: Base-Base interactions energy: -615.228 where: short stacking energy: -265.837 Base-Backbone interact. energy: -1.953 local terms energy: -274.693692 where: bonds (distance) C4'-P energy: -59.021 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -58.092 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: -144.000 (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: 162 Temperature: 1.000000 Total energy: -1007.542615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.542615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.142615 (E_RNA) where: Base-Base interactions energy: -585.797 where: short stacking energy: -259.702 Base-Backbone interact. energy: 0.278 local terms energy: -281.623400 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -79.031 Dist. restrs. and SS energy: -140.400 (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: 162 Temperature: 1.050000 Total energy: -969.213303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.213303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.013303 (E_RNA) where: Base-Base interactions energy: -568.561 where: short stacking energy: -265.450 Base-Backbone interact. energy: -2.347 local terms energy: -256.105433 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: -142.200 (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: 162 Temperature: 1.100000 Total energy: -998.878631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.878631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.878631 (E_RNA) where: Base-Base interactions energy: -607.847 where: short stacking energy: -259.672 Base-Backbone interact. energy: 2.107 local terms energy: -249.138932 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -66.109 Dist. restrs. and SS energy: -144.000 (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: 162 Temperature: 1.150000 Total energy: -911.858718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.858718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.458718 (E_RNA) where: Base-Base interactions energy: -533.676 where: short stacking energy: -230.665 Base-Backbone interact. energy: -1.265 local terms energy: -236.517248 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -53.997 Dist. restrs. and SS energy: -140.400 (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: 162 Temperature: 1.200000 Total energy: -901.837837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.837837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.237837 (E_RNA) where: Base-Base interactions energy: -537.715 where: short stacking energy: -228.715 Base-Backbone interact. energy: -0.122 local terms energy: -225.400717 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: -138.600 (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: -841.538979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.538979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.538979 (E_RNA) where: Base-Base interactions energy: -466.509 where: short stacking energy: -186.875 Base-Backbone interact. energy: -2.246 local terms energy: -228.783978 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: -144.000 (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: 162 Temperature: 1.300000 Total energy: -773.249713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.249713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.449713 (E_RNA) where: Base-Base interactions energy: -452.142 where: short stacking energy: -184.453 Base-Backbone interact. energy: -0.989 local terms energy: -192.318689 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: -127.800 (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: 162 Temperature: 1.350000 Total energy: -741.658014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.658014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.858014 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -186.687 Base-Backbone interact. energy: -0.767 local terms energy: -196.697486 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: -118.800 (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: -1119.214881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.214881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.014881 (E_RNA) where: Base-Base interactions energy: -682.550 where: short stacking energy: -274.613 Base-Backbone interact. energy: -1.879 local terms energy: -292.585747 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -63.960 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -81.329 Dist. restrs. and SS energy: -142.200 (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: 163 Temperature: 0.950000 Total energy: -1063.171435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.171435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.171435 (E_RNA) where: Base-Base interactions energy: -626.133 where: short stacking energy: -274.033 Base-Backbone interact. energy: -2.119 local terms energy: -290.919855 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -83.293 Dist. restrs. and SS energy: -144.000 (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: 163 Temperature: 1.000000 Total energy: -989.848722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.848722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.848722 (E_RNA) where: Base-Base interactions energy: -575.348 where: short stacking energy: -248.702 Base-Backbone interact. energy: -2.115 local terms energy: -268.385775 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -67.572 Dist. restrs. and SS energy: -144.000 (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: 163 Temperature: 1.050000 Total energy: -990.741235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.741235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.541235 (E_RNA) where: Base-Base interactions energy: -585.439 where: short stacking energy: -253.375 Base-Backbone interact. energy: -1.940 local terms energy: -270.163056 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -74.833 Dist. restrs. and SS energy: -133.200 (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: 163 Temperature: 1.100000 Total energy: -936.942573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.942573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.742573 (E_RNA) where: Base-Base interactions energy: -529.515 where: short stacking energy: -230.711 Base-Backbone interact. energy: -1.011 local terms energy: -264.216875 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -59.869 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -60.814 Dist. restrs. and SS energy: -142.200 (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: 163 Temperature: 1.150000 Total energy: -955.103341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.103341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.903341 (E_RNA) where: Base-Base interactions energy: -539.163 where: short stacking energy: -231.286 Base-Backbone interact. energy: -2.650 local terms energy: -271.089906 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: -142.200 (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: 163 Temperature: 1.200000 Total energy: -882.761725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.761725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.161725 (E_RNA) where: Base-Base interactions energy: -520.929 where: short stacking energy: -223.703 Base-Backbone interact. energy: -1.284 local terms energy: -221.948047 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -57.818 Dist. restrs. and SS energy: -138.600 (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: -789.920828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.920828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.920828 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -208.676 Base-Backbone interact. energy: -0.609 local terms energy: -226.989262 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: -126.000 (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: 163 Temperature: 1.300000 Total energy: -790.272024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.272024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.072024 (E_RNA) where: Base-Base interactions energy: -450.272 where: short stacking energy: -177.672 Base-Backbone interact. energy: 0.273 local terms energy: -198.072413 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: -142.200 (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: 163 Temperature: 1.350000 Total energy: -665.490676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.490676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.090676 (E_RNA) where: Base-Base interactions energy: -375.941 where: short stacking energy: -160.087 Base-Backbone interact. energy: 1.684 local terms energy: -177.834127 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -31.373 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: 164 Temperature: 0.900000 Total energy: -1108.901131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.901131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.901131 (E_RNA) where: Base-Base interactions energy: -678.834 where: short stacking energy: -283.327 Base-Backbone interact. energy: -0.756 local terms energy: -285.311441 where: bonds (distance) C4'-P energy: -57.800 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -80.899 Dist. restrs. and SS energy: -144.000 (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: 164 Temperature: 0.950000 Total energy: -1040.029320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.029320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.629320 (E_RNA) where: Base-Base interactions energy: -614.145 where: short stacking energy: -278.912 Base-Backbone interact. energy: -1.345 local terms energy: -284.139671 where: bonds (distance) C4'-P energy: -60.109 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -60.764 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -75.771 Dist. restrs. and SS energy: -140.400 (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: 164 Temperature: 1.000000 Total energy: -1019.549771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.549771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.549771 (E_RNA) where: Base-Base interactions energy: -603.830 where: short stacking energy: -270.068 Base-Backbone interact. energy: -0.814 local terms energy: -270.905484 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -73.200 Dist. restrs. and SS energy: -144.000 (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: 164 Temperature: 1.050000 Total energy: -1015.472709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.472709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.072709 (E_RNA) where: Base-Base interactions energy: -604.085 where: short stacking energy: -251.017 Base-Backbone interact. energy: 1.408 local terms energy: -272.395675 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -61.413 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -74.989 Dist. restrs. and SS energy: -140.400 (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: 164 Temperature: 1.100000 Total energy: -948.960621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.960621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.560621 (E_RNA) where: Base-Base interactions energy: -560.696 where: short stacking energy: -259.081 Base-Backbone interact. energy: -0.657 local terms energy: -247.206919 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: -140.400 (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: 164 Temperature: 1.150000 Total energy: -924.754653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.754653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.554653 (E_RNA) where: Base-Base interactions energy: -534.086 where: short stacking energy: -222.229 Base-Backbone interact. energy: -0.792 local terms energy: -247.676855 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: -142.200 (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: 164 Temperature: 1.200000 Total energy: -888.220817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.220817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.820817 (E_RNA) where: Base-Base interactions energy: -537.075 where: short stacking energy: -228.728 Base-Backbone interact. energy: -1.090 local terms energy: -209.655219 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: -140.400 (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: 164 Temperature: 1.250000 Total energy: -783.156038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.156038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.756038 (E_RNA) where: Base-Base interactions energy: -443.470 where: short stacking energy: -190.873 Base-Backbone interact. energy: -0.107 local terms energy: -208.178545 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: -131.400 (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: 164 Temperature: 1.300000 Total energy: -807.027227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.027227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.027227 (E_RNA) where: Base-Base interactions energy: -451.283 where: short stacking energy: -174.970 Base-Backbone interact. energy: -0.219 local terms energy: -211.525311 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: -144.000 (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: 164 Temperature: 1.350000 Total energy: -716.576363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.576363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.776363 (E_RNA) where: Base-Base interactions energy: -405.432 where: short stacking energy: -181.617 Base-Backbone interact. energy: -0.556 local terms energy: -191.788316 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: -118.800 (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: 165 Temperature: 0.900000 Total energy: -1096.718303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.718303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.718303 (E_RNA) where: Base-Base interactions energy: -679.944 where: short stacking energy: -279.644 Base-Backbone interact. energy: 1.018 local terms energy: -273.792464 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -47.903 tors. eta vs tors. theta energy: -84.382 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1046.628225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.628225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.628225 (E_RNA) where: Base-Base interactions energy: -621.464 where: short stacking energy: -283.141 Base-Backbone interact. energy: -2.197 local terms energy: -278.966753 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -73.851 Dist. restrs. and SS energy: -144.000 (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: 165 Temperature: 1.000000 Total energy: -1022.785195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.785195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.185195 (E_RNA) where: Base-Base interactions energy: -594.923 where: short stacking energy: -266.441 Base-Backbone interact. energy: -0.752 local terms energy: -288.510376 where: bonds (distance) C4'-P energy: -57.958 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -78.668 Dist. restrs. and SS energy: -138.600 (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: 165 Temperature: 1.050000 Total energy: -1011.732830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.732830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.132830 (E_RNA) where: Base-Base interactions energy: -606.819 where: short stacking energy: -258.877 Base-Backbone interact. energy: -1.605 local terms energy: -264.708216 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -74.413 Dist. restrs. and SS energy: -138.600 (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: 165 Temperature: 1.100000 Total energy: -959.470882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.470882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.470882 (E_RNA) where: Base-Base interactions energy: -557.003 where: short stacking energy: -255.489 Base-Backbone interact. energy: 1.423 local terms energy: -259.890870 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -66.316 Dist. restrs. and SS energy: -144.000 (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: 165 Temperature: 1.150000 Total energy: -894.763969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.763969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.363969 (E_RNA) where: Base-Base interactions energy: -508.744 where: short stacking energy: -218.714 Base-Backbone interact. energy: -1.813 local terms energy: -243.806289 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: -140.400 (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: 165 Temperature: 1.200000 Total energy: -872.280409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.280409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.080409 (E_RNA) where: Base-Base interactions energy: -496.472 where: short stacking energy: -211.617 Base-Backbone interact. energy: 0.141 local terms energy: -233.749091 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: -142.200 (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: 165 Temperature: 1.250000 Total energy: -845.510898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.510898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.710898 (E_RNA) where: Base-Base interactions energy: -473.769 where: short stacking energy: -199.580 Base-Backbone interact. energy: -4.116 local terms energy: -230.825571 where: bonds (distance) C4'-P energy: -58.404 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: -136.800 (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: 165 Temperature: 1.300000 Total energy: -750.258921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.258921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.058921 (E_RNA) where: Base-Base interactions energy: -417.985 where: short stacking energy: -181.966 Base-Backbone interact. energy: -0.159 local terms energy: -207.915089 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: -124.200 (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: 165 Temperature: 1.350000 Total energy: -680.266151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.266151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.666151 (E_RNA) where: Base-Base interactions energy: -366.366 where: short stacking energy: -153.287 Base-Backbone interact. energy: -1.062 local terms energy: -201.237612 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -36.651 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: 166 Temperature: 0.900000 Total energy: -1105.965633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.965633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.765633 (E_RNA) where: Base-Base interactions energy: -665.750 where: short stacking energy: -294.926 Base-Backbone interact. energy: -2.470 local terms energy: -295.545775 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -61.112 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -79.470 Dist. restrs. and SS energy: -142.200 (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: 166 Temperature: 0.950000 Total energy: -1024.796844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.796844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.596844 (E_RNA) where: Base-Base interactions energy: -613.477 where: short stacking energy: -284.155 Base-Backbone interact. energy: -2.163 local terms energy: -266.956972 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: -142.200 (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: 166 Temperature: 1.000000 Total energy: -1045.043498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.043498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.843498 (E_RNA) where: Base-Base interactions energy: -625.117 where: short stacking energy: -281.169 Base-Backbone interact. energy: -2.059 local terms energy: -275.667896 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -62.415 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -80.649 Dist. restrs. and SS energy: -142.200 (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: 166 Temperature: 1.050000 Total energy: -1016.240594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.240594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.840594 (E_RNA) where: Base-Base interactions energy: -589.976 where: short stacking energy: -257.388 Base-Backbone interact. energy: -1.196 local terms energy: -284.668241 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -46.828 tors. eta vs tors. theta energy: -73.138 Dist. restrs. and SS energy: -140.400 (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: 166 Temperature: 1.100000 Total energy: -936.777347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.777347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.577347 (E_RNA) where: Base-Base interactions energy: -546.402 where: short stacking energy: -233.657 Base-Backbone interact. energy: -1.692 local terms energy: -246.483231 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -59.301 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -931.293002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.293002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.293002 (E_RNA) where: Base-Base interactions energy: -531.800 where: short stacking energy: -228.956 Base-Backbone interact. energy: 0.645 local terms energy: -256.138240 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -44.966 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: -144.000 (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: 166 Temperature: 1.200000 Total energy: -878.311065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.311065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.111065 (E_RNA) where: Base-Base interactions energy: -497.639 where: short stacking energy: -207.388 Base-Backbone interact. energy: -2.356 local terms energy: -236.116643 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -60.389 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -56.325 Dist. restrs. and SS energy: -142.200 (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: 166 Temperature: 1.250000 Total energy: -869.330850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.330850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.930850 (E_RNA) where: Base-Base interactions energy: -491.872 where: short stacking energy: -219.696 Base-Backbone interact. energy: -0.307 local terms energy: -236.752130 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -59.443 Dist. restrs. and SS energy: -140.400 (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: 166 Temperature: 1.300000 Total energy: -733.600796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.600796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.200796 (E_RNA) where: Base-Base interactions energy: -410.191 where: short stacking energy: -170.863 Base-Backbone interact. energy: -2.189 local terms energy: -207.821155 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -32.785 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: 166 Temperature: 1.350000 Total energy: -747.521806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.521806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.521806 (E_RNA) where: Base-Base interactions energy: -445.605 where: short stacking energy: -186.691 Base-Backbone interact. energy: 0.085 local terms energy: -176.001948 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: -126.000 (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: 167 Temperature: 0.900000 Total energy: -1099.307918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.307918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.307918 (E_RNA) where: Base-Base interactions energy: -650.302 where: short stacking energy: -290.823 Base-Backbone interact. energy: -1.180 local terms energy: -303.825846 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -50.298 tors. eta vs tors. theta energy: -85.173 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1027.802646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.802646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.802646 (E_RNA) where: Base-Base interactions energy: -603.475 where: short stacking energy: -259.420 Base-Backbone interact. energy: 0.782 local terms energy: -281.109118 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -72.516 Dist. restrs. and SS energy: -144.000 (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: 167 Temperature: 1.000000 Total energy: -1025.220572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.220572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.220572 (E_RNA) where: Base-Base interactions energy: -603.912 where: short stacking energy: -261.142 Base-Backbone interact. energy: -1.945 local terms energy: -275.363924 where: bonds (distance) C4'-P energy: -53.457 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -67.026 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -66.711 Dist. restrs. and SS energy: -144.000 (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: 167 Temperature: 1.050000 Total energy: -1006.944037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.944037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.744037 (E_RNA) where: Base-Base interactions energy: -599.167 where: short stacking energy: -255.847 Base-Backbone interact. energy: -0.963 local terms energy: -264.613863 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -58.127 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -70.597 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -933.201250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.201250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.601250 (E_RNA) where: Base-Base interactions energy: -549.288 where: short stacking energy: -241.737 Base-Backbone interact. energy: -2.753 local terms energy: -242.559976 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -63.564 Dist. restrs. and SS energy: -138.600 (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: 167 Temperature: 1.150000 Total energy: -891.101317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.101317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.101317 (E_RNA) where: Base-Base interactions energy: -501.495 where: short stacking energy: -216.554 Base-Backbone interact. energy: -2.542 local terms energy: -243.064610 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -60.770 Dist. restrs. and SS energy: -144.000 (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: 167 Temperature: 1.200000 Total energy: -886.702865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.702865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.302865 (E_RNA) where: Base-Base interactions energy: -505.174 where: short stacking energy: -223.739 Base-Backbone interact. energy: -2.235 local terms energy: -238.894129 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -59.873 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -56.544 Dist. restrs. and SS energy: -140.400 (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: 167 Temperature: 1.250000 Total energy: -847.162349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.162349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.962349 (E_RNA) where: Base-Base interactions energy: -490.740 where: short stacking energy: -210.948 Base-Backbone interact. energy: -0.742 local terms energy: -213.480127 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -754.385545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.385545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.785545 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -164.590 Base-Backbone interact. energy: 0.013 local terms energy: -220.573919 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -37.459 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: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -850.196241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.196241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.796241 (E_RNA) where: Base-Base interactions energy: -495.512 where: short stacking energy: -215.304 Base-Backbone interact. energy: 0.889 local terms energy: -215.173094 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: -140.400 (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: 168 Temperature: 0.900000 Total energy: -1118.886818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.886818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.486818 (E_RNA) where: Base-Base interactions energy: -673.466 where: short stacking energy: -292.029 Base-Backbone interact. energy: -1.496 local terms energy: -303.524565 where: bonds (distance) C4'-P energy: -61.863 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -68.211 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -81.651 Dist. restrs. and SS energy: -140.400 (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: 168 Temperature: 0.950000 Total energy: -1033.534715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.534715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.534715 (E_RNA) where: Base-Base interactions energy: -621.968 where: short stacking energy: -294.358 Base-Backbone interact. energy: -0.255 local terms energy: -267.312114 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -77.357 Dist. restrs. and SS energy: -144.000 (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: 168 Temperature: 1.000000 Total energy: -1014.884664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.884664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.884664 (E_RNA) where: Base-Base interactions energy: -593.424 where: short stacking energy: -269.504 Base-Backbone interact. energy: -0.472 local terms energy: -276.988827 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -73.268 Dist. restrs. and SS energy: -144.000 (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: 168 Temperature: 1.050000 Total energy: -985.724904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.724904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.524904 (E_RNA) where: Base-Base interactions energy: -579.710 where: short stacking energy: -257.110 Base-Backbone interact. energy: -1.369 local terms energy: -262.446533 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -77.253 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -956.930372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.930372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.930372 (E_RNA) where: Base-Base interactions energy: -573.300 where: short stacking energy: -250.984 Base-Backbone interact. energy: -0.800 local terms energy: -238.830614 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -65.063 Dist. restrs. and SS energy: -144.000 (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: 168 Temperature: 1.150000 Total energy: -917.330311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.330311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.730311 (E_RNA) where: Base-Base interactions energy: -546.551 where: short stacking energy: -243.599 Base-Backbone interact. energy: -1.229 local terms energy: -230.950739 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -54.147 Dist. restrs. and SS energy: -138.600 (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: 168 Temperature: 1.200000 Total energy: -891.348443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.348443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.148443 (E_RNA) where: Base-Base interactions energy: -500.177 where: short stacking energy: -213.168 Base-Backbone interact. energy: -1.959 local terms energy: -247.012889 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -56.029 Dist. restrs. and SS energy: -142.200 (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: 168 Temperature: 1.250000 Total energy: -876.977748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.977748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.577748 (E_RNA) where: Base-Base interactions energy: -512.825 where: short stacking energy: -210.258 Base-Backbone interact. energy: -1.142 local terms energy: -222.610649 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: -140.400 (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: 168 Temperature: 1.300000 Total energy: -816.379069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.379069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.979069 (E_RNA) where: Base-Base interactions energy: -466.737 where: short stacking energy: -196.967 Base-Backbone interact. energy: -0.449 local terms energy: -208.792372 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: -140.400 (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: 168 Temperature: 1.350000 Total energy: -733.060947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.060947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.260947 (E_RNA) where: Base-Base interactions energy: -426.497 where: short stacking energy: -178.911 Base-Backbone interact. energy: -0.822 local terms energy: -186.942072 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: -118.800 (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: 169 Temperature: 0.900000 Total energy: -1103.153775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.153775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.153775 (E_RNA) where: Base-Base interactions energy: -672.481 where: short stacking energy: -266.681 Base-Backbone interact. energy: -1.209 local terms energy: -285.463413 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -80.645 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1045.423791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.423791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.423791 (E_RNA) where: Base-Base interactions energy: -593.305 where: short stacking energy: -267.999 Base-Backbone interact. energy: 0.169 local terms energy: -308.287554 where: bonds (distance) C4'-P energy: -67.032 bonds (distance) P-C4' energy: -61.786 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -75.014 Dist. restrs. and SS energy: -144.000 (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: 169 Temperature: 1.000000 Total energy: -1004.866880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.866880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.666880 (E_RNA) where: Base-Base interactions energy: -602.184 where: short stacking energy: -262.807 Base-Backbone interact. energy: -2.757 local terms energy: -257.726141 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -70.182 Dist. restrs. and SS energy: -142.200 (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: 169 Temperature: 1.050000 Total energy: -1001.802320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.802320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.602320 (E_RNA) where: Base-Base interactions energy: -599.648 where: short stacking energy: -263.543 Base-Backbone interact. energy: 1.908 local terms energy: -261.861524 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -71.039 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -928.303778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.303778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.903778 (E_RNA) where: Base-Base interactions energy: -539.927 where: short stacking energy: -243.114 Base-Backbone interact. energy: -0.426 local terms energy: -247.551282 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -53.049 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: -140.400 (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: 169 Temperature: 1.150000 Total energy: -912.933777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.933777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.933777 (E_RNA) where: Base-Base interactions energy: -537.785 where: short stacking energy: -238.459 Base-Backbone interact. energy: -3.030 local terms energy: -228.119498 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -55.660 Dist. restrs. and SS energy: -144.000 (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: 169 Temperature: 1.200000 Total energy: -902.084696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.084696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.484696 (E_RNA) where: Base-Base interactions energy: -521.998 where: short stacking energy: -217.568 Base-Backbone interact. energy: -0.161 local terms energy: -241.325760 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -61.744 Dist. restrs. and SS energy: -138.600 (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: 169 Temperature: 1.250000 Total energy: -853.854724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.854724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.654724 (E_RNA) where: Base-Base interactions energy: -493.280 where: short stacking energy: -196.218 Base-Backbone interact. energy: -0.221 local terms energy: -218.153240 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: -142.200 (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: 169 Temperature: 1.300000 Total energy: -802.746383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.746383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.146383 (E_RNA) where: Base-Base interactions energy: -468.805 where: short stacking energy: -199.659 Base-Backbone interact. energy: -1.037 local terms energy: -194.304362 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: -138.600 (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: 169 Temperature: 1.350000 Total energy: -745.768864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.768864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.168864 (E_RNA) where: Base-Base interactions energy: -419.933 where: short stacking energy: -170.016 Base-Backbone interact. energy: -1.305 local terms energy: -203.930901 where: bonds (distance) C4'-P energy: -50.630 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: -120.600 (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: 170 Temperature: 0.900000 Total energy: -1114.878178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.878178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.878178 (E_RNA) where: Base-Base interactions energy: -681.964 where: short stacking energy: -286.281 Base-Backbone interact. energy: -1.612 local terms energy: -287.301466 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -67.483 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -81.086 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1025.826950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.826950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.626950 (E_RNA) where: Base-Base interactions energy: -611.127 where: short stacking energy: -270.782 Base-Backbone interact. energy: -1.513 local terms energy: -270.986811 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -74.898 Dist. restrs. and SS energy: -142.200 (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: 170 Temperature: 1.000000 Total energy: -993.740446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.740446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.340446 (E_RNA) where: Base-Base interactions energy: -588.033 where: short stacking energy: -246.746 Base-Backbone interact. energy: -0.847 local terms energy: -264.460813 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -71.354 Dist. restrs. and SS energy: -140.400 (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: 170 Temperature: 1.050000 Total energy: -1010.844677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.844677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.844677 (E_RNA) where: Base-Base interactions energy: -607.892 where: short stacking energy: -278.410 Base-Backbone interact. energy: -1.942 local terms energy: -257.010794 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -73.717 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -959.013533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.013533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.813533 (E_RNA) where: Base-Base interactions energy: -562.285 where: short stacking energy: -236.017 Base-Backbone interact. energy: -2.297 local terms energy: -252.231857 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -60.167 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -69.447 Dist. restrs. and SS energy: -142.200 (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: 170 Temperature: 1.150000 Total energy: -922.919758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.919758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.719758 (E_RNA) where: Base-Base interactions energy: -535.090 where: short stacking energy: -240.345 Base-Backbone interact. energy: -0.236 local terms energy: -245.393898 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -67.551 Dist. restrs. and SS energy: -142.200 (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: 170 Temperature: 1.200000 Total energy: -902.989035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.989035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.789035 (E_RNA) where: Base-Base interactions energy: -524.742 where: short stacking energy: -228.579 Base-Backbone interact. energy: -1.299 local terms energy: -234.748419 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -60.978 Dist. restrs. and SS energy: -142.200 (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: 170 Temperature: 1.250000 Total energy: -888.232995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.232995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.032995 (E_RNA) where: Base-Base interactions energy: -501.681 where: short stacking energy: -225.606 Base-Backbone interact. energy: 0.268 local terms energy: -244.620450 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -60.671 Dist. restrs. and SS energy: -142.200 (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: 170 Temperature: 1.300000 Total energy: -809.671900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.671900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.271900 (E_RNA) where: Base-Base interactions energy: -459.822 where: short stacking energy: -190.610 Base-Backbone interact. energy: -0.926 local terms energy: -208.523786 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: -140.400 (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: 170 Temperature: 1.350000 Total energy: -711.302874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.302874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702874 (E_RNA) where: Base-Base interactions energy: -392.559 where: short stacking energy: -160.591 Base-Backbone interact. energy: 3.424 local terms energy: -201.567533 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: -120.600 (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: 171 Temperature: 0.900000 Total energy: -1109.436465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.436465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.436465 (E_RNA) where: Base-Base interactions energy: -678.490 where: short stacking energy: -282.037 Base-Backbone interact. energy: -1.457 local terms energy: -285.489665 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -62.495 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -83.965 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1036.355116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.355116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.355116 (E_RNA) where: Base-Base interactions energy: -609.238 where: short stacking energy: -275.210 Base-Backbone interact. energy: -2.779 local terms energy: -280.337371 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -56.886 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -77.800 Dist. restrs. and SS energy: -144.000 (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: 171 Temperature: 1.000000 Total energy: -1027.128387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.128387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.728387 (E_RNA) where: Base-Base interactions energy: -611.551 where: short stacking energy: -266.152 Base-Backbone interact. energy: -1.936 local terms energy: -273.240668 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -65.114 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -77.254 Dist. restrs. and SS energy: -140.400 (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: 171 Temperature: 1.050000 Total energy: -1010.124570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.124570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.124570 (E_RNA) where: Base-Base interactions energy: -605.712 where: short stacking energy: -267.030 Base-Backbone interact. energy: -0.404 local terms energy: -260.007947 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -72.408 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -947.811168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.811168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.811168 (E_RNA) where: Base-Base interactions energy: -547.576 where: short stacking energy: -234.864 Base-Backbone interact. energy: -2.853 local terms energy: -253.381697 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: -144.000 (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: 171 Temperature: 1.150000 Total energy: -945.461629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.461629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.461629 (E_RNA) where: Base-Base interactions energy: -553.577 where: short stacking energy: -241.337 Base-Backbone interact. energy: -0.906 local terms energy: -246.978305 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -60.747 Dist. restrs. and SS energy: -144.000 (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: 171 Temperature: 1.200000 Total energy: -890.727487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.727487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.527487 (E_RNA) where: Base-Base interactions energy: -520.777 where: short stacking energy: -202.186 Base-Backbone interact. energy: -1.195 local terms energy: -226.555664 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: -142.200 (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: 171 Temperature: 1.250000 Total energy: -884.085431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.085431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.485431 (E_RNA) where: Base-Base interactions energy: -512.472 where: short stacking energy: -230.081 Base-Backbone interact. energy: -0.811 local terms energy: -232.203115 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -61.835 Dist. restrs. and SS energy: -138.600 (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: 171 Temperature: 1.300000 Total energy: -769.495762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.495762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.295762 (E_RNA) where: Base-Base interactions energy: -426.665 where: short stacking energy: -179.501 Base-Backbone interact. energy: 1.806 local terms energy: -202.436714 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: -142.200 (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: 171 Temperature: 1.350000 Total energy: -736.610948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.610948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.210948 (E_RNA) where: Base-Base interactions energy: -407.183 where: short stacking energy: -167.769 Base-Backbone interact. energy: -1.983 local terms energy: -205.045231 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -39.823 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: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1091.429757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.429757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.429757 (E_RNA) where: Base-Base interactions energy: -650.004 where: short stacking energy: -274.774 Base-Backbone interact. energy: -2.297 local terms energy: -295.128604 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -63.326 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -84.517 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1026.758407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.758407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.758407 (E_RNA) where: Base-Base interactions energy: -612.375 where: short stacking energy: -271.105 Base-Backbone interact. energy: 3.022 local terms energy: -273.405513 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -65.034 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -67.819 Dist. restrs. and SS energy: -144.000 (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: 172 Temperature: 1.000000 Total energy: -1041.133888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.133888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.133888 (E_RNA) where: Base-Base interactions energy: -614.438 where: short stacking energy: -264.509 Base-Backbone interact. energy: -3.336 local terms energy: -279.359663 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -71.694 Dist. restrs. and SS energy: -144.000 (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: 172 Temperature: 1.050000 Total energy: -992.503248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.503248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.303248 (E_RNA) where: Base-Base interactions energy: -586.580 where: short stacking energy: -252.767 Base-Backbone interact. energy: -1.221 local terms energy: -262.502670 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -67.417 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -974.722129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.722129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.722129 (E_RNA) where: Base-Base interactions energy: -581.274 where: short stacking energy: -256.833 Base-Backbone interact. energy: 0.974 local terms energy: -250.422004 where: bonds (distance) C4'-P energy: -52.100 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: -144.000 (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: 172 Temperature: 1.150000 Total energy: -926.700426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.700426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.300426 (E_RNA) where: Base-Base interactions energy: -531.465 where: short stacking energy: -229.278 Base-Backbone interact. energy: 0.575 local terms energy: -255.410235 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -63.888 Dist. restrs. and SS energy: -140.400 (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: 172 Temperature: 1.200000 Total energy: -899.572298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.572298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.572298 (E_RNA) where: Base-Base interactions energy: -520.834 where: short stacking energy: -227.940 Base-Backbone interact. energy: 2.221 local terms energy: -236.959602 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -64.800 Dist. restrs. and SS energy: -144.000 (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: 172 Temperature: 1.250000 Total energy: -880.823408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.823408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.223408 (E_RNA) where: Base-Base interactions energy: -516.064 where: short stacking energy: -222.807 Base-Backbone interact. energy: 0.614 local terms energy: -226.773453 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -63.123 Dist. restrs. and SS energy: -138.600 (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: 172 Temperature: 1.300000 Total energy: -764.762629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.762629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.762629 (E_RNA) where: Base-Base interactions energy: -431.182 where: short stacking energy: -167.946 Base-Backbone interact. energy: 0.075 local terms energy: -198.655505 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: -135.000 (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: 172 Temperature: 1.350000 Total energy: -710.760197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.760197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.160197 (E_RNA) where: Base-Base interactions energy: -403.065 where: short stacking energy: -179.632 Base-Backbone interact. energy: -2.013 local terms energy: -185.081577 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: -120.600 (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: 173 Temperature: 0.900000 Total energy: -1113.303030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.303030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.303030 (E_RNA) where: Base-Base interactions energy: -666.977 where: short stacking energy: -274.335 Base-Backbone interact. energy: -2.850 local terms energy: -299.475456 where: bonds (distance) C4'-P energy: -51.046 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -80.212 Dist. restrs. and SS energy: -144.000 (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: 173 Temperature: 0.950000 Total energy: -1062.830520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.830520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.830520 (E_RNA) where: Base-Base interactions energy: -627.344 where: short stacking energy: -270.139 Base-Backbone interact. energy: -1.426 local terms energy: -290.060516 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -60.668 flat angles P-C4'-P energy: -45.420 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: -144.000 (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: 173 Temperature: 1.000000 Total energy: -1011.180298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.180298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.780298 (E_RNA) where: Base-Base interactions energy: -592.954 where: short stacking energy: -260.769 Base-Backbone interact. energy: -0.639 local terms energy: -277.187105 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -61.578 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -73.702 Dist. restrs. and SS energy: -140.400 (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: 173 Temperature: 1.050000 Total energy: -991.455283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.455283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.255283 (E_RNA) where: Base-Base interactions energy: -585.947 where: short stacking energy: -263.909 Base-Backbone interact. energy: -1.189 local terms energy: -262.119592 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -70.114 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -945.345545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.345545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.345545 (E_RNA) where: Base-Base interactions energy: -554.435 where: short stacking energy: -249.469 Base-Backbone interact. energy: -0.678 local terms energy: -246.232530 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -71.029 Dist. restrs. and SS energy: -144.000 (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: 173 Temperature: 1.150000 Total energy: -944.535277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.535277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.935277 (E_RNA) where: Base-Base interactions energy: -544.139 where: short stacking energy: -246.367 Base-Backbone interact. energy: -1.575 local terms energy: -260.221374 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -56.540 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: -138.600 (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: 173 Temperature: 1.200000 Total energy: -880.962690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.962690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.962690 (E_RNA) where: Base-Base interactions energy: -513.692 where: short stacking energy: -236.402 Base-Backbone interact. energy: 0.498 local terms energy: -223.769229 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -57.539 Dist. restrs. and SS energy: -144.000 (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: 173 Temperature: 1.250000 Total energy: -849.037716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.037716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.437716 (E_RNA) where: Base-Base interactions energy: -489.758 where: short stacking energy: -206.881 Base-Backbone interact. energy: -2.312 local terms energy: -218.367594 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -53.419 Dist. restrs. and SS energy: -138.600 (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: 173 Temperature: 1.300000 Total energy: -793.320942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.320942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.120942 (E_RNA) where: Base-Base interactions energy: -439.093 where: short stacking energy: -175.018 Base-Backbone interact. energy: -1.081 local terms energy: -210.946724 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: -142.200 (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: 173 Temperature: 1.350000 Total energy: -686.487569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.487569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.087569 (E_RNA) where: Base-Base interactions energy: -366.962 where: short stacking energy: -136.518 Base-Backbone interact. energy: -1.007 local terms energy: -196.118932 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -24.952 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: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1119.922226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.922226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.522226 (E_RNA) where: Base-Base interactions energy: -674.611 where: short stacking energy: -290.141 Base-Backbone interact. energy: -3.197 local terms energy: -301.713464 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -85.457 Dist. restrs. and SS energy: -140.400 (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: 174 Temperature: 0.950000 Total energy: -1084.646359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.646359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.446359 (E_RNA) where: Base-Base interactions energy: -646.320 where: short stacking energy: -280.946 Base-Backbone interact. energy: -1.019 local terms energy: -295.107654 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -64.843 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -75.027 Dist. restrs. and SS energy: -142.200 (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: 174 Temperature: 1.000000 Total energy: -1045.996330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.996330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.596330 (E_RNA) where: Base-Base interactions energy: -619.914 where: short stacking energy: -270.270 Base-Backbone interact. energy: -1.490 local terms energy: -284.192025 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -60.107 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -77.637 Dist. restrs. and SS energy: -140.400 (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: 174 Temperature: 1.050000 Total energy: -976.898048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.898048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.698048 (E_RNA) where: Base-Base interactions energy: -569.463 where: short stacking energy: -241.671 Base-Backbone interact. energy: -1.095 local terms energy: -264.139842 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -64.563 Dist. restrs. and SS energy: -142.200 (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: 174 Temperature: 1.100000 Total energy: -964.472251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.472251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.472251 (E_RNA) where: Base-Base interactions energy: -564.746 where: short stacking energy: -245.059 Base-Backbone interact. energy: -0.358 local terms energy: -255.368555 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -63.263 Dist. restrs. and SS energy: -144.000 (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: 174 Temperature: 1.150000 Total energy: -930.173600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.173600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.573600 (E_RNA) where: Base-Base interactions energy: -536.461 where: short stacking energy: -243.062 Base-Backbone interact. energy: -3.425 local terms energy: -251.687531 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -65.255 Dist. restrs. and SS energy: -138.600 (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: 174 Temperature: 1.200000 Total energy: -880.904181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.904181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.504181 (E_RNA) where: Base-Base interactions energy: -494.514 where: short stacking energy: -216.544 Base-Backbone interact. energy: -1.928 local terms energy: -244.061708 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -56.760 Dist. restrs. and SS energy: -140.400 (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: 174 Temperature: 1.250000 Total energy: -853.111643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.111643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.911643 (E_RNA) where: Base-Base interactions energy: -502.896 where: short stacking energy: -224.611 Base-Backbone interact. energy: 1.118 local terms energy: -209.133673 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: -142.200 (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: 174 Temperature: 1.300000 Total energy: -807.353904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.353904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.153904 (E_RNA) where: Base-Base interactions energy: -467.235 where: short stacking energy: -184.097 Base-Backbone interact. energy: -1.232 local terms energy: -196.686809 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: -142.200 (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: 174 Temperature: 1.350000 Total energy: -679.092865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.092865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.292865 (E_RNA) where: Base-Base interactions energy: -388.127 where: short stacking energy: -150.407 Base-Backbone interact. energy: -0.900 local terms energy: -171.266132 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: -118.800 (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: 175 Temperature: 0.900000 Total energy: -1112.532146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.532146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.532146 (E_RNA) where: Base-Base interactions energy: -686.248 where: short stacking energy: -283.671 Base-Backbone interact. energy: -3.057 local terms energy: -279.227083 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -79.096 Dist. restrs. and SS energy: -144.000 (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: 175 Temperature: 0.950000 Total energy: -1056.856046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.856046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.656046 (E_RNA) where: Base-Base interactions energy: -624.735 where: short stacking energy: -280.355 Base-Backbone interact. energy: 1.600 local terms energy: -291.520463 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -61.904 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -77.869 Dist. restrs. and SS energy: -142.200 (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: 175 Temperature: 1.000000 Total energy: -1031.451407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.451407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.251407 (E_RNA) where: Base-Base interactions energy: -624.102 where: short stacking energy: -259.854 Base-Backbone interact. energy: -0.046 local terms energy: -265.103741 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -61.595 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -66.576 Dist. restrs. and SS energy: -142.200 (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: 175 Temperature: 1.050000 Total energy: -993.352081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.352081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.752081 (E_RNA) where: Base-Base interactions energy: -605.913 where: short stacking energy: -270.661 Base-Backbone interact. energy: -0.049 local terms energy: -248.790141 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -74.924 Dist. restrs. and SS energy: -138.600 (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: 175 Temperature: 1.100000 Total energy: -959.655398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.655398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.655398 (E_RNA) where: Base-Base interactions energy: -562.359 where: short stacking energy: -242.035 Base-Backbone interact. energy: 0.164 local terms energy: -253.461303 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -71.211 Dist. restrs. and SS energy: -144.000 (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: 175 Temperature: 1.150000 Total energy: -953.312597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.312597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.112597 (E_RNA) where: Base-Base interactions energy: -556.644 where: short stacking energy: -222.616 Base-Backbone interact. energy: 3.817 local terms energy: -258.285170 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: -142.200 (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: 175 Temperature: 1.200000 Total energy: -880.804968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.804968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.004968 (E_RNA) where: Base-Base interactions energy: -504.551 where: short stacking energy: -209.465 Base-Backbone interact. energy: -1.105 local terms energy: -238.349500 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: -136.800 (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: 175 Temperature: 1.250000 Total energy: -903.671095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.671095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.071095 (E_RNA) where: Base-Base interactions energy: -523.489 where: short stacking energy: -234.949 Base-Backbone interact. energy: 0.144 local terms energy: -241.726098 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: -138.600 (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: 175 Temperature: 1.300000 Total energy: -824.283635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.283635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.483635 (E_RNA) where: Base-Base interactions energy: -484.557 where: short stacking energy: -185.447 Base-Backbone interact. energy: -2.068 local terms energy: -200.858902 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: -136.800 (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: 175 Temperature: 1.350000 Total energy: -692.918733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.918733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.118733 (E_RNA) where: Base-Base interactions energy: -394.654 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.934 local terms energy: -178.531661 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -57.440 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: -118.800 (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: 176 Temperature: 0.900000 Total energy: -1121.959812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.959812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.959812 (E_RNA) where: Base-Base interactions energy: -685.808 where: short stacking energy: -289.382 Base-Backbone interact. energy: -1.935 local terms energy: -290.217534 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -63.433 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -77.353 Dist. restrs. and SS energy: -144.000 (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: 176 Temperature: 0.950000 Total energy: -1057.013273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.013273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.613273 (E_RNA) where: Base-Base interactions energy: -620.582 where: short stacking energy: -264.190 Base-Backbone interact. energy: -2.680 local terms energy: -293.351855 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -55.970 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -46.089 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: -140.400 (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: 176 Temperature: 1.000000 Total energy: -1011.060211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.060211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.060211 (E_RNA) where: Base-Base interactions energy: -605.493 where: short stacking energy: -260.878 Base-Backbone interact. energy: 1.234 local terms energy: -262.801036 where: bonds (distance) C4'-P energy: -57.104 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -66.632 Dist. restrs. and SS energy: -144.000 (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: 176 Temperature: 1.050000 Total energy: -1004.176185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.176185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.176185 (E_RNA) where: Base-Base interactions energy: -593.917 where: short stacking energy: -256.365 Base-Backbone interact. energy: -2.374 local terms energy: -263.884775 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -65.505 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -962.100085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.100085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.100085 (E_RNA) where: Base-Base interactions energy: -547.743 where: short stacking energy: -243.230 Base-Backbone interact. energy: -3.602 local terms energy: -266.754852 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -45.793 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: -144.000 (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: 176 Temperature: 1.150000 Total energy: -934.219943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.219943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.819943 (E_RNA) where: Base-Base interactions energy: -550.868 where: short stacking energy: -244.516 Base-Backbone interact. energy: -0.546 local terms energy: -242.406729 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -65.609 Dist. restrs. and SS energy: -140.400 (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: 176 Temperature: 1.200000 Total energy: -890.162211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.162211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.162211 (E_RNA) where: Base-Base interactions energy: -502.253 where: short stacking energy: -214.127 Base-Backbone interact. energy: -1.958 local terms energy: -241.950952 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -62.893 Dist. restrs. and SS energy: -144.000 (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: 176 Temperature: 1.250000 Total energy: -863.259968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.259968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.859968 (E_RNA) where: Base-Base interactions energy: -487.063 where: short stacking energy: -207.306 Base-Backbone interact. energy: -1.293 local terms energy: -234.503927 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -55.122 Dist. restrs. and SS energy: -140.400 (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: 176 Temperature: 1.300000 Total energy: -804.542483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.542483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.942483 (E_RNA) where: Base-Base interactions energy: -449.101 where: short stacking energy: -185.715 Base-Backbone interact. energy: -0.954 local terms energy: -215.887474 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: -138.600 (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: 176 Temperature: 1.350000 Total energy: -658.471414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.471414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.871414 (E_RNA) where: Base-Base interactions energy: -371.146 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.887 local terms energy: -174.838475 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -17.579 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: 177 Temperature: 0.900000 Total energy: -1093.940775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.940775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.940775 (E_RNA) where: Base-Base interactions energy: -675.865 where: short stacking energy: -285.120 Base-Backbone interact. energy: -0.284 local terms energy: -273.792004 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -76.129 Dist. restrs. and SS energy: -144.000 (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: 177 Temperature: 0.950000 Total energy: -1057.684190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.684190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.684190 (E_RNA) where: Base-Base interactions energy: -629.815 where: short stacking energy: -277.278 Base-Backbone interact. energy: 0.100 local terms energy: -283.968452 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -76.633 Dist. restrs. and SS energy: -144.000 (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: 177 Temperature: 1.000000 Total energy: -1039.611937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.611937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.211937 (E_RNA) where: Base-Base interactions energy: -617.686 where: short stacking energy: -291.241 Base-Backbone interact. energy: 1.166 local terms energy: -282.692264 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -65.729 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -78.709 Dist. restrs. and SS energy: -140.400 (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: -1010.176034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.176034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.576034 (E_RNA) where: Base-Base interactions energy: -618.411 where: short stacking energy: -246.182 Base-Backbone interact. energy: -0.541 local terms energy: -252.623571 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -69.209 Dist. restrs. and SS energy: -138.600 (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: 177 Temperature: 1.100000 Total energy: -969.572466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.572466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.372466 (E_RNA) where: Base-Base interactions energy: -547.900 where: short stacking energy: -237.626 Base-Backbone interact. energy: -1.542 local terms energy: -277.930746 where: bonds (distance) C4'-P energy: -62.341 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -56.992 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -905.606430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.606430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.406430 (E_RNA) where: Base-Base interactions energy: -513.765 where: short stacking energy: -216.534 Base-Backbone interact. energy: -0.270 local terms energy: -249.371464 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -56.204 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -878.805683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.805683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.405683 (E_RNA) where: Base-Base interactions energy: -520.264 where: short stacking energy: -225.648 Base-Backbone interact. energy: -0.880 local terms energy: -217.260986 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: -140.400 (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: -885.553882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.553882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.953882 (E_RNA) where: Base-Base interactions energy: -515.878 where: short stacking energy: -221.206 Base-Backbone interact. energy: 0.603 local terms energy: -231.678894 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: -138.600 (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: 177 Temperature: 1.300000 Total energy: -839.984916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.984916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.784916 (E_RNA) where: Base-Base interactions energy: -472.975 where: short stacking energy: -193.732 Base-Backbone interact. energy: 2.736 local terms energy: -227.546326 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -54.462 Dist. restrs. and SS energy: -142.200 (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: 177 Temperature: 1.350000 Total energy: -692.413925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.413925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.813925 (E_RNA) where: Base-Base interactions energy: -377.709 where: short stacking energy: -144.779 Base-Backbone interact. energy: 0.132 local terms energy: -194.237274 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -20.351 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: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1091.594302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.594302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.394302 (E_RNA) where: Base-Base interactions energy: -655.796 where: short stacking energy: -267.342 Base-Backbone interact. energy: -1.598 local terms energy: -292.000305 where: bonds (distance) C4'-P energy: -55.014 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -45.261 tors. eta vs tors. theta energy: -78.655 Dist. restrs. and SS energy: -142.200 (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: 178 Temperature: 0.950000 Total energy: -1077.603763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.603763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.403763 (E_RNA) where: Base-Base interactions energy: -644.489 where: short stacking energy: -286.714 Base-Backbone interact. energy: 4.029 local terms energy: -294.943118 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -78.448 Dist. restrs. and SS energy: -142.200 (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: 178 Temperature: 1.000000 Total energy: -1041.794119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.794119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.594118 (E_RNA) where: Base-Base interactions energy: -634.682 where: short stacking energy: -264.420 Base-Backbone interact. energy: -2.334 local terms energy: -262.578758 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -75.800 Dist. restrs. and SS energy: -142.200 (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: 178 Temperature: 1.050000 Total energy: -1025.526721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.526721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.526721 (E_RNA) where: Base-Base interactions energy: -601.576 where: short stacking energy: -262.420 Base-Backbone interact. energy: -1.098 local terms energy: -278.853303 where: bonds (distance) C4'-P energy: -59.731 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -80.980 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -970.145886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.145886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.145886 (E_RNA) where: Base-Base interactions energy: -566.491 where: short stacking energy: -236.469 Base-Backbone interact. energy: -3.143 local terms energy: -256.512053 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -61.767 Dist. restrs. and SS energy: -144.000 (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: 178 Temperature: 1.150000 Total energy: -909.724247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.724247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.524247 (E_RNA) where: Base-Base interactions energy: -531.503 where: short stacking energy: -226.243 Base-Backbone interact. energy: -1.208 local terms energy: -234.813350 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: -142.200 (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: 178 Temperature: 1.200000 Total energy: -926.023265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.023265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.623265 (E_RNA) where: Base-Base interactions energy: -537.398 where: short stacking energy: -246.034 Base-Backbone interact. energy: 1.621 local terms energy: -249.846481 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: -140.400 (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: 178 Temperature: 1.250000 Total energy: -907.977141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.977141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.577141 (E_RNA) where: Base-Base interactions energy: -522.330 where: short stacking energy: -233.116 Base-Backbone interact. energy: 3.279 local terms energy: -248.526212 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -61.944 Dist. restrs. and SS energy: -140.400 (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: 178 Temperature: 1.300000 Total energy: -811.582516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.582516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.382516 (E_RNA) where: Base-Base interactions energy: -462.026 where: short stacking energy: -194.920 Base-Backbone interact. energy: 2.442 local terms energy: -209.798224 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: -142.200 (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: 178 Temperature: 1.350000 Total energy: -677.405472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.405472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.605472 (E_RNA) where: Base-Base interactions energy: -374.810 where: short stacking energy: -157.075 Base-Backbone interact. energy: 1.758 local terms energy: -185.553332 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -23.132 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: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1098.421258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.421258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.221258 (E_RNA) where: Base-Base interactions energy: -668.998 where: short stacking energy: -283.625 Base-Backbone interact. energy: -1.858 local terms energy: -285.365201 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -46.885 tors. eta vs tors. theta energy: -76.962 Dist. restrs. and SS energy: -142.200 (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: 179 Temperature: 0.950000 Total energy: -1058.954395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.954395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.954395 (E_RNA) where: Base-Base interactions energy: -627.671 where: short stacking energy: -276.454 Base-Backbone interact. energy: 0.088 local terms energy: -287.371746 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -64.761 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -73.645 Dist. restrs. and SS energy: -144.000 (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: 179 Temperature: 1.000000 Total energy: -1053.187228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.187228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.987228 (E_RNA) where: Base-Base interactions energy: -631.303 where: short stacking energy: -253.036 Base-Backbone interact. energy: 2.107 local terms energy: -281.791088 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -64.591 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -77.375 Dist. restrs. and SS energy: -142.200 (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: 179 Temperature: 1.050000 Total energy: -1005.119361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.119361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.119361 (E_RNA) where: Base-Base interactions energy: -595.752 where: short stacking energy: -248.553 Base-Backbone interact. energy: -0.235 local terms energy: -265.131703 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -75.384 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -966.214488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.214488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.214488 (E_RNA) where: Base-Base interactions energy: -567.572 where: short stacking energy: -251.231 Base-Backbone interact. energy: -0.226 local terms energy: -254.417318 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: -144.000 (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: 179 Temperature: 1.150000 Total energy: -904.043415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.043415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.443415 (E_RNA) where: Base-Base interactions energy: -518.984 where: short stacking energy: -237.409 Base-Backbone interact. energy: -0.425 local terms energy: -246.034268 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -66.597 Dist. restrs. and SS energy: -138.600 (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: 179 Temperature: 1.200000 Total energy: -893.281287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.281287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.881287 (E_RNA) where: Base-Base interactions energy: -508.447 where: short stacking energy: -223.687 Base-Backbone interact. energy: -1.559 local terms energy: -242.875514 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: -140.400 (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: 179 Temperature: 1.250000 Total energy: -863.027660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.027660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.827660 (E_RNA) where: Base-Base interactions energy: -488.636 where: short stacking energy: -218.112 Base-Backbone interact. energy: -0.326 local terms energy: -231.865946 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -57.728 Dist. restrs. and SS energy: -142.200 (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: 179 Temperature: 1.300000 Total energy: -803.751090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.751090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.351090 (E_RNA) where: Base-Base interactions energy: -448.559 where: short stacking energy: -181.659 Base-Backbone interact. energy: -0.480 local terms energy: -214.311342 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: -140.400 (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: 179 Temperature: 1.350000 Total energy: -677.123639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.123639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.523639 (E_RNA) where: Base-Base interactions energy: -371.199 where: short stacking energy: -152.909 Base-Backbone interact. energy: 0.699 local terms energy: -186.024063 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -55.352 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -22.269 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: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1106.086141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.086141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.886141 (E_RNA) where: Base-Base interactions energy: -676.938 where: short stacking energy: -290.458 Base-Backbone interact. energy: -2.305 local terms energy: -284.642698 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -81.301 Dist. restrs. and SS energy: -142.200 (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: 180 Temperature: 0.950000 Total energy: -1042.550523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.550523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.350523 (E_RNA) where: Base-Base interactions energy: -609.739 where: short stacking energy: -277.375 Base-Backbone interact. energy: -2.174 local terms energy: -288.437567 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -44.924 tors. eta vs tors. theta energy: -85.651 Dist. restrs. and SS energy: -142.200 (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: 180 Temperature: 1.000000 Total energy: -1046.364939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.364939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.164939 (E_RNA) where: Base-Base interactions energy: -636.506 where: short stacking energy: -267.881 Base-Backbone interact. energy: -0.871 local terms energy: -266.788438 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -58.857 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -71.824 Dist. restrs. and SS energy: -142.200 (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: 180 Temperature: 1.050000 Total energy: -1013.189493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.189493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.989493 (E_RNA) where: Base-Base interactions energy: -603.088 where: short stacking energy: -271.862 Base-Backbone interact. energy: 1.848 local terms energy: -269.748963 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -72.601 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -949.847123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.847123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.847123 (E_RNA) where: Base-Base interactions energy: -544.635 where: short stacking energy: -238.115 Base-Backbone interact. energy: 1.587 local terms energy: -262.798493 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -64.780 Dist. restrs. and SS energy: -144.000 (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: 180 Temperature: 1.150000 Total energy: -906.583253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.583253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.983253 (E_RNA) where: Base-Base interactions energy: -524.257 where: short stacking energy: -244.290 Base-Backbone interact. energy: -1.093 local terms energy: -242.633174 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -54.674 Dist. restrs. and SS energy: -138.600 (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: 180 Temperature: 1.200000 Total energy: -893.903908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.903908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.703908 (E_RNA) where: Base-Base interactions energy: -528.188 where: short stacking energy: -231.799 Base-Backbone interact. energy: -1.264 local terms energy: -222.252204 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -58.380 Dist. restrs. and SS energy: -142.200 (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: 180 Temperature: 1.250000 Total energy: -852.341255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.341255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.941255 (E_RNA) where: Base-Base interactions energy: -488.833 where: short stacking energy: -220.617 Base-Backbone interact. energy: -1.235 local terms energy: -221.873682 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: -140.400 (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: 180 Temperature: 1.300000 Total energy: -795.183495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.183495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.183495 (E_RNA) where: Base-Base interactions energy: -452.641 where: short stacking energy: -183.914 Base-Backbone interact. energy: -1.303 local terms energy: -197.239698 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: -144.000 (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: 180 Temperature: 1.350000 Total energy: -672.634083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.634083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.834083 (E_RNA) where: Base-Base interactions energy: -375.032 where: short stacking energy: -152.861 Base-Backbone interact. energy: 2.894 local terms energy: -181.695802 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: -118.800 (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: 181 Temperature: 0.900000 Total energy: -1116.283200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.283200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.083200 (E_RNA) where: Base-Base interactions energy: -657.374 where: short stacking energy: -273.607 Base-Backbone interact. energy: 0.546 local terms energy: -317.255696 where: bonds (distance) C4'-P energy: -62.453 bonds (distance) P-C4' energy: -61.440 flat angles C4'-P-C4' energy: -64.382 flat angles P-C4'-P energy: -48.689 tors. eta vs tors. theta energy: -80.291 Dist. restrs. and SS energy: -142.200 (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: 181 Temperature: 0.950000 Total energy: -1053.708471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.708471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.508471 (E_RNA) where: Base-Base interactions energy: -626.488 where: short stacking energy: -265.641 Base-Backbone interact. energy: -0.744 local terms energy: -284.276882 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -76.577 Dist. restrs. and SS energy: -142.200 (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: 181 Temperature: 1.000000 Total energy: -1045.587754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.587754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.587754 (E_RNA) where: Base-Base interactions energy: -613.092 where: short stacking energy: -257.654 Base-Backbone interact. energy: -3.086 local terms energy: -285.408940 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -67.679 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -70.358 Dist. restrs. and SS energy: -144.000 (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: 181 Temperature: 1.050000 Total energy: -951.632010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.632010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.632010 (E_RNA) where: Base-Base interactions energy: -557.981 where: short stacking energy: -242.405 Base-Backbone interact. energy: -1.381 local terms energy: -248.269848 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -59.613 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -57.483 Dist. restrs. and SS energy: -144.000 (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: 181 Temperature: 1.100000 Total energy: -986.940782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.940782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.740782 (E_RNA) where: Base-Base interactions energy: -576.700 where: short stacking energy: -253.587 Base-Backbone interact. energy: -1.544 local terms energy: -266.496785 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -66.205 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -73.961 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -894.045161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.045161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.045161 (E_RNA) where: Base-Base interactions energy: -511.315 where: short stacking energy: -220.140 Base-Backbone interact. energy: -0.850 local terms energy: -237.880031 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: -144.000 (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: 181 Temperature: 1.200000 Total energy: -872.621240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.621240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.621240 (E_RNA) where: Base-Base interactions energy: -509.268 where: short stacking energy: -218.602 Base-Backbone interact. energy: -0.825 local terms energy: -218.528427 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: -144.000 (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: 181 Temperature: 1.250000 Total energy: -849.745003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.745003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.745003 (E_RNA) where: Base-Base interactions energy: -480.781 where: short stacking energy: -194.138 Base-Backbone interact. energy: 1.139 local terms energy: -226.102442 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: -144.000 (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: 181 Temperature: 1.300000 Total energy: -817.226980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.226980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.826980 (E_RNA) where: Base-Base interactions energy: -457.689 where: short stacking energy: -196.533 Base-Backbone interact. energy: -0.390 local terms energy: -218.748808 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -53.398 Dist. restrs. and SS energy: -140.400 (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: 181 Temperature: 1.350000 Total energy: -663.331339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.331339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.931339 (E_RNA) where: Base-Base interactions energy: -377.599 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.899 local terms energy: -180.433760 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -21.934 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: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1108.706347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.706347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.506347 (E_RNA) where: Base-Base interactions energy: -676.109 where: short stacking energy: -273.205 Base-Backbone interact. energy: -2.940 local terms energy: -287.457641 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -64.285 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -80.572 Dist. restrs. and SS energy: -142.200 (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: 182 Temperature: 0.950000 Total energy: -1066.767317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.767317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.567317 (E_RNA) where: Base-Base interactions energy: -621.716 where: short stacking energy: -270.650 Base-Backbone interact. energy: -1.718 local terms energy: -301.133734 where: bonds (distance) C4'-P energy: -59.846 bonds (distance) P-C4' energy: -56.497 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -80.425 Dist. restrs. and SS energy: -142.200 (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: 182 Temperature: 1.000000 Total energy: -1065.046836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.046836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.046836 (E_RNA) where: Base-Base interactions energy: -636.921 where: short stacking energy: -278.981 Base-Backbone interact. energy: -2.373 local terms energy: -281.752224 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -79.381 Dist. restrs. and SS energy: -144.000 (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: 182 Temperature: 1.050000 Total energy: -982.491898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.491898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.491898 (E_RNA) where: Base-Base interactions energy: -573.209 where: short stacking energy: -256.352 Base-Backbone interact. energy: -1.692 local terms energy: -263.590751 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -69.483 Dist. restrs. and SS energy: -144.000 (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: 182 Temperature: 1.100000 Total energy: -978.743611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.743611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.343611 (E_RNA) where: Base-Base interactions energy: -579.717 where: short stacking energy: -253.774 Base-Backbone interact. energy: -1.687 local terms energy: -256.939450 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -58.038 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -68.715 Dist. restrs. and SS energy: -140.400 (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: 182 Temperature: 1.150000 Total energy: -897.649716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.649716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.649716 (E_RNA) where: Base-Base interactions energy: -524.196 where: short stacking energy: -219.978 Base-Backbone interact. energy: -0.952 local terms energy: -228.502092 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: -144.000 (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: 182 Temperature: 1.200000 Total energy: -886.498471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.498471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.298471 (E_RNA) where: Base-Base interactions energy: -524.601 where: short stacking energy: -240.896 Base-Backbone interact. energy: -0.495 local terms energy: -219.203087 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -61.280 Dist. restrs. and SS energy: -142.200 (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: 182 Temperature: 1.250000 Total energy: -877.287506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.287506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.087506 (E_RNA) where: Base-Base interactions energy: -496.962 where: short stacking energy: -235.860 Base-Backbone interact. energy: -0.735 local terms energy: -237.391111 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: -142.200 (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: 182 Temperature: 1.300000 Total energy: -818.174547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.174547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.974547 (E_RNA) where: Base-Base interactions energy: -467.959 where: short stacking energy: -197.366 Base-Backbone interact. energy: -1.746 local terms energy: -206.270465 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: -142.200 (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: 182 Temperature: 1.350000 Total energy: -666.613282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.613282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.413282 (E_RNA) where: Base-Base interactions energy: -388.040 where: short stacking energy: -176.826 Base-Backbone interact. energy: -0.544 local terms energy: -171.829179 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -36.374 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: 183 Temperature: 0.900000 Total energy: -1101.878864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.878864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.878864 (E_RNA) where: Base-Base interactions energy: -664.507 where: short stacking energy: -273.970 Base-Backbone interact. energy: -1.218 local terms energy: -292.154093 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -60.076 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -78.711 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1071.015418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.015418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.615418 (E_RNA) where: Base-Base interactions energy: -633.609 where: short stacking energy: -267.494 Base-Backbone interact. energy: -3.585 local terms energy: -293.421049 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -67.803 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -81.609 Dist. restrs. and SS energy: -140.400 (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: 183 Temperature: 1.000000 Total energy: -1047.479567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.479567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.279567 (E_RNA) where: Base-Base interactions energy: -617.268 where: short stacking energy: -277.240 Base-Backbone interact. energy: -0.169 local terms energy: -287.842534 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -56.059 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -79.232 Dist. restrs. and SS energy: -142.200 (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: 183 Temperature: 1.050000 Total energy: -988.607282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.607282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.607282 (E_RNA) where: Base-Base interactions energy: -582.353 where: short stacking energy: -243.684 Base-Backbone interact. energy: -1.927 local terms energy: -260.327545 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -69.826 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -955.515296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.515296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.115296 (E_RNA) where: Base-Base interactions energy: -552.132 where: short stacking energy: -241.954 Base-Backbone interact. energy: -1.754 local terms energy: -261.228880 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -58.699 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -65.985 Dist. restrs. and SS energy: -140.400 (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: 183 Temperature: 1.150000 Total energy: -907.507458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.507458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.907458 (E_RNA) where: Base-Base interactions energy: -527.342 where: short stacking energy: -219.170 Base-Backbone interact. energy: -1.684 local terms energy: -239.881624 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -55.122 Dist. restrs. and SS energy: -138.600 (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: 183 Temperature: 1.200000 Total energy: -878.381923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.381923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.181923 (E_RNA) where: Base-Base interactions energy: -498.963 where: short stacking energy: -211.738 Base-Backbone interact. energy: 0.289 local terms energy: -237.508337 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: -142.200 (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: 183 Temperature: 1.250000 Total energy: -883.186333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.186333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.186333 (E_RNA) where: Base-Base interactions energy: -509.897 where: short stacking energy: -225.600 Base-Backbone interact. energy: 0.112 local terms energy: -229.401122 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: -144.000 (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: 183 Temperature: 1.300000 Total energy: -806.007630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.007630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.807630 (E_RNA) where: Base-Base interactions energy: -467.165 where: short stacking energy: -190.889 Base-Backbone interact. energy: -3.012 local terms energy: -193.630017 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: -142.200 (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: 183 Temperature: 1.350000 Total energy: -636.963087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.963087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.363087 (E_RNA) where: Base-Base interactions energy: -373.231 where: short stacking energy: -144.160 Base-Backbone interact. energy: 2.394 local terms energy: -163.526254 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -28.329 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1112.691576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.691576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.691576 (E_RNA) where: Base-Base interactions energy: -672.503 where: short stacking energy: -281.156 Base-Backbone interact. energy: -3.982 local terms energy: -292.206536 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -49.964 tors. eta vs tors. theta energy: -80.218 Dist. restrs. and SS energy: -144.000 (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: 184 Temperature: 0.950000 Total energy: -1084.919726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.919726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.519726 (E_RNA) where: Base-Base interactions energy: -669.092 where: short stacking energy: -286.308 Base-Backbone interact. energy: -2.240 local terms energy: -273.187064 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -81.788 Dist. restrs. and SS energy: -140.400 (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: 184 Temperature: 1.000000 Total energy: -1023.470681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.470681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.270681 (E_RNA) where: Base-Base interactions energy: -610.412 where: short stacking energy: -257.400 Base-Backbone interact. energy: -0.859 local terms energy: -269.999530 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -64.968 Dist. restrs. and SS energy: -142.200 (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: 184 Temperature: 1.050000 Total energy: -983.326402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.326402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.326401 (E_RNA) where: Base-Base interactions energy: -574.201 where: short stacking energy: -264.905 Base-Backbone interact. energy: 0.437 local terms energy: -265.562345 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -68.928 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -923.092105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.092105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.892105 (E_RNA) where: Base-Base interactions energy: -533.854 where: short stacking energy: -221.474 Base-Backbone interact. energy: 0.816 local terms energy: -247.854556 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -909.974211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.974211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.974211 (E_RNA) where: Base-Base interactions energy: -536.842 where: short stacking energy: -222.401 Base-Backbone interact. energy: -1.752 local terms energy: -227.380866 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: -144.000 (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: 184 Temperature: 1.200000 Total energy: -915.869240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.869240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.469240 (E_RNA) where: Base-Base interactions energy: -532.062 where: short stacking energy: -245.943 Base-Backbone interact. energy: 5.283 local terms energy: -248.690514 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -59.667 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -65.427 Dist. restrs. and SS energy: -140.400 (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: 184 Temperature: 1.250000 Total energy: -838.330986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.330986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.730986 (E_RNA) where: Base-Base interactions energy: -479.921 where: short stacking energy: -201.542 Base-Backbone interact. energy: -0.327 local terms energy: -219.483926 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: -138.600 (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: -822.697109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.697109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.297109 (E_RNA) where: Base-Base interactions energy: -480.390 where: short stacking energy: -193.166 Base-Backbone interact. energy: -1.358 local terms energy: -200.548681 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: -140.400 (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: 184 Temperature: 1.350000 Total energy: -654.781754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.781754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.581754 (E_RNA) where: Base-Base interactions energy: -361.729 where: short stacking energy: -147.369 Base-Backbone interact. energy: -2.500 local terms energy: -184.352967 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -18.449 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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1103.681003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.681003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.081003 (E_RNA) where: Base-Base interactions energy: -673.255 where: short stacking energy: -275.846 Base-Backbone interact. energy: -2.005 local terms energy: -289.821206 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -61.422 flat angles C4'-P-C4' energy: -61.267 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -76.755 Dist. restrs. and SS energy: -138.600 (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: 185 Temperature: 0.950000 Total energy: -1080.388366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.388366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.188366 (E_RNA) where: Base-Base interactions energy: -654.555 where: short stacking energy: -271.076 Base-Backbone interact. energy: -5.321 local terms energy: -278.311850 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -76.579 Dist. restrs. and SS energy: -142.200 (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: 185 Temperature: 1.000000 Total energy: -1014.682887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.682887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.682887 (E_RNA) where: Base-Base interactions energy: -598.738 where: short stacking energy: -267.081 Base-Backbone interact. energy: -3.125 local terms energy: -268.819304 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -44.497 tors. eta vs tors. theta energy: -70.560 Dist. restrs. and SS energy: -144.000 (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: 185 Temperature: 1.050000 Total energy: -987.681286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.681286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.681286 (E_RNA) where: Base-Base interactions energy: -556.703 where: short stacking energy: -251.453 Base-Backbone interact. energy: -0.264 local terms energy: -286.715055 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -66.006 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -70.505 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -934.809245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.809245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.809245 (E_RNA) where: Base-Base interactions energy: -545.377 where: short stacking energy: -235.902 Base-Backbone interact. energy: -0.346 local terms energy: -245.086133 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -56.063 Dist. restrs. and SS energy: -144.000 (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: 185 Temperature: 1.150000 Total energy: -952.733560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.733560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.333560 (E_RNA) where: Base-Base interactions energy: -562.398 where: short stacking energy: -240.332 Base-Backbone interact. energy: -1.504 local terms energy: -248.432396 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -72.258 Dist. restrs. and SS energy: -140.400 (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: 185 Temperature: 1.200000 Total energy: -895.961934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.961934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.561934 (E_RNA) where: Base-Base interactions energy: -543.596 where: short stacking energy: -214.888 Base-Backbone interact. energy: -0.501 local terms energy: -211.464421 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: -140.400 (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: 185 Temperature: 1.250000 Total energy: -835.780221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.780221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.580221 (E_RNA) where: Base-Base interactions energy: -481.769 where: short stacking energy: -196.961 Base-Backbone interact. energy: 1.074 local terms energy: -212.884616 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -58.100 Dist. restrs. and SS energy: -142.200 (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: 185 Temperature: 1.300000 Total energy: -786.696563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.696563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.296563 (E_RNA) where: Base-Base interactions energy: -443.951 where: short stacking energy: -181.772 Base-Backbone interact. energy: -0.638 local terms energy: -201.707791 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: -140.400 (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: 185 Temperature: 1.350000 Total energy: -696.294196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.294196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.094196 (E_RNA) where: Base-Base interactions energy: -388.835 where: short stacking energy: -185.386 Base-Backbone interact. energy: 0.851 local terms energy: -202.109826 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -44.717 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: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1093.269570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.269570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.869570 (E_RNA) where: Base-Base interactions energy: -652.709 where: short stacking energy: -280.516 Base-Backbone interact. energy: -2.167 local terms energy: -297.993942 where: bonds (distance) C4'-P energy: -54.937 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -63.228 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -79.885 Dist. restrs. and SS energy: -140.400 (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: 186 Temperature: 0.950000 Total energy: -1073.484220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.484220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.284220 (E_RNA) where: Base-Base interactions energy: -652.940 where: short stacking energy: -264.012 Base-Backbone interact. energy: -2.684 local terms energy: -275.660010 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -79.145 Dist. restrs. and SS energy: -142.200 (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: 186 Temperature: 1.000000 Total energy: -1038.563153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.563153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.163153 (E_RNA) where: Base-Base interactions energy: -609.462 where: short stacking energy: -273.926 Base-Backbone interact. energy: -1.507 local terms energy: -287.193821 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -62.765 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -76.699 Dist. restrs. and SS energy: -140.400 (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: 186 Temperature: 1.050000 Total energy: -945.529094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.529094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.329094 (E_RNA) where: Base-Base interactions energy: -544.517 where: short stacking energy: -235.746 Base-Backbone interact. energy: -0.673 local terms energy: -258.139686 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -61.604 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -934.598279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.598279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.598279 (E_RNA) where: Base-Base interactions energy: -519.741 where: short stacking energy: -251.048 Base-Backbone interact. energy: -0.326 local terms energy: -270.530965 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -63.940 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -68.715 Dist. restrs. and SS energy: -144.000 (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: 186 Temperature: 1.150000 Total energy: -910.052483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.052483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.052483 (E_RNA) where: Base-Base interactions energy: -517.096 where: short stacking energy: -233.736 Base-Backbone interact. energy: -1.539 local terms energy: -247.417358 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -57.513 Dist. restrs. and SS energy: -144.000 (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: 186 Temperature: 1.200000 Total energy: -906.517793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.517793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.117793 (E_RNA) where: Base-Base interactions energy: -519.485 where: short stacking energy: -226.931 Base-Backbone interact. energy: -2.334 local terms energy: -244.299272 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: -140.400 (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: 186 Temperature: 1.250000 Total energy: -837.097027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.097027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.897027 (E_RNA) where: Base-Base interactions energy: -470.189 where: short stacking energy: -195.503 Base-Backbone interact. energy: -0.235 local terms energy: -224.473405 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -58.855 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: -142.200 (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: 186 Temperature: 1.300000 Total energy: -818.869677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.869677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.869677 (E_RNA) where: Base-Base interactions energy: -471.114 where: short stacking energy: -197.404 Base-Backbone interact. energy: -2.523 local terms energy: -210.232777 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: -135.000 (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: 186 Temperature: 1.350000 Total energy: -648.769914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.769914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.569914 (E_RNA) where: Base-Base interactions energy: -357.159 where: short stacking energy: -154.594 Base-Backbone interact. energy: -2.220 local terms energy: -183.191448 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -28.177 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: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1085.880170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.880170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.680170 (E_RNA) where: Base-Base interactions energy: -647.184 where: short stacking energy: -263.754 Base-Backbone interact. energy: -1.819 local terms energy: -294.677310 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -61.466 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -74.677 Dist. restrs. and SS energy: -142.200 (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: 187 Temperature: 0.950000 Total energy: -1076.350928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.350928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.350928 (E_RNA) where: Base-Base interactions energy: -641.742 where: short stacking energy: -285.093 Base-Backbone interact. energy: -0.087 local terms energy: -290.522073 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -80.699 Dist. restrs. and SS energy: -144.000 (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: 187 Temperature: 1.000000 Total energy: -1033.929399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.929399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.929399 (E_RNA) where: Base-Base interactions energy: -610.471 where: short stacking energy: -266.771 Base-Backbone interact. energy: -1.626 local terms energy: -277.831697 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -62.374 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -76.360 Dist. restrs. and SS energy: -144.000 (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: 187 Temperature: 1.050000 Total energy: -955.516953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.516953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.316953 (E_RNA) where: Base-Base interactions energy: -554.505 where: short stacking energy: -253.053 Base-Backbone interact. energy: -0.049 local terms energy: -258.762484 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -65.704 Dist. restrs. and SS energy: -142.200 (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: 187 Temperature: 1.100000 Total energy: -940.440890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.440890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.840890 (E_RNA) where: Base-Base interactions energy: -541.511 where: short stacking energy: -241.836 Base-Backbone interact. energy: -1.627 local terms energy: -258.702543 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -63.390 Dist. restrs. and SS energy: -138.600 (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: 187 Temperature: 1.150000 Total energy: -907.733295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.733295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.133295 (E_RNA) where: Base-Base interactions energy: -531.733 where: short stacking energy: -236.401 Base-Backbone interact. energy: -1.026 local terms energy: -245.373800 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -62.699 Dist. restrs. and SS energy: -129.600 (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: 187 Temperature: 1.200000 Total energy: -898.232264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.232264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.032264 (E_RNA) where: Base-Base interactions energy: -511.116 where: short stacking energy: -238.625 Base-Backbone interact. energy: -1.289 local terms energy: -243.626410 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -58.403 Dist. restrs. and SS energy: -142.200 (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: 187 Temperature: 1.250000 Total energy: -870.661028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.661028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.061028 (E_RNA) where: Base-Base interactions energy: -498.144 where: short stacking energy: -213.473 Base-Backbone interact. energy: -2.571 local terms energy: -231.345962 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -57.250 Dist. restrs. and SS energy: -138.600 (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: 187 Temperature: 1.300000 Total energy: -817.571505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.571505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.371505 (E_RNA) where: Base-Base interactions energy: -467.091 where: short stacking energy: -191.881 Base-Backbone interact. energy: -1.254 local terms energy: -207.026102 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -56.552 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: -142.200 (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: 187 Temperature: 1.350000 Total energy: -681.811526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.811526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.011526 (E_RNA) where: Base-Base interactions energy: -354.010 where: short stacking energy: -142.395 Base-Backbone interact. energy: -1.487 local terms energy: -207.515186 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -35.115 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: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1087.330039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.330039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.130039 (E_RNA) where: Base-Base interactions energy: -644.692 where: short stacking energy: -274.661 Base-Backbone interact. energy: -1.481 local terms energy: -298.957385 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -56.219 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -46.899 tors. eta vs tors. theta energy: -81.780 Dist. restrs. and SS energy: -142.200 (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: 188 Temperature: 0.950000 Total energy: -1058.275009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.275009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.275009 (E_RNA) where: Base-Base interactions energy: -634.136 where: short stacking energy: -267.578 Base-Backbone interact. energy: -3.589 local terms energy: -276.549581 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -73.641 Dist. restrs. and SS energy: -144.000 (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: 188 Temperature: 1.000000 Total energy: -1023.781233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.781233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.781233 (E_RNA) where: Base-Base interactions energy: -606.071 where: short stacking energy: -275.384 Base-Backbone interact. energy: -0.753 local terms energy: -272.957629 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -73.608 Dist. restrs. and SS energy: -144.000 (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: 188 Temperature: 1.050000 Total energy: -976.541698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.541698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.341698 (E_RNA) where: Base-Base interactions energy: -560.873 where: short stacking energy: -254.106 Base-Backbone interact. energy: -0.490 local terms energy: -272.978709 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -69.336 Dist. restrs. and SS energy: -142.200 (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: 188 Temperature: 1.100000 Total energy: -948.380480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.380480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.380480 (E_RNA) where: Base-Base interactions energy: -538.608 where: short stacking energy: -228.898 Base-Backbone interact. energy: -2.397 local terms energy: -263.375662 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -64.800 Dist. restrs. and SS energy: -144.000 (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: 188 Temperature: 1.150000 Total energy: -898.020486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.020486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.620486 (E_RNA) where: Base-Base interactions energy: -515.905 where: short stacking energy: -219.591 Base-Backbone interact. energy: -2.631 local terms energy: -239.084441 where: bonds (distance) C4'-P energy: -56.616 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: -140.400 (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: 188 Temperature: 1.200000 Total energy: -875.078243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.078243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.678243 (E_RNA) where: Base-Base interactions energy: -509.153 where: short stacking energy: -202.550 Base-Backbone interact. energy: 0.095 local terms energy: -225.619955 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: -140.400 (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: 188 Temperature: 1.250000 Total energy: -853.159911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.159911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.759911 (E_RNA) where: Base-Base interactions energy: -499.192 where: short stacking energy: -206.160 Base-Backbone interact. energy: -1.891 local terms energy: -211.677375 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: -140.400 (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: 188 Temperature: 1.300000 Total energy: -812.216581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.216581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.816581 (E_RNA) where: Base-Base interactions energy: -473.014 where: short stacking energy: -183.674 Base-Backbone interact. energy: -0.856 local terms energy: -197.946369 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: -140.400 (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: 188 Temperature: 1.350000 Total energy: -675.093938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.093938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.293938 (E_RNA) where: Base-Base interactions energy: -371.592 where: short stacking energy: -154.874 Base-Backbone interact. energy: -1.588 local terms energy: -192.113895 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -18.547 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: 189 Temperature: 0.900000 Total energy: -1103.993628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.993628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.993628 (E_RNA) where: Base-Base interactions energy: -666.530 where: short stacking energy: -267.503 Base-Backbone interact. energy: -1.820 local terms energy: -291.642828 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -61.538 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -78.711 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1042.316918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.316918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.116918 (E_RNA) where: Base-Base interactions energy: -606.404 where: short stacking energy: -286.815 Base-Backbone interact. energy: -2.297 local terms energy: -291.416257 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -80.171 Dist. restrs. and SS energy: -142.200 (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: 189 Temperature: 1.000000 Total energy: -1036.731824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.731824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.731824 (E_RNA) where: Base-Base interactions energy: -616.941 where: short stacking energy: -256.396 Base-Backbone interact. energy: -0.781 local terms energy: -275.009764 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -77.383 Dist. restrs. and SS energy: -144.000 (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: 189 Temperature: 1.050000 Total energy: -984.423381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.423381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.423381 (E_RNA) where: Base-Base interactions energy: -580.528 where: short stacking energy: -264.168 Base-Backbone interact. energy: -1.340 local terms energy: -258.554728 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -73.286 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -963.034818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.034818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.034818 (E_RNA) where: Base-Base interactions energy: -569.228 where: short stacking energy: -269.777 Base-Backbone interact. energy: -1.068 local terms energy: -248.739355 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -76.946 Dist. restrs. and SS energy: -144.000 (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: 189 Temperature: 1.150000 Total energy: -903.025623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.025623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.625623 (E_RNA) where: Base-Base interactions energy: -536.551 where: short stacking energy: -226.223 Base-Backbone interact. energy: -2.061 local terms energy: -224.013677 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: -140.400 (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: 189 Temperature: 1.200000 Total energy: -894.116184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.116184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.116184 (E_RNA) where: Base-Base interactions energy: -509.804 where: short stacking energy: -210.088 Base-Backbone interact. energy: -0.610 local terms energy: -239.702168 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: -144.000 (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: 189 Temperature: 1.250000 Total energy: -845.245549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.245549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.645549 (E_RNA) where: Base-Base interactions energy: -491.718 where: short stacking energy: -188.961 Base-Backbone interact. energy: 2.287 local terms energy: -217.214334 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: -138.600 (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: 189 Temperature: 1.300000 Total energy: -824.431981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.431981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.431981 (E_RNA) where: Base-Base interactions energy: -459.743 where: short stacking energy: -190.568 Base-Backbone interact. energy: -0.822 local terms energy: -219.867421 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: -144.000 (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: 189 Temperature: 1.350000 Total energy: -696.028487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.028487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.628487 (E_RNA) where: Base-Base interactions energy: -383.844 where: short stacking energy: -161.483 Base-Backbone interact. energy: -1.724 local terms energy: -206.060213 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -39.425 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: 190 Temperature: 0.900000 Total energy: -1103.300640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.300640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.300640 (E_RNA) where: Base-Base interactions energy: -663.547 where: short stacking energy: -283.933 Base-Backbone interact. energy: -2.411 local terms energy: -293.343034 where: bonds (distance) C4'-P energy: -56.544 bonds (distance) P-C4' energy: -59.592 flat angles C4'-P-C4' energy: -62.416 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -78.785 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1051.092761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.092761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.092761 (E_RNA) where: Base-Base interactions energy: -635.464 where: short stacking energy: -278.306 Base-Backbone interact. energy: 0.956 local terms energy: -272.584710 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -72.561 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1023.659604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.659604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.459604 (E_RNA) where: Base-Base interactions energy: -624.457 where: short stacking energy: -269.666 Base-Backbone interact. energy: -2.755 local terms energy: -254.247083 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -71.563 Dist. restrs. and SS energy: -142.200 (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: 190 Temperature: 1.050000 Total energy: -979.869719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.869719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.469719 (E_RNA) where: Base-Base interactions energy: -584.782 where: short stacking energy: -247.668 Base-Backbone interact. energy: -2.607 local terms energy: -252.080261 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -65.102 Dist. restrs. and SS energy: -140.400 (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: 190 Temperature: 1.100000 Total energy: -929.540861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.540861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.340861 (E_RNA) where: Base-Base interactions energy: -545.692 where: short stacking energy: -244.328 Base-Backbone interact. energy: -2.428 local terms energy: -239.220591 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -927.739872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.739872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.539872 (E_RNA) where: Base-Base interactions energy: -530.383 where: short stacking energy: -233.530 Base-Backbone interact. energy: -1.038 local terms energy: -254.118843 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: -142.200 (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: 190 Temperature: 1.200000 Total energy: -863.691446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.691446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.491446 (E_RNA) where: Base-Base interactions energy: -485.782 where: short stacking energy: -202.782 Base-Backbone interact. energy: -0.048 local terms energy: -235.661267 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -56.003 Dist. restrs. and SS energy: -142.200 (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: 190 Temperature: 1.250000 Total energy: -847.241453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.241453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.041453 (E_RNA) where: Base-Base interactions energy: -488.266 where: short stacking energy: -203.036 Base-Backbone interact. energy: -0.745 local terms energy: -216.030428 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -854.246116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.246116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.046116 (E_RNA) where: Base-Base interactions energy: -498.350 where: short stacking energy: -215.860 Base-Backbone interact. energy: 1.665 local terms energy: -215.361821 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: -142.200 (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: 190 Temperature: 1.350000 Total energy: -664.122979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.122979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.922979 (E_RNA) where: Base-Base interactions energy: -367.606 where: short stacking energy: -151.060 Base-Backbone interact. energy: -1.654 local terms energy: -188.663540 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -23.112 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: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1102.901521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.901521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.901521 (E_RNA) where: Base-Base interactions energy: -668.229 where: short stacking energy: -268.077 Base-Backbone interact. energy: -2.510 local terms energy: -288.162825 where: bonds (distance) C4'-P energy: -52.553 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -73.128 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1062.247808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.247808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.047808 (E_RNA) where: Base-Base interactions energy: -633.762 where: short stacking energy: -272.992 Base-Backbone interact. energy: 3.649 local terms energy: -289.934688 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -72.068 Dist. restrs. and SS energy: -142.200 (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: 191 Temperature: 1.000000 Total energy: -1033.337045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.337045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.337045 (E_RNA) where: Base-Base interactions energy: -606.116 where: short stacking energy: -254.668 Base-Backbone interact. energy: -2.386 local terms energy: -280.834978 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -74.453 Dist. restrs. and SS energy: -144.000 (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: 191 Temperature: 1.050000 Total energy: -980.826108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.826108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.626108 (E_RNA) where: Base-Base interactions energy: -584.470 where: short stacking energy: -257.032 Base-Backbone interact. energy: 0.505 local terms energy: -254.661448 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -68.818 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -945.321255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.321255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.721255 (E_RNA) where: Base-Base interactions energy: -561.122 where: short stacking energy: -248.835 Base-Backbone interact. energy: -0.814 local terms energy: -244.784830 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -63.348 Dist. restrs. and SS energy: -138.600 (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: 191 Temperature: 1.150000 Total energy: -917.267067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.267067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.267067 (E_RNA) where: Base-Base interactions energy: -530.876 where: short stacking energy: -219.921 Base-Backbone interact. energy: 0.297 local terms energy: -242.687859 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -60.470 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -55.816 Dist. restrs. and SS energy: -144.000 (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: 191 Temperature: 1.200000 Total energy: -863.298452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.298452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.098452 (E_RNA) where: Base-Base interactions energy: -480.904 where: short stacking energy: -203.881 Base-Backbone interact. energy: -0.773 local terms energy: -239.421809 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: -142.200 (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: 191 Temperature: 1.250000 Total energy: -811.771701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.771701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.371701 (E_RNA) where: Base-Base interactions energy: -457.475 where: short stacking energy: -187.471 Base-Backbone interact. energy: -1.071 local terms energy: -212.826466 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: -140.400 (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: 191 Temperature: 1.300000 Total energy: -779.539407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.539407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.339407 (E_RNA) where: Base-Base interactions energy: -439.714 where: short stacking energy: -169.576 Base-Backbone interact. energy: 3.861 local terms energy: -201.486338 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: -142.200 (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: 191 Temperature: 1.350000 Total energy: -690.537077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.537077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.737077 (E_RNA) where: Base-Base interactions energy: -391.087 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.871 local terms energy: -179.778591 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: -118.800 (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: 192 Temperature: 0.900000 Total energy: -1103.346523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.346523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.346523 (E_RNA) where: Base-Base interactions energy: -667.939 where: short stacking energy: -281.802 Base-Backbone interact. energy: -2.167 local terms energy: -289.240551 where: bonds (distance) C4'-P energy: -55.907 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -82.800 Dist. restrs. and SS energy: -144.000 (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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1045.481525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.481525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.481525 (E_RNA) where: Base-Base interactions energy: -611.699 where: short stacking energy: -276.741 Base-Backbone interact. energy: 0.377 local terms energy: -290.160133 where: bonds (distance) C4'-P energy: -57.755 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -60.137 flat angles P-C4'-P energy: -45.835 tors. eta vs tors. theta energy: -71.575 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1060.815072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.815072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.215072 (E_RNA) where: Base-Base interactions energy: -634.770 where: short stacking energy: -286.683 Base-Backbone interact. energy: -3.325 local terms energy: -284.119710 where: bonds (distance) C4'-P energy: -55.534 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -59.385 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -79.986 Dist. restrs. and SS energy: -138.600 (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: 192 Temperature: 1.050000 Total energy: -985.382668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.382668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.182668 (E_RNA) where: Base-Base interactions energy: -584.836 where: short stacking energy: -247.912 Base-Backbone interact. energy: -1.014 local terms energy: -257.331938 where: bonds (distance) C4'-P energy: -57.754 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -60.058 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -914.189470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.189470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.789470 (E_RNA) where: Base-Base interactions energy: -526.865 where: short stacking energy: -234.937 Base-Backbone interact. energy: -0.719 local terms energy: -246.205938 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -63.620 Dist. restrs. and SS energy: -140.400 (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: 192 Temperature: 1.150000 Total energy: -923.593551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.593551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.193551 (E_RNA) where: Base-Base interactions energy: -533.690 where: short stacking energy: -226.475 Base-Backbone interact. energy: -2.605 local terms energy: -246.898299 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -61.381 Dist. restrs. and SS energy: -140.400 (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: 192 Temperature: 1.200000 Total energy: -869.933383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.933383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.733383 (E_RNA) where: Base-Base interactions energy: -488.805 where: short stacking energy: -208.854 Base-Backbone interact. energy: -0.633 local terms energy: -238.295336 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: -142.200 (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: 192 Temperature: 1.250000 Total energy: -888.469506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.469506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.869506 (E_RNA) where: Base-Base interactions energy: -518.603 where: short stacking energy: -221.218 Base-Backbone interact. energy: -0.665 local terms energy: -230.601577 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -62.537 Dist. restrs. and SS energy: -138.600 (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: 192 Temperature: 1.300000 Total energy: -787.972392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.972392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.772392 (E_RNA) where: Base-Base interactions energy: -447.097 where: short stacking energy: -181.451 Base-Backbone interact. energy: 5.251 local terms energy: -203.926892 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: -142.200 (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: 192 Temperature: 1.350000 Total energy: -653.610129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.610129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.410129 (E_RNA) where: Base-Base interactions energy: -353.077 where: short stacking energy: -156.315 Base-Backbone interact. energy: -1.229 local terms energy: -193.104706 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -60.621 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -24.328 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: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1081.709186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.709186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.509186 (E_RNA) where: Base-Base interactions energy: -642.014 where: short stacking energy: -276.257 Base-Backbone interact. energy: -0.690 local terms energy: -296.805387 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -63.654 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -82.485 Dist. restrs. and SS energy: -142.200 (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: 193 Temperature: 0.950000 Total energy: -1077.039263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.039263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.039263 (E_RNA) where: Base-Base interactions energy: -650.072 where: short stacking energy: -281.098 Base-Backbone interact. energy: -1.937 local terms energy: -281.030303 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -85.390 Dist. restrs. and SS energy: -144.000 (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: 193 Temperature: 1.000000 Total energy: -1015.075496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.075496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.875496 (E_RNA) where: Base-Base interactions energy: -602.061 where: short stacking energy: -262.192 Base-Backbone interact. energy: -2.871 local terms energy: -267.943243 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -66.920 Dist. restrs. and SS energy: -142.200 (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: 193 Temperature: 1.050000 Total energy: -939.730558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.730558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.730558 (E_RNA) where: Base-Base interactions energy: -536.364 where: short stacking energy: -231.756 Base-Backbone interact. energy: -0.616 local terms energy: -258.750726 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -66.584 Dist. restrs. and SS energy: -144.000 (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: 193 Temperature: 1.100000 Total energy: -1005.259900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.259900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.059900 (E_RNA) where: Base-Base interactions energy: -601.104 where: short stacking energy: -271.536 Base-Backbone interact. energy: -0.487 local terms energy: -261.468185 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -76.639 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -906.121734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.121734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.121734 (E_RNA) where: Base-Base interactions energy: -536.502 where: short stacking energy: -228.388 Base-Backbone interact. energy: 2.386 local terms energy: -228.006293 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: -144.000 (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: 193 Temperature: 1.200000 Total energy: -861.612563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.612563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.812563 (E_RNA) where: Base-Base interactions energy: -501.794 where: short stacking energy: -214.808 Base-Backbone interact. energy: 1.628 local terms energy: -224.646835 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: -136.800 (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: 193 Temperature: 1.250000 Total energy: -855.005199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.005199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.405199 (E_RNA) where: Base-Base interactions energy: -489.854 where: short stacking energy: -209.210 Base-Backbone interact. energy: 0.066 local terms energy: -226.617452 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: -138.600 (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: 193 Temperature: 1.300000 Total energy: -826.542149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.542149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.942149 (E_RNA) where: Base-Base interactions energy: -466.397 where: short stacking energy: -177.252 Base-Backbone interact. energy: -0.149 local terms energy: -221.396023 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -58.398 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: -138.600 (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: 193 Temperature: 1.350000 Total energy: -662.774283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.774283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.574283 (E_RNA) where: Base-Base interactions energy: -377.884 where: short stacking energy: -157.690 Base-Backbone interact. energy: 1.458 local terms energy: -180.148160 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -29.393 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: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1060.771196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.771196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.571196 (E_RNA) where: Base-Base interactions energy: -624.163 where: short stacking energy: -271.414 Base-Backbone interact. energy: -2.612 local terms energy: -291.796102 where: bonds (distance) C4'-P energy: -59.971 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -75.912 Dist. restrs. and SS energy: -142.200 (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: 194 Temperature: 0.950000 Total energy: -1077.958826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.958826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.958826 (E_RNA) where: Base-Base interactions energy: -627.166 where: short stacking energy: -259.662 Base-Backbone interact. energy: -1.415 local terms energy: -305.378276 where: bonds (distance) C4'-P energy: -59.631 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -64.230 flat angles P-C4'-P energy: -47.780 tors. eta vs tors. theta energy: -76.912 Dist. restrs. and SS energy: -144.000 (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: 194 Temperature: 1.000000 Total energy: -981.894586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.894586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.894586 (E_RNA) where: Base-Base interactions energy: -566.385 where: short stacking energy: -264.792 Base-Backbone interact. energy: -0.575 local terms energy: -270.935272 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -58.709 flat angles C4'-P-C4' energy: -62.066 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -67.761 Dist. restrs. and SS energy: -144.000 (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: 194 Temperature: 1.050000 Total energy: -1008.088159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.088159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.088159 (E_RNA) where: Base-Base interactions energy: -598.508 where: short stacking energy: -270.858 Base-Backbone interact. energy: -1.535 local terms energy: -264.045164 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -72.942 Dist. restrs. and SS energy: -144.000 (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: 194 Temperature: 1.100000 Total energy: -970.072737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.072737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.472737 (E_RNA) where: Base-Base interactions energy: -561.910 where: short stacking energy: -251.125 Base-Backbone interact. energy: -0.972 local terms energy: -268.590637 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -70.889 Dist. restrs. and SS energy: -138.600 (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: 194 Temperature: 1.150000 Total energy: -925.629850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.629850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.629850 (E_RNA) where: Base-Base interactions energy: -530.951 where: short stacking energy: -228.233 Base-Backbone interact. energy: 4.279 local terms energy: -254.957596 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -53.904 Dist. restrs. and SS energy: -144.000 (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: 194 Temperature: 1.200000 Total energy: -864.927293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.927293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.727293 (E_RNA) where: Base-Base interactions energy: -498.535 where: short stacking energy: -213.549 Base-Backbone interact. energy: -1.351 local terms energy: -222.841094 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: -142.200 (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: 194 Temperature: 1.250000 Total energy: -885.480067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.480067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.480067 (E_RNA) where: Base-Base interactions energy: -505.057 where: short stacking energy: -213.411 Base-Backbone interact. energy: -3.793 local terms energy: -232.630164 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: -144.000 (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: 194 Temperature: 1.300000 Total energy: -822.062589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.062589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.862589 (E_RNA) where: Base-Base interactions energy: -459.424 where: short stacking energy: -178.694 Base-Backbone interact. energy: 1.160 local terms energy: -221.598391 where: bonds (distance) C4'-P energy: -58.027 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: -142.200 (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: 194 Temperature: 1.350000 Total energy: -674.479592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.479592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.279592 (E_RNA) where: Base-Base interactions energy: -381.164 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.250 local terms energy: -177.865630 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -26.274 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: 195 Temperature: 0.900000 Total energy: -1106.129643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.129643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.129643 (E_RNA) where: Base-Base interactions energy: -663.970 where: short stacking energy: -286.429 Base-Backbone interact. energy: 0.587 local terms energy: -298.746761 where: bonds (distance) C4'-P energy: -59.334 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -64.851 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -77.150 Dist. restrs. and SS energy: -144.000 (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: 195 Temperature: 0.950000 Total energy: -1091.432543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.432543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.432543 (E_RNA) where: Base-Base interactions energy: -634.460 where: short stacking energy: -266.319 Base-Backbone interact. energy: -2.488 local terms energy: -310.484144 where: bonds (distance) C4'-P energy: -62.250 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -61.431 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -85.456 Dist. restrs. and SS energy: -144.000 (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: 195 Temperature: 1.000000 Total energy: -1003.201171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.201171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.201171 (E_RNA) where: Base-Base interactions energy: -578.514 where: short stacking energy: -271.805 Base-Backbone interact. energy: 0.814 local terms energy: -281.501381 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -75.389 Dist. restrs. and SS energy: -144.000 (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: 195 Temperature: 1.050000 Total energy: -974.480852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.480852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.280852 (E_RNA) where: Base-Base interactions energy: -574.445 where: short stacking energy: -254.440 Base-Backbone interact. energy: -1.481 local terms energy: -256.354825 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -64.155 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -971.085963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.085963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.085963 (E_RNA) where: Base-Base interactions energy: -573.075 where: short stacking energy: -256.604 Base-Backbone interact. energy: -0.372 local terms energy: -253.639161 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -64.276 Dist. restrs. and SS energy: -144.000 (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: 195 Temperature: 1.150000 Total energy: -904.343561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.343561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.943561 (E_RNA) where: Base-Base interactions energy: -527.301 where: short stacking energy: -236.164 Base-Backbone interact. energy: -0.302 local terms energy: -236.340053 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -63.498 Dist. restrs. and SS energy: -140.400 (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: 195 Temperature: 1.200000 Total energy: -912.727735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.727735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.727735 (E_RNA) where: Base-Base interactions energy: -534.897 where: short stacking energy: -237.732 Base-Backbone interact. energy: -0.954 local terms energy: -232.876900 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -59.380 Dist. restrs. and SS energy: -144.000 (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: 195 Temperature: 1.250000 Total energy: -874.299360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.299360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.699360 (E_RNA) where: Base-Base interactions energy: -509.173 where: short stacking energy: -218.225 Base-Backbone interact. energy: -1.167 local terms energy: -225.359290 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -55.479 Dist. restrs. and SS energy: -138.600 (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: 195 Temperature: 1.300000 Total energy: -805.265937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.265937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.865937 (E_RNA) where: Base-Base interactions energy: -457.183 where: short stacking energy: -181.030 Base-Backbone interact. energy: 2.424 local terms energy: -210.107007 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: -140.400 (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: 195 Temperature: 1.350000 Total energy: -656.624959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.624959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.624959 (E_RNA) where: Base-Base interactions energy: -370.603 where: short stacking energy: -174.585 Base-Backbone interact. energy: 0.835 local terms energy: -178.857334 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -31.230 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: 196 Temperature: 0.900000 Total energy: -1101.622007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.622007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.622007 (E_RNA) where: Base-Base interactions energy: -658.539 where: short stacking energy: -287.731 Base-Backbone interact. energy: -3.568 local terms energy: -295.514980 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -61.447 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -82.696 Dist. restrs. and SS energy: -144.000 (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: 196 Temperature: 0.950000 Total energy: -1079.205533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.205533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.205533 (E_RNA) where: Base-Base interactions energy: -652.477 where: short stacking energy: -288.742 Base-Backbone interact. energy: -1.841 local terms energy: -280.887701 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -51.981 flat angles C4'-P-C4' energy: -64.172 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -77.230 Dist. restrs. and SS energy: -144.000 (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: 196 Temperature: 1.000000 Total energy: -1024.904366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.904366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.904366 (E_RNA) where: Base-Base interactions energy: -597.896 where: short stacking energy: -263.937 Base-Backbone interact. energy: -2.439 local terms energy: -280.568839 where: bonds (distance) C4'-P energy: -54.458 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -71.078 Dist. restrs. and SS energy: -144.000 (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: 196 Temperature: 1.050000 Total energy: -968.441078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.441078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.441078 (E_RNA) where: Base-Base interactions energy: -567.942 where: short stacking energy: -260.011 Base-Backbone interact. energy: 0.765 local terms energy: -257.263878 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -71.864 Dist. restrs. and SS energy: -144.000 (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: 196 Temperature: 1.100000 Total energy: -950.965445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.965445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.965445 (E_RNA) where: Base-Base interactions energy: -561.316 where: short stacking energy: -244.307 Base-Backbone interact. energy: -2.079 local terms energy: -243.570624 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -56.124 Dist. restrs. and SS energy: -144.000 (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: 196 Temperature: 1.150000 Total energy: -906.937541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.937541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.937541 (E_RNA) where: Base-Base interactions energy: -526.295 where: short stacking energy: -220.109 Base-Backbone interact. energy: -0.342 local terms energy: -236.300324 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -60.972 Dist. restrs. and SS energy: -144.000 (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: 196 Temperature: 1.200000 Total energy: -884.467645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.467645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.067645 (E_RNA) where: Base-Base interactions energy: -514.413 where: short stacking energy: -223.251 Base-Backbone interact. energy: 4.313 local terms energy: -233.967965 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: -140.400 (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: 196 Temperature: 1.250000 Total energy: -848.027892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.027892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.627892 (E_RNA) where: Base-Base interactions energy: -505.782 where: short stacking energy: -196.024 Base-Backbone interact. energy: 0.754 local terms energy: -202.599401 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: -140.400 (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: 196 Temperature: 1.300000 Total energy: -794.660105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.660105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.660105 (E_RNA) where: Base-Base interactions energy: -456.329 where: short stacking energy: -189.053 Base-Backbone interact. energy: -1.133 local terms energy: -202.197769 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: -135.000 (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: 196 Temperature: 1.350000 Total energy: -650.870174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.870174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.470174 (E_RNA) where: Base-Base interactions energy: -356.547 where: short stacking energy: -142.203 Base-Backbone interact. energy: -2.420 local terms energy: -187.503605 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -27.591 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: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1101.129813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.129813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.729813 (E_RNA) where: Base-Base interactions energy: -660.737 where: short stacking energy: -286.643 Base-Backbone interact. energy: -0.674 local terms energy: -299.318601 where: bonds (distance) C4'-P energy: -62.300 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -59.218 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -87.106 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1018.939373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.939373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.939373 (E_RNA) where: Base-Base interactions energy: -591.399 where: short stacking energy: -265.122 Base-Backbone interact. energy: -1.993 local terms energy: -281.547874 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -63.481 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -76.676 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1067.177690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.177690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.177690 (E_RNA) where: Base-Base interactions energy: -642.338 where: short stacking energy: -275.027 Base-Backbone interact. energy: -4.257 local terms energy: -276.582379 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -78.559 Dist. restrs. and SS energy: -144.000 (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: 197 Temperature: 1.050000 Total energy: -991.393740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.393740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.993740 (E_RNA) where: Base-Base interactions energy: -603.863 where: short stacking energy: -245.230 Base-Backbone interact. energy: -1.345 local terms energy: -245.785763 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: -140.400 (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: 197 Temperature: 1.100000 Total energy: -937.724320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.724320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.324320 (E_RNA) where: Base-Base interactions energy: -550.317 where: short stacking energy: -255.700 Base-Backbone interact. energy: -1.301 local terms energy: -245.706343 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -68.031 Dist. restrs. and SS energy: -140.400 (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: 197 Temperature: 1.150000 Total energy: -917.585439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.585439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.185439 (E_RNA) where: Base-Base interactions energy: -521.079 where: short stacking energy: -228.681 Base-Backbone interact. energy: -1.290 local terms energy: -254.816555 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -60.000 Dist. restrs. and SS energy: -140.400 (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: 197 Temperature: 1.200000 Total energy: -886.898087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.898087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.698087 (E_RNA) where: Base-Base interactions energy: -519.284 where: short stacking energy: -205.114 Base-Backbone interact. energy: -1.643 local terms energy: -223.770514 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -54.973 Dist. restrs. and SS energy: -142.200 (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: 197 Temperature: 1.250000 Total energy: -850.379332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.379332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.379332 (E_RNA) where: Base-Base interactions energy: -473.720 where: short stacking energy: -205.377 Base-Backbone interact. energy: 1.367 local terms energy: -234.026542 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: -144.000 (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: 197 Temperature: 1.300000 Total energy: -826.324231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.324231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.724231 (E_RNA) where: Base-Base interactions energy: -479.255 where: short stacking energy: -208.106 Base-Backbone interact. energy: 3.418 local terms energy: -211.887334 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: -138.600 (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: 197 Temperature: 1.350000 Total energy: -676.192450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.192450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.992450 (E_RNA) where: Base-Base interactions energy: -384.555 where: short stacking energy: -151.242 Base-Backbone interact. energy: -2.001 local terms energy: -183.436027 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -20.489 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: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1100.465740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.465740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.465740 (E_RNA) where: Base-Base interactions energy: -666.093 where: short stacking energy: -282.259 Base-Backbone interact. energy: -1.740 local terms energy: -288.632221 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -83.464 Dist. restrs. and SS energy: -144.000 (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: 198 Temperature: 0.950000 Total energy: -1020.375298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.375298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.175298 (E_RNA) where: Base-Base interactions energy: -598.306 where: short stacking energy: -273.607 Base-Backbone interact. energy: -1.368 local terms energy: -278.501150 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -59.654 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -76.816 Dist. restrs. and SS energy: -142.200 (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: 198 Temperature: 1.000000 Total energy: -1014.198089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.198089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.998089 (E_RNA) where: Base-Base interactions energy: -597.750 where: short stacking energy: -257.968 Base-Backbone interact. energy: -0.731 local terms energy: -273.517365 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -70.132 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1018.198856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.198856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.998856 (E_RNA) where: Base-Base interactions energy: -599.671 where: short stacking energy: -267.803 Base-Backbone interact. energy: -0.089 local terms energy: -276.238908 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -79.757 Dist. restrs. and SS energy: -142.200 (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: 198 Temperature: 1.100000 Total energy: -970.305792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.305792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.305792 (E_RNA) where: Base-Base interactions energy: -557.209 where: short stacking energy: -246.347 Base-Backbone interact. energy: -0.400 local terms energy: -268.696683 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: -144.000 (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: 198 Temperature: 1.150000 Total energy: -901.973409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.973409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.773409 (E_RNA) where: Base-Base interactions energy: -521.101 where: short stacking energy: -226.736 Base-Backbone interact. energy: -0.331 local terms energy: -238.341643 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: -142.200 (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: 198 Temperature: 1.200000 Total energy: -884.569941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.569941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.369941 (E_RNA) where: Base-Base interactions energy: -503.225 where: short stacking energy: -211.503 Base-Backbone interact. energy: -0.798 local terms energy: -238.347053 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: -142.200 (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: 198 Temperature: 1.250000 Total energy: -850.336690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.336690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.736690 (E_RNA) where: Base-Base interactions energy: -481.886 where: short stacking energy: -197.907 Base-Backbone interact. energy: 1.960 local terms energy: -231.810309 where: bonds (distance) C4'-P energy: -56.279 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: -138.600 (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: 198 Temperature: 1.300000 Total energy: -829.859431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.859431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.459431 (E_RNA) where: Base-Base interactions energy: -470.230 where: short stacking energy: -196.113 Base-Backbone interact. energy: -0.886 local terms energy: -218.343752 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: -140.400 (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: 198 Temperature: 1.350000 Total energy: -679.280645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.280645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.880645 (E_RNA) where: Base-Base interactions energy: -379.214 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.627 local terms energy: -195.039675 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -33.180 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1112.962019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.962019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.762019 (E_RNA) where: Base-Base interactions energy: -671.276 where: short stacking energy: -281.411 Base-Backbone interact. energy: -2.441 local terms energy: -297.045033 where: bonds (distance) C4'-P energy: -55.693 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -66.659 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -80.141 Dist. restrs. and SS energy: -142.200 (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: 199 Temperature: 0.950000 Total energy: -1025.690918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.690918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.490918 (E_RNA) where: Base-Base interactions energy: -605.617 where: short stacking energy: -269.711 Base-Backbone interact. energy: -0.302 local terms energy: -277.571771 where: bonds (distance) C4'-P energy: -58.792 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1001.409190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.409190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.209190 (E_RNA) where: Base-Base interactions energy: -597.576 where: short stacking energy: -266.105 Base-Backbone interact. energy: -2.904 local terms energy: -258.728399 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -57.975 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1009.745938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.745938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.745938 (E_RNA) where: Base-Base interactions energy: -616.483 where: short stacking energy: -263.192 Base-Backbone interact. energy: -1.178 local terms energy: -248.084813 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: -144.000 (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: 199 Temperature: 1.100000 Total energy: -934.269705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.269705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.269705 (E_RNA) where: Base-Base interactions energy: -528.870 where: short stacking energy: -224.362 Base-Backbone interact. energy: -1.589 local terms energy: -259.810769 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: -144.000 (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: 199 Temperature: 1.150000 Total energy: -896.794661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.794661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.794661 (E_RNA) where: Base-Base interactions energy: -523.923 where: short stacking energy: -240.318 Base-Backbone interact. energy: -1.065 local terms energy: -227.806846 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -60.857 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -61.185 Dist. restrs. and SS energy: -144.000 (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: 199 Temperature: 1.200000 Total energy: -859.371721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.371721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.971721 (E_RNA) where: Base-Base interactions energy: -494.808 where: short stacking energy: -203.444 Base-Backbone interact. energy: 0.132 local terms energy: -224.295847 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: -140.400 (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: 199 Temperature: 1.250000 Total energy: -834.704317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.704317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.304317 (E_RNA) where: Base-Base interactions energy: -480.574 where: short stacking energy: -197.696 Base-Backbone interact. energy: -1.876 local terms energy: -211.854798 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: -140.400 (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: -818.735029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.735029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.735029 (E_RNA) where: Base-Base interactions energy: -473.239 where: short stacking energy: -197.309 Base-Backbone interact. energy: 0.919 local terms energy: -202.415595 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: -144.000 (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: 199 Temperature: 1.350000 Total energy: -648.751970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.751970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.751970 (E_RNA) where: Base-Base interactions energy: -358.653 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.327 local terms energy: -181.772450 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -31.284 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: 200 Temperature: 0.900000 Total energy: -1100.495618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.495618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.295618 (E_RNA) where: Base-Base interactions energy: -656.192 where: short stacking energy: -288.379 Base-Backbone interact. energy: -3.726 local terms energy: -298.376726 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -65.000 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -83.851 Dist. restrs. and SS energy: -142.200 (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: 200 Temperature: 0.950000 Total energy: -1020.381736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.381736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.981736 (E_RNA) where: Base-Base interactions energy: -609.648 where: short stacking energy: -255.904 Base-Backbone interact. energy: 0.347 local terms energy: -270.680968 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -66.397 Dist. restrs. and SS energy: -140.400 (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: 200 Temperature: 1.000000 Total energy: -1034.414846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.414846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.414846 (E_RNA) where: Base-Base interactions energy: -607.077 where: short stacking energy: -269.978 Base-Backbone interact. energy: -1.796 local terms energy: -281.541778 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -58.758 flat angles C4'-P-C4' energy: -65.896 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -73.918 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1024.959391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.959391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.759391 (E_RNA) where: Base-Base interactions energy: -613.219 where: short stacking energy: -262.829 Base-Backbone interact. energy: -0.063 local terms energy: -269.477775 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -76.667 Dist. restrs. and SS energy: -142.200 (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: 200 Temperature: 1.100000 Total energy: -932.223939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.223939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.023939 (E_RNA) where: Base-Base interactions energy: -547.042 where: short stacking energy: -237.216 Base-Backbone interact. energy: 3.294 local terms energy: -246.276183 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -62.309 Dist. restrs. and SS energy: -142.200 (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: 200 Temperature: 1.150000 Total energy: -927.070910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.070910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.870910 (E_RNA) where: Base-Base interactions energy: -517.509 where: short stacking energy: -221.439 Base-Backbone interact. energy: -2.049 local terms energy: -265.313424 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -61.067 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -57.087 Dist. restrs. and SS energy: -142.200 (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: 200 Temperature: 1.200000 Total energy: -875.234619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.234619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.434619 (E_RNA) where: Base-Base interactions energy: -503.434 where: short stacking energy: -221.477 Base-Backbone interact. energy: -0.684 local terms energy: -234.316323 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: -136.800 (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: 200 Temperature: 1.250000 Total energy: -834.037703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.037703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.637703 (E_RNA) where: Base-Base interactions energy: -473.481 where: short stacking energy: -201.159 Base-Backbone interact. energy: 0.146 local terms energy: -220.302294 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: -140.400 (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: 200 Temperature: 1.300000 Total energy: -801.069280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.069280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.669280 (E_RNA) where: Base-Base interactions energy: -452.666 where: short stacking energy: -188.027 Base-Backbone interact. energy: -2.269 local terms energy: -205.733662 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: -140.400 (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: 200 Temperature: 1.350000 Total energy: -624.417173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.417173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.617173 (E_RNA) where: Base-Base interactions energy: -351.383 where: short stacking energy: -157.759 Base-Backbone interact. energy: 2.992 local terms energy: -175.226035 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -27.947 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: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1111.988431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.988431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.988431 (E_RNA) where: Base-Base interactions energy: -657.489 where: short stacking energy: -276.114 Base-Backbone interact. energy: -0.646 local terms energy: -309.853609 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -67.112 flat angles P-C4'-P energy: -52.914 tors. eta vs tors. theta energy: -79.978 Dist. restrs. and SS energy: -144.000 (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: 201 Temperature: 0.950000 Total energy: -1040.830964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.830964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.830964 (E_RNA) where: Base-Base interactions energy: -609.206 where: short stacking energy: -262.503 Base-Backbone interact. energy: -3.029 local terms energy: -284.596394 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -71.553 Dist. restrs. and SS energy: -144.000 (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: 201 Temperature: 1.000000 Total energy: -1003.917885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.917885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.917885 (E_RNA) where: Base-Base interactions energy: -592.992 where: short stacking energy: -271.554 Base-Backbone interact. energy: -0.441 local terms energy: -266.484367 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -64.421 Dist. restrs. and SS energy: -144.000 (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: 201 Temperature: 1.050000 Total energy: -995.582597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.582597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.182597 (E_RNA) where: Base-Base interactions energy: -572.178 where: short stacking energy: -271.302 Base-Backbone interact. energy: -1.539 local terms energy: -281.465178 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -56.588 flat angles C4'-P-C4' energy: -60.965 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -74.455 Dist. restrs. and SS energy: -140.400 (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: 201 Temperature: 1.100000 Total energy: -985.939335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.939335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.739335 (E_RNA) where: Base-Base interactions energy: -571.909 where: short stacking energy: -244.865 Base-Backbone interact. energy: -2.030 local terms energy: -269.800382 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -57.952 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -70.655 Dist. restrs. and SS energy: -142.200 (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: 201 Temperature: 1.150000 Total energy: -914.293227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.293227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.493227 (E_RNA) where: Base-Base interactions energy: -551.791 where: short stacking energy: -236.109 Base-Backbone interact. energy: -3.125 local terms energy: -222.577098 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -62.660 Dist. restrs. and SS energy: -136.800 (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: 201 Temperature: 1.200000 Total energy: -881.737227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.737227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.337227 (E_RNA) where: Base-Base interactions energy: -501.009 where: short stacking energy: -215.618 Base-Backbone interact. energy: -0.855 local terms energy: -239.473831 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -61.048 Dist. restrs. and SS energy: -140.400 (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: 201 Temperature: 1.250000 Total energy: -851.934384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.934384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.734384 (E_RNA) where: Base-Base interactions energy: -490.790 where: short stacking energy: -191.245 Base-Backbone interact. energy: 2.360 local terms energy: -221.304178 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: -142.200 (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: 201 Temperature: 1.300000 Total energy: -767.413926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.413926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.213926 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -189.850 Base-Backbone interact. energy: -0.775 local terms energy: -196.316082 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: -142.200 (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: 201 Temperature: 1.350000 Total energy: -657.208784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.208784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.408784 (E_RNA) where: Base-Base interactions energy: -360.257 where: short stacking energy: -150.050 Base-Backbone interact. energy: -1.604 local terms energy: -194.547591 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -20.375 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: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1107.426581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.426581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.426581 (E_RNA) where: Base-Base interactions energy: -674.175 where: short stacking energy: -277.564 Base-Backbone interact. energy: -1.029 local terms energy: -288.222139 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -79.149 Dist. restrs. and SS energy: -144.000 (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: 202 Temperature: 0.950000 Total energy: -1009.718858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.718858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.718858 (E_RNA) where: Base-Base interactions energy: -595.923 where: short stacking energy: -271.052 Base-Backbone interact. energy: -0.696 local terms energy: -269.099950 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -68.380 Dist. restrs. and SS energy: -144.000 (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: 202 Temperature: 1.000000 Total energy: -1001.181361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.181361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.981361 (E_RNA) where: Base-Base interactions energy: -570.246 where: short stacking energy: -267.857 Base-Backbone interact. energy: -1.738 local terms energy: -286.997342 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -78.834 Dist. restrs. and SS energy: -142.200 (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: 202 Temperature: 1.050000 Total energy: -1012.985805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.985805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.585805 (E_RNA) where: Base-Base interactions energy: -597.656 where: short stacking energy: -280.780 Base-Backbone interact. energy: -0.293 local terms energy: -274.636787 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -63.991 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -78.104 Dist. restrs. and SS energy: -140.400 (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: 202 Temperature: 1.100000 Total energy: -991.837239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.837239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.837239 (E_RNA) where: Base-Base interactions energy: -582.744 where: short stacking energy: -257.900 Base-Backbone interact. energy: -2.484 local terms energy: -262.609338 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -71.606 Dist. restrs. and SS energy: -144.000 (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: 202 Temperature: 1.150000 Total energy: -917.998984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.998984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.198984 (E_RNA) where: Base-Base interactions energy: -552.633 where: short stacking energy: -238.442 Base-Backbone interact. energy: -0.794 local terms energy: -227.772022 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -57.764 Dist. restrs. and SS energy: -136.800 (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: 202 Temperature: 1.200000 Total energy: -894.422786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.422786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.022786 (E_RNA) where: Base-Base interactions energy: -524.688 where: short stacking energy: -213.994 Base-Backbone interact. energy: 0.569 local terms energy: -229.903380 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: -140.400 (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: 202 Temperature: 1.250000 Total energy: -861.294965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.294965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.094965 (E_RNA) where: Base-Base interactions energy: -509.500 where: short stacking energy: -211.498 Base-Backbone interact. energy: 2.355 local terms energy: -211.949984 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: -142.200 (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: 202 Temperature: 1.300000 Total energy: -790.945960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.945960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.345960 (E_RNA) where: Base-Base interactions energy: -438.048 where: short stacking energy: -179.553 Base-Backbone interact. energy: 0.578 local terms energy: -214.876219 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: -138.600 (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: 202 Temperature: 1.350000 Total energy: -683.610766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.610766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.410766 (E_RNA) where: Base-Base interactions energy: -384.908 where: short stacking energy: -158.462 Base-Backbone interact. energy: -0.744 local terms energy: -191.759426 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -31.043 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: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1104.880437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.880437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.680437 (E_RNA) where: Base-Base interactions energy: -671.508 where: short stacking energy: -274.769 Base-Backbone interact. energy: -1.843 local terms energy: -289.329186 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -60.450 flat angles C4'-P-C4' energy: -57.320 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -83.897 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1023.053719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.053719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.453719 (E_RNA) where: Base-Base interactions energy: -605.684 where: short stacking energy: -254.459 Base-Backbone interact. energy: -1.300 local terms energy: -277.470049 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -65.347 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -66.527 Dist. restrs. and SS energy: -138.600 (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: -1009.328632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.328632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.328632 (E_RNA) where: Base-Base interactions energy: -597.687 where: short stacking energy: -278.191 Base-Backbone interact. energy: -2.035 local terms energy: -265.607218 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -74.790 Dist. restrs. and SS energy: -144.000 (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: 203 Temperature: 1.050000 Total energy: -992.069255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.069255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.069255 (E_RNA) where: Base-Base interactions energy: -569.375 where: short stacking energy: -252.873 Base-Backbone interact. energy: -3.146 local terms energy: -275.548471 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -59.802 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -75.107 Dist. restrs. and SS energy: -144.000 (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: 203 Temperature: 1.100000 Total energy: -968.747748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.747748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.747748 (E_RNA) where: Base-Base interactions energy: -556.375 where: short stacking energy: -245.571 Base-Backbone interact. energy: 0.529 local terms energy: -268.900997 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -63.933 Dist. restrs. and SS energy: -144.000 (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: 203 Temperature: 1.150000 Total energy: -926.386259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.386259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.186259 (E_RNA) where: Base-Base interactions energy: -543.413 where: short stacking energy: -235.589 Base-Backbone interact. energy: -1.204 local terms energy: -239.569513 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -863.704615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.704615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.504615 (E_RNA) where: Base-Base interactions energy: -490.386 where: short stacking energy: -211.758 Base-Backbone interact. energy: -1.214 local terms energy: -229.904635 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -60.034 Dist. restrs. and SS energy: -142.200 (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: 203 Temperature: 1.250000 Total energy: -868.020359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.020359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.820359 (E_RNA) where: Base-Base interactions energy: -510.991 where: short stacking energy: -221.231 Base-Backbone interact. energy: -2.197 local terms energy: -212.633021 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: -142.200 (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: 203 Temperature: 1.300000 Total energy: -801.378599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.378599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.378599 (E_RNA) where: Base-Base interactions energy: -438.819 where: short stacking energy: -179.019 Base-Backbone interact. energy: 0.007 local terms energy: -218.566709 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: -144.000 (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: 203 Temperature: 1.350000 Total energy: -707.145670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.145670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.345670 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -183.971 Base-Backbone interact. energy: -1.066 local terms energy: -191.124482 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -37.275 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: 204 Temperature: 0.900000 Total energy: -1108.713281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.713281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.113281 (E_RNA) where: Base-Base interactions energy: -657.823 where: short stacking energy: -286.760 Base-Backbone interact. energy: -3.124 local terms energy: -309.165897 where: bonds (distance) C4'-P energy: -58.299 bonds (distance) P-C4' energy: -62.735 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -81.954 Dist. restrs. and SS energy: -138.600 (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: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1027.601294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.601294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.601294 (E_RNA) where: Base-Base interactions energy: -599.234 where: short stacking energy: -270.394 Base-Backbone interact. energy: -2.006 local terms energy: -282.361518 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -44.110 tors. eta vs tors. theta energy: -71.658 Dist. restrs. and SS energy: -144.000 (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: 204 Temperature: 1.000000 Total energy: -1022.129591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.129591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.929591 (E_RNA) where: Base-Base interactions energy: -589.864 where: short stacking energy: -255.645 Base-Backbone interact. energy: -1.945 local terms energy: -288.121270 where: bonds (distance) C4'-P energy: -58.883 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -70.945 Dist. restrs. and SS energy: -142.200 (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: 204 Temperature: 1.050000 Total energy: -999.817297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.817297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.217297 (E_RNA) where: Base-Base interactions energy: -597.636 where: short stacking energy: -260.770 Base-Backbone interact. energy: 0.183 local terms energy: -263.764204 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -72.063 Dist. restrs. and SS energy: -138.600 (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: 204 Temperature: 1.100000 Total energy: -983.890196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.890196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.890196 (E_RNA) where: Base-Base interactions energy: -562.648 where: short stacking energy: -243.659 Base-Backbone interact. energy: -4.365 local terms energy: -272.877321 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -71.812 Dist. restrs. and SS energy: -144.000 (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: 204 Temperature: 1.150000 Total energy: -915.413427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.413427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.413427 (E_RNA) where: Base-Base interactions energy: -538.700 where: short stacking energy: -238.019 Base-Backbone interact. energy: -1.162 local terms energy: -231.550910 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -55.695 Dist. restrs. and SS energy: -144.000 (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: 204 Temperature: 1.200000 Total energy: -888.955773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.955773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.755773 (E_RNA) where: Base-Base interactions energy: -535.879 where: short stacking energy: -227.513 Base-Backbone interact. energy: -0.994 local terms energy: -209.883289 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: -142.200 (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: 204 Temperature: 1.250000 Total energy: -872.065197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.065197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.465197 (E_RNA) where: Base-Base interactions energy: -502.258 where: short stacking energy: -213.853 Base-Backbone interact. energy: 0.476 local terms energy: -231.682758 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -46.637 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: -138.600 (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: 204 Temperature: 1.300000 Total energy: -815.365105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.365105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.365105 (E_RNA) where: Base-Base interactions energy: -462.629 where: short stacking energy: -197.867 Base-Backbone interact. energy: 3.408 local terms energy: -212.143669 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: -144.000 (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: 204 Temperature: 1.350000 Total energy: -727.728024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.728024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.128024 (E_RNA) where: Base-Base interactions energy: -423.689 where: short stacking energy: -184.522 Base-Backbone interact. energy: -1.714 local terms energy: -181.724669 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: -120.600 (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: 205 Temperature: 0.900000 Total energy: -1101.774140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.774140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.574140 (E_RNA) where: Base-Base interactions energy: -667.188 where: short stacking energy: -277.974 Base-Backbone interact. energy: -3.754 local terms energy: -288.632243 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -44.957 tors. eta vs tors. theta energy: -79.399 Dist. restrs. and SS energy: -142.200 (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: 205 Temperature: 0.950000 Total energy: -1032.207476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.207476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.007476 (E_RNA) where: Base-Base interactions energy: -595.453 where: short stacking energy: -268.653 Base-Backbone interact. energy: -1.025 local terms energy: -293.529075 where: bonds (distance) C4'-P energy: -57.008 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -70.401 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -74.469 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1000.836856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.836856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.836856 (E_RNA) where: Base-Base interactions energy: -579.350 where: short stacking energy: -257.754 Base-Backbone interact. energy: -2.237 local terms energy: -275.249271 where: bonds (distance) C4'-P energy: -63.090 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -65.740 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -999.202206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.202206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.802206 (E_RNA) where: Base-Base interactions energy: -607.530 where: short stacking energy: -263.705 Base-Backbone interact. energy: 0.264 local terms energy: -251.535843 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -71.108 Dist. restrs. and SS energy: -140.400 (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: 205 Temperature: 1.100000 Total energy: -980.313214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.313214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.913214 (E_RNA) where: Base-Base interactions energy: -574.798 where: short stacking energy: -242.693 Base-Backbone interact. energy: -1.016 local terms energy: -264.099915 where: bonds (distance) C4'-P energy: -54.901 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -70.690 Dist. restrs. and SS energy: -140.400 (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: 205 Temperature: 1.150000 Total energy: -898.846013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.846013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.846013 (E_RNA) where: Base-Base interactions energy: -531.987 where: short stacking energy: -213.966 Base-Backbone interact. energy: 1.817 local terms energy: -224.675784 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -54.070 Dist. restrs. and SS energy: -144.000 (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: 205 Temperature: 1.200000 Total energy: -888.552984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.552984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.552984 (E_RNA) where: Base-Base interactions energy: -512.157 where: short stacking energy: -224.383 Base-Backbone interact. energy: -1.731 local terms energy: -230.665270 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -54.603 Dist. restrs. and SS energy: -144.000 (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: 205 Temperature: 1.250000 Total energy: -872.384801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.384801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.384801 (E_RNA) where: Base-Base interactions energy: -512.253 where: short stacking energy: -235.801 Base-Backbone interact. energy: -0.738 local terms energy: -215.394119 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: -144.000 (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: 205 Temperature: 1.300000 Total energy: -809.847090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.847090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.047090 (E_RNA) where: Base-Base interactions energy: -481.083 where: short stacking energy: -184.452 Base-Backbone interact. energy: 0.620 local terms energy: -192.583242 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: -136.800 (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: 205 Temperature: 1.350000 Total energy: -759.057421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.057421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.657421 (E_RNA) where: Base-Base interactions energy: -444.240 where: short stacking energy: -193.726 Base-Backbone interact. energy: 0.336 local terms energy: -192.753000 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -43.445 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: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1101.509991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.509991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.309991 (E_RNA) where: Base-Base interactions energy: -661.928 where: short stacking energy: -276.011 Base-Backbone interact. energy: -1.280 local terms energy: -296.102173 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -64.552 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -83.639 Dist. restrs. and SS energy: -142.200 (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: 206 Temperature: 0.950000 Total energy: -1024.737971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.737971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.937971 (E_RNA) where: Base-Base interactions energy: -616.492 where: short stacking energy: -265.470 Base-Backbone interact. energy: -0.091 local terms energy: -271.354606 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -73.694 Dist. restrs. and SS energy: -136.800 (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: 206 Temperature: 1.000000 Total energy: -1075.189886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.189886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.189886 (E_RNA) where: Base-Base interactions energy: -650.899 where: short stacking energy: -282.312 Base-Backbone interact. energy: -3.244 local terms energy: -277.046508 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -66.222 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -75.375 Dist. restrs. and SS energy: -144.000 (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: 206 Temperature: 1.050000 Total energy: -993.313157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.313157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.113157 (E_RNA) where: Base-Base interactions energy: -570.995 where: short stacking energy: -265.982 Base-Backbone interact. energy: -2.309 local terms energy: -277.808217 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -71.273 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -962.761345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.761345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.361345 (E_RNA) where: Base-Base interactions energy: -560.942 where: short stacking energy: -246.366 Base-Backbone interact. energy: -1.114 local terms energy: -260.305503 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -67.418 Dist. restrs. and SS energy: -140.400 (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: 206 Temperature: 1.150000 Total energy: -918.302755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.302755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.302755 (E_RNA) where: Base-Base interactions energy: -532.891 where: short stacking energy: -235.656 Base-Backbone interact. energy: -0.876 local terms energy: -240.535613 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -61.045 Dist. restrs. and SS energy: -144.000 (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: 206 Temperature: 1.200000 Total energy: -886.081917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.081917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.681917 (E_RNA) where: Base-Base interactions energy: -506.221 where: short stacking energy: -209.474 Base-Backbone interact. energy: -0.848 local terms energy: -238.612537 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -56.453 Dist. restrs. and SS energy: -140.400 (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: 206 Temperature: 1.250000 Total energy: -837.751098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.751098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.351098 (E_RNA) where: Base-Base interactions energy: -466.502 where: short stacking energy: -198.401 Base-Backbone interact. energy: 2.589 local terms energy: -233.437438 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: -140.400 (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: 206 Temperature: 1.300000 Total energy: -784.720771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.720771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.320771 (E_RNA) where: Base-Base interactions energy: -445.622 where: short stacking energy: -187.793 Base-Backbone interact. energy: -2.024 local terms energy: -196.675311 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: -140.400 (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: 206 Temperature: 1.350000 Total energy: -767.959271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.959271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.359271 (E_RNA) where: Base-Base interactions energy: -439.628 where: short stacking energy: -191.164 Base-Backbone interact. energy: -0.512 local terms energy: -207.219644 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -50.530 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: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1105.965034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.965034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.965034 (E_RNA) where: Base-Base interactions energy: -666.357 where: short stacking energy: -267.232 Base-Backbone interact. energy: -2.661 local terms energy: -292.947327 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -75.695 Dist. restrs. and SS energy: -144.000 (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: 207 Temperature: 0.950000 Total energy: -1079.604109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.604109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.204109 (E_RNA) where: Base-Base interactions energy: -660.795 where: short stacking energy: -275.920 Base-Backbone interact. energy: -3.203 local terms energy: -275.205587 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -76.093 Dist. restrs. and SS energy: -140.400 (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: 207 Temperature: 1.000000 Total energy: -1004.141588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.141588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.941588 (E_RNA) where: Base-Base interactions energy: -571.803 where: short stacking energy: -240.597 Base-Backbone interact. energy: -1.975 local terms energy: -288.163821 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -67.683 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -69.052 Dist. restrs. and SS energy: -142.200 (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: 207 Temperature: 1.050000 Total energy: -975.394561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.394561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.994561 (E_RNA) where: Base-Base interactions energy: -564.540 where: short stacking energy: -244.894 Base-Backbone interact. energy: -2.115 local terms energy: -268.339831 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -60.343 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: -140.400 (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: 207 Temperature: 1.100000 Total energy: -960.446252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.446252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.246252 (E_RNA) where: Base-Base interactions energy: -568.224 where: short stacking energy: -244.690 Base-Backbone interact. energy: 1.625 local terms energy: -251.647056 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -65.858 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -894.122082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.122082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.122082 (E_RNA) where: Base-Base interactions energy: -522.779 where: short stacking energy: -223.724 Base-Backbone interact. energy: -0.203 local terms energy: -227.140405 where: bonds (distance) C4'-P energy: -54.117 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -54.231 Dist. restrs. and SS energy: -144.000 (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: 207 Temperature: 1.200000 Total energy: -864.030682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.030682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.830682 (E_RNA) where: Base-Base interactions energy: -481.654 where: short stacking energy: -206.851 Base-Backbone interact. energy: -0.740 local terms energy: -239.436668 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -54.102 Dist. restrs. and SS energy: -142.200 (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: 207 Temperature: 1.250000 Total energy: -826.082250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.082250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.682250 (E_RNA) where: Base-Base interactions energy: -481.094 where: short stacking energy: -201.610 Base-Backbone interact. energy: -2.331 local terms energy: -202.256772 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: -140.400 (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: 207 Temperature: 1.300000 Total energy: -831.426718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.426718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.826718 (E_RNA) where: Base-Base interactions energy: -475.978 where: short stacking energy: -200.703 Base-Backbone interact. energy: -2.127 local terms energy: -214.722258 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: -138.600 (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: 207 Temperature: 1.350000 Total energy: -702.975876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.975876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.575876 (E_RNA) where: Base-Base interactions energy: -407.313 where: short stacking energy: -163.603 Base-Backbone interact. energy: 5.165 local terms energy: -178.427351 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -38.834 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: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1101.078884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.078884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.078884 (E_RNA) where: Base-Base interactions energy: -656.403 where: short stacking energy: -281.471 Base-Backbone interact. energy: -0.701 local terms energy: -299.975287 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -61.412 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -81.803 Dist. restrs. and SS energy: -144.000 (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: 208 Temperature: 0.950000 Total energy: -1055.035167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.035167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.035167 (E_RNA) where: Base-Base interactions energy: -635.003 where: short stacking energy: -264.724 Base-Backbone interact. energy: -1.325 local terms energy: -274.707049 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -68.327 Dist. restrs. and SS energy: -144.000 (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: 208 Temperature: 1.000000 Total energy: -1011.317627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.317627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.117627 (E_RNA) where: Base-Base interactions energy: -590.598 where: short stacking energy: -264.722 Base-Backbone interact. energy: -0.214 local terms energy: -278.305592 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -44.171 tors. eta vs tors. theta energy: -67.889 Dist. restrs. and SS energy: -142.200 (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: 208 Temperature: 1.050000 Total energy: -972.437150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.437150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.037150 (E_RNA) where: Base-Base interactions energy: -559.814 where: short stacking energy: -249.819 Base-Backbone interact. energy: -0.128 local terms energy: -272.094937 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -61.853 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -67.490 Dist. restrs. and SS energy: -140.400 (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: 208 Temperature: 1.100000 Total energy: -969.105703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.105703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.905703 (E_RNA) where: Base-Base interactions energy: -564.847 where: short stacking energy: -243.157 Base-Backbone interact. energy: -1.609 local terms energy: -260.449136 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -70.388 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -914.979524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.979524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.979524 (E_RNA) where: Base-Base interactions energy: -517.496 where: short stacking energy: -229.750 Base-Backbone interact. energy: -3.273 local terms energy: -250.210619 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -61.456 Dist. restrs. and SS energy: -144.000 (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: 208 Temperature: 1.200000 Total energy: -856.186587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.186587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.186587 (E_RNA) where: Base-Base interactions energy: -491.123 where: short stacking energy: -209.365 Base-Backbone interact. energy: 3.539 local terms energy: -224.602452 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: -144.000 (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: 208 Temperature: 1.250000 Total energy: -843.476310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.476310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.076310 (E_RNA) where: Base-Base interactions energy: -491.691 where: short stacking energy: -203.291 Base-Backbone interact. energy: -1.009 local terms energy: -210.376405 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: -140.400 (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: 208 Temperature: 1.300000 Total energy: -828.696787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.696787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.096787 (E_RNA) where: Base-Base interactions energy: -485.656 where: short stacking energy: -217.419 Base-Backbone interact. energy: -1.252 local terms energy: -203.189170 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: -138.600 (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: 208 Temperature: 1.350000 Total energy: -730.278111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.278111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.278111 (E_RNA) where: Base-Base interactions energy: -427.083 where: short stacking energy: -186.000 Base-Backbone interact. energy: -0.115 local terms energy: -186.079983 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: -117.000 (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: 209 Temperature: 0.900000 Total energy: -1082.399607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.399607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.199607 (E_RNA) where: Base-Base interactions energy: -631.398 where: short stacking energy: -271.776 Base-Backbone interact. energy: -3.946 local terms energy: -304.855942 where: bonds (distance) C4'-P energy: -65.797 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -85.345 Dist. restrs. and SS energy: -142.200 (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: 209 Temperature: 0.950000 Total energy: -1071.843363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.843363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.443363 (E_RNA) where: Base-Base interactions energy: -650.368 where: short stacking energy: -290.030 Base-Backbone interact. energy: 0.518 local terms energy: -281.593117 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -79.139 Dist. restrs. and SS energy: -140.400 (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: 209 Temperature: 1.000000 Total energy: -1002.864874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.864874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.664874 (E_RNA) where: Base-Base interactions energy: -591.471 where: short stacking energy: -265.759 Base-Backbone interact. energy: -1.260 local terms energy: -267.933825 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -78.691 Dist. restrs. and SS energy: -142.200 (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: 209 Temperature: 1.050000 Total energy: -990.048848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.048848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.048848 (E_RNA) where: Base-Base interactions energy: -582.733 where: short stacking energy: -265.989 Base-Backbone interact. energy: -1.216 local terms energy: -262.100403 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -76.124 Dist. restrs. and SS energy: -144.000 (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: 209 Temperature: 1.100000 Total energy: -947.943878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.943878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.743878 (E_RNA) where: Base-Base interactions energy: -556.355 where: short stacking energy: -259.390 Base-Backbone interact. energy: -0.497 local terms energy: -248.891745 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -70.502 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -920.006886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.006886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.406886 (E_RNA) where: Base-Base interactions energy: -543.148 where: short stacking energy: -245.310 Base-Backbone interact. energy: 0.388 local terms energy: -238.646288 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -59.094 Dist. restrs. and SS energy: -138.600 (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: 209 Temperature: 1.200000 Total energy: -845.759162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.759162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.759162 (E_RNA) where: Base-Base interactions energy: -483.476 where: short stacking energy: -202.847 Base-Backbone interact. energy: -0.781 local terms energy: -217.503057 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: -144.000 (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: 209 Temperature: 1.250000 Total energy: -817.895881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.895881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.495881 (E_RNA) where: Base-Base interactions energy: -463.630 where: short stacking energy: -187.649 Base-Backbone interact. energy: -1.251 local terms energy: -212.614925 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: -140.400 (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: 209 Temperature: 1.300000 Total energy: -818.396369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.396369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.196369 (E_RNA) where: Base-Base interactions energy: -467.991 where: short stacking energy: -207.895 Base-Backbone interact. energy: -1.214 local terms energy: -206.990797 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: -142.200 (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: 209 Temperature: 1.350000 Total energy: -758.191974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.191974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.591974 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -186.546 Base-Backbone interact. energy: -1.169 local terms energy: -206.678466 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: -120.600 (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: 210 Temperature: 0.900000 Total energy: -1097.238650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.238650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.238650 (E_RNA) where: Base-Base interactions energy: -660.707 where: short stacking energy: -289.749 Base-Backbone interact. energy: -3.109 local terms energy: -289.422502 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -62.151 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -82.062 Dist. restrs. and SS energy: -144.000 (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: 210 Temperature: 0.950000 Total energy: -1069.025811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.025811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.025811 (E_RNA) where: Base-Base interactions energy: -641.224 where: short stacking energy: -272.750 Base-Backbone interact. energy: -1.564 local terms energy: -282.237625 where: bonds (distance) C4'-P energy: -56.518 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -58.096 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -78.954 Dist. restrs. and SS energy: -144.000 (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: 210 Temperature: 1.000000 Total energy: -1015.359975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.359975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.159975 (E_RNA) where: Base-Base interactions energy: -591.894 where: short stacking energy: -250.097 Base-Backbone interact. energy: -1.510 local terms energy: -279.756124 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -63.858 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -70.053 Dist. restrs. and SS energy: -142.200 (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: 210 Temperature: 1.050000 Total energy: -979.221936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.221936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.021936 (E_RNA) where: Base-Base interactions energy: -569.196 where: short stacking energy: -262.371 Base-Backbone interact. energy: -0.461 local terms energy: -276.365005 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -74.540 Dist. restrs. and SS energy: -133.200 (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: 210 Temperature: 1.100000 Total energy: -943.726915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.726915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.726915 (E_RNA) where: Base-Base interactions energy: -560.897 where: short stacking energy: -250.879 Base-Backbone interact. energy: -0.370 local terms energy: -238.459826 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -66.225 Dist. restrs. and SS energy: -144.000 (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: 210 Temperature: 1.150000 Total energy: -922.030337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.030337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.030337 (E_RNA) where: Base-Base interactions energy: -544.749 where: short stacking energy: -241.507 Base-Backbone interact. energy: -1.633 local terms energy: -231.649009 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -63.992 Dist. restrs. and SS energy: -144.000 (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: 210 Temperature: 1.200000 Total energy: -846.786741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.786741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.586741 (E_RNA) where: Base-Base interactions energy: -472.286 where: short stacking energy: -190.237 Base-Backbone interact. energy: 0.085 local terms energy: -232.385913 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: -142.200 (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: 210 Temperature: 1.250000 Total energy: -824.680456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.680456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.680456 (E_RNA) where: Base-Base interactions energy: -459.212 where: short stacking energy: -188.260 Base-Backbone interact. energy: 0.639 local terms energy: -222.107862 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: -144.000 (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: 210 Temperature: 1.300000 Total energy: -819.652748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.652748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.452748 (E_RNA) where: Base-Base interactions energy: -461.690 where: short stacking energy: -183.965 Base-Backbone interact. energy: 0.830 local terms energy: -216.593703 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: -142.200 (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: 210 Temperature: 1.350000 Total energy: -708.051385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.051385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.651385 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -174.823 Base-Backbone interact. energy: 0.444 local terms energy: -178.391838 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -30.707 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: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1106.852958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.852958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.852958 (E_RNA) where: Base-Base interactions energy: -667.166 where: short stacking energy: -296.505 Base-Backbone interact. energy: -1.452 local terms energy: -294.234671 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -84.315 Dist. restrs. and SS energy: -144.000 (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: 211 Temperature: 0.950000 Total energy: -1058.093841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.093841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.893841 (E_RNA) where: Base-Base interactions energy: -639.020 where: short stacking energy: -266.220 Base-Backbone interact. energy: -4.031 local terms energy: -272.842931 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -59.609 flat angles P-C4'-P energy: -39.991 tors. eta vs tors. theta energy: -70.285 Dist. restrs. and SS energy: -142.200 (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: 211 Temperature: 1.000000 Total energy: -1014.586826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.586826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.386825 (E_RNA) where: Base-Base interactions energy: -594.267 where: short stacking energy: -262.941 Base-Backbone interact. energy: -1.189 local terms energy: -276.930495 where: bonds (distance) C4'-P energy: -55.995 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -75.452 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1001.393216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.393216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.193216 (E_RNA) where: Base-Base interactions energy: -586.554 where: short stacking energy: -263.386 Base-Backbone interact. energy: -0.376 local terms energy: -281.263454 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -77.029 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -966.771789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.771789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.571789 (E_RNA) where: Base-Base interactions energy: -565.966 where: short stacking energy: -257.307 Base-Backbone interact. energy: -0.862 local terms energy: -257.744098 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -73.768 Dist. restrs. and SS energy: -142.200 (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: 211 Temperature: 1.150000 Total energy: -913.148291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.148291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.948291 (E_RNA) where: Base-Base interactions energy: -541.118 where: short stacking energy: -238.354 Base-Backbone interact. energy: -0.917 local terms energy: -228.913392 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -58.094 Dist. restrs. and SS energy: -142.200 (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: 211 Temperature: 1.200000 Total energy: -851.152501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.152501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.152501 (E_RNA) where: Base-Base interactions energy: -493.411 where: short stacking energy: -211.846 Base-Backbone interact. energy: -2.273 local terms energy: -211.469246 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: -144.000 (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: 211 Temperature: 1.250000 Total energy: -829.326228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.326228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.126228 (E_RNA) where: Base-Base interactions energy: -491.145 where: short stacking energy: -208.157 Base-Backbone interact. energy: 2.009 local terms energy: -197.990547 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -824.703113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.703113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.503113 (E_RNA) where: Base-Base interactions energy: -461.765 where: short stacking energy: -192.943 Base-Backbone interact. energy: -1.248 local terms energy: -219.490293 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: -142.200 (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: 211 Temperature: 1.350000 Total energy: -715.550751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.550751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.350751 (E_RNA) where: Base-Base interactions energy: -408.715 where: short stacking energy: -170.342 Base-Backbone interact. energy: 0.484 local terms energy: -192.119378 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -32.970 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: 212 Temperature: 0.900000 Total energy: -1096.548148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.548148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.548148 (E_RNA) where: Base-Base interactions energy: -646.537 where: short stacking energy: -293.959 Base-Backbone interact. energy: -1.930 local terms energy: -304.081622 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -62.234 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -82.018 Dist. restrs. and SS energy: -144.000 (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: 212 Temperature: 0.950000 Total energy: -1074.765701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.765701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.565701 (E_RNA) where: Base-Base interactions energy: -655.172 where: short stacking energy: -284.328 Base-Backbone interact. energy: -1.290 local terms energy: -276.103776 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -87.879 Dist. restrs. and SS energy: -142.200 (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: 212 Temperature: 1.000000 Total energy: -1009.224671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.224671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.024671 (E_RNA) where: Base-Base interactions energy: -591.760 where: short stacking energy: -269.327 Base-Backbone interact. energy: -0.677 local terms energy: -274.587517 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -61.075 flat angles C4'-P-C4' energy: -59.797 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1003.354972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.354972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.354972 (E_RNA) where: Base-Base interactions energy: -597.621 where: short stacking energy: -255.500 Base-Backbone interact. energy: -2.069 local terms energy: -259.665017 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -63.538 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -66.117 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -957.890295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.890295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.890295 (E_RNA) where: Base-Base interactions energy: -561.751 where: short stacking energy: -256.274 Base-Backbone interact. energy: -1.985 local terms energy: -250.153754 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -70.087 Dist. restrs. and SS energy: -144.000 (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: 212 Temperature: 1.150000 Total energy: -913.527138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.527138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.127138 (E_RNA) where: Base-Base interactions energy: -528.983 where: short stacking energy: -232.889 Base-Backbone interact. energy: -3.368 local terms energy: -240.775760 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -55.390 Dist. restrs. and SS energy: -140.400 (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: 212 Temperature: 1.200000 Total energy: -895.990439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.990439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.590439 (E_RNA) where: Base-Base interactions energy: -517.489 where: short stacking energy: -226.351 Base-Backbone interact. energy: -0.759 local terms energy: -237.341743 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -67.547 Dist. restrs. and SS energy: -140.400 (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: 212 Temperature: 1.250000 Total energy: -865.703574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.703574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.503574 (E_RNA) where: Base-Base interactions energy: -492.491 where: short stacking energy: -205.228 Base-Backbone interact. energy: -0.926 local terms energy: -230.086059 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -804.286377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.286377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.086377 (E_RNA) where: Base-Base interactions energy: -476.074 where: short stacking energy: -195.651 Base-Backbone interact. energy: 2.933 local terms energy: -188.945620 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: -142.200 (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: 212 Temperature: 1.350000 Total energy: -709.201651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.201651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.601651 (E_RNA) where: Base-Base interactions energy: -383.197 where: short stacking energy: -151.092 Base-Backbone interact. energy: -1.641 local terms energy: -212.763263 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -35.789 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: 213 Temperature: 0.900000 Total energy: -1108.020240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.020240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.020240 (E_RNA) where: Base-Base interactions energy: -687.754 where: short stacking energy: -284.946 Base-Backbone interact. energy: -1.680 local terms energy: -274.585625 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -62.885 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -81.377 Dist. restrs. and SS energy: -144.000 (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: 213 Temperature: 0.950000 Total energy: -1073.673871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.673871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.673871 (E_RNA) where: Base-Base interactions energy: -644.846 where: short stacking energy: -280.813 Base-Backbone interact. energy: -1.874 local terms energy: -282.953645 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -67.867 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -80.025 Dist. restrs. and SS energy: -144.000 (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: 213 Temperature: 1.000000 Total energy: -1009.199061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.199061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.199061 (E_RNA) where: Base-Base interactions energy: -585.057 where: short stacking energy: -266.742 Base-Backbone interact. energy: -1.162 local terms energy: -278.979568 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -56.877 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1025.768568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.768568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.368568 (E_RNA) where: Base-Base interactions energy: -617.287 where: short stacking energy: -279.543 Base-Backbone interact. energy: 0.319 local terms energy: -268.400472 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -82.081 Dist. restrs. and SS energy: -140.400 (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: 213 Temperature: 1.100000 Total energy: -950.225476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.225476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.825476 (E_RNA) where: Base-Base interactions energy: -552.404 where: short stacking energy: -259.902 Base-Backbone interact. energy: -0.352 local terms energy: -257.068905 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -61.922 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -71.291 Dist. restrs. and SS energy: -140.400 (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: 213 Temperature: 1.150000 Total energy: -907.163570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.163570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.763570 (E_RNA) where: Base-Base interactions energy: -520.516 where: short stacking energy: -230.506 Base-Backbone interact. energy: -2.283 local terms energy: -243.965031 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -59.098 Dist. restrs. and SS energy: -140.400 (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: 213 Temperature: 1.200000 Total energy: -900.419844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.419844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.419844 (E_RNA) where: Base-Base interactions energy: -509.920 where: short stacking energy: -226.701 Base-Backbone interact. energy: -0.825 local terms energy: -254.674298 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -66.803 Dist. restrs. and SS energy: -135.000 (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: 213 Temperature: 1.250000 Total energy: -844.234253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.234253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.834253 (E_RNA) where: Base-Base interactions energy: -491.678 where: short stacking energy: -191.355 Base-Backbone interact. energy: -0.056 local terms energy: -212.100415 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: -140.400 (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: 213 Temperature: 1.300000 Total energy: -777.354618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.354618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.954618 (E_RNA) where: Base-Base interactions energy: -464.840 where: short stacking energy: -178.527 Base-Backbone interact. energy: -0.803 local terms energy: -171.311414 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: -140.400 (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: 213 Temperature: 1.350000 Total energy: -666.082853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.082853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.482853 (E_RNA) where: Base-Base interactions energy: -357.492 where: short stacking energy: -162.016 Base-Backbone interact. energy: 0.126 local terms energy: -188.116908 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -28.741 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: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1118.799361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.799361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.599361 (E_RNA) where: Base-Base interactions energy: -679.948 where: short stacking energy: -287.815 Base-Backbone interact. energy: -2.736 local terms energy: -293.915558 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -61.181 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -83.767 Dist. restrs. and SS energy: -142.200 (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: 214 Temperature: 0.950000 Total energy: -1067.857646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.857646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.857646 (E_RNA) where: Base-Base interactions energy: -630.847 where: short stacking energy: -284.476 Base-Backbone interact. energy: -0.734 local terms energy: -292.276652 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -80.130 Dist. restrs. and SS energy: -144.000 (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: 214 Temperature: 1.000000 Total energy: -1000.231589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.231589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.231589 (E_RNA) where: Base-Base interactions energy: -592.010 where: short stacking energy: -266.236 Base-Backbone interact. energy: 0.312 local terms energy: -264.534057 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -69.956 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -997.330809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.330809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.130809 (E_RNA) where: Base-Base interactions energy: -586.542 where: short stacking energy: -261.204 Base-Backbone interact. energy: 2.867 local terms energy: -271.456510 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -59.937 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -73.071 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -957.632343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.632343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.632343 (E_RNA) where: Base-Base interactions energy: -558.156 where: short stacking energy: -237.373 Base-Backbone interact. energy: -2.446 local terms energy: -253.031275 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -60.243 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: -144.000 (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: 214 Temperature: 1.150000 Total energy: -891.868488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.868488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.268488 (E_RNA) where: Base-Base interactions energy: -502.741 where: short stacking energy: -220.256 Base-Backbone interact. energy: 0.139 local terms energy: -250.666662 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -54.860 Dist. restrs. and SS energy: -138.600 (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: 214 Temperature: 1.200000 Total energy: -911.544850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.544850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.144850 (E_RNA) where: Base-Base interactions energy: -526.771 where: short stacking energy: -228.321 Base-Backbone interact. energy: -0.602 local terms energy: -243.770885 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -63.512 Dist. restrs. and SS energy: -140.400 (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: 214 Temperature: 1.250000 Total energy: -844.514152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.514152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.514152 (E_RNA) where: Base-Base interactions energy: -485.340 where: short stacking energy: -197.805 Base-Backbone interact. energy: -0.860 local terms energy: -214.314347 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: -144.000 (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: 214 Temperature: 1.300000 Total energy: -670.746865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.746865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.746865 (E_RNA) where: Base-Base interactions energy: -369.744 where: short stacking energy: -159.999 Base-Backbone interact. energy: 0.497 local terms energy: -184.500579 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: -117.000 (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: 214 Temperature: 1.350000 Total energy: -795.473326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.473326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.073326 (E_RNA) where: Base-Base interactions energy: -454.637 where: short stacking energy: -192.100 Base-Backbone interact. energy: 2.169 local terms energy: -202.605289 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: -140.400 (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: 215 Temperature: 0.900000 Total energy: -1097.687932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.687932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.487932 (E_RNA) where: Base-Base interactions energy: -645.128 where: short stacking energy: -271.906 Base-Backbone interact. energy: -1.998 local terms energy: -308.361196 where: bonds (distance) C4'-P energy: -55.085 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -65.085 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -84.006 Dist. restrs. and SS energy: -142.200 (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: 215 Temperature: 0.950000 Total energy: -1088.802625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.802625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.802625 (E_RNA) where: Base-Base interactions energy: -651.048 where: short stacking energy: -281.151 Base-Backbone interact. energy: -1.777 local terms energy: -291.977237 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -84.880 Dist. restrs. and SS energy: -144.000 (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: 215 Temperature: 1.000000 Total energy: -990.841148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.841148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.841148 (E_RNA) where: Base-Base interactions energy: -573.561 where: short stacking energy: -255.681 Base-Backbone interact. energy: 0.040 local terms energy: -273.320247 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -59.400 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -70.736 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1007.502185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.502185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.502185 (E_RNA) where: Base-Base interactions energy: -581.228 where: short stacking energy: -247.504 Base-Backbone interact. energy: -3.077 local terms energy: -279.197171 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -61.212 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -77.393 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -982.074590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.074590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.074590 (E_RNA) where: Base-Base interactions energy: -566.183 where: short stacking energy: -256.324 Base-Backbone interact. energy: -0.383 local terms energy: -271.508294 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -70.437 Dist. restrs. and SS energy: -144.000 (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: 215 Temperature: 1.150000 Total energy: -894.533235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.533235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.733235 (E_RNA) where: Base-Base interactions energy: -538.427 where: short stacking energy: -235.216 Base-Backbone interact. energy: 0.436 local terms energy: -219.742660 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -57.790 Dist. restrs. and SS energy: -136.800 (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: 215 Temperature: 1.200000 Total energy: -906.844625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.844625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.244625 (E_RNA) where: Base-Base interactions energy: -508.833 where: short stacking energy: -215.019 Base-Backbone interact. energy: 0.444 local terms energy: -259.855461 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -70.090 Dist. restrs. and SS energy: -138.600 (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: 215 Temperature: 1.250000 Total energy: -845.812463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.812463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.412463 (E_RNA) where: Base-Base interactions energy: -497.641 where: short stacking energy: -211.461 Base-Backbone interact. energy: -0.616 local terms energy: -207.154865 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: -140.400 (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: 215 Temperature: 1.300000 Total energy: -679.503763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.503763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.903763 (E_RNA) where: Base-Base interactions energy: -352.553 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.531 local terms energy: -214.819432 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -30.852 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: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -794.500415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.500415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.300415 (E_RNA) where: Base-Base interactions energy: -470.996 where: short stacking energy: -193.799 Base-Backbone interact. energy: 2.141 local terms energy: -183.445114 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: -142.200 (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: 216 Temperature: 0.900000 Total energy: -1105.224029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.224029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.224029 (E_RNA) where: Base-Base interactions energy: -654.898 where: short stacking energy: -292.396 Base-Backbone interact. energy: -3.647 local terms energy: -302.679821 where: bonds (distance) C4'-P energy: -57.054 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -44.497 tors. eta vs tors. theta energy: -82.424 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1085.166927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.166927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.966927 (E_RNA) where: Base-Base interactions energy: -651.927 where: short stacking energy: -263.856 Base-Backbone interact. energy: -1.672 local terms energy: -289.368532 where: bonds (distance) C4'-P energy: -59.818 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -78.520 Dist. restrs. and SS energy: -142.200 (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: 216 Temperature: 1.000000 Total energy: -1000.000648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.000648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.000648 (E_RNA) where: Base-Base interactions energy: -599.773 where: short stacking energy: -261.976 Base-Backbone interact. energy: -2.221 local terms energy: -254.005908 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -73.195 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1016.236321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.236321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.236321 (E_RNA) where: Base-Base interactions energy: -600.546 where: short stacking energy: -256.776 Base-Backbone interact. energy: -2.872 local terms energy: -268.818398 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -57.294 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -75.000 Dist. restrs. and SS energy: -144.000 (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: 216 Temperature: 1.100000 Total energy: -975.484432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.484432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.884432 (E_RNA) where: Base-Base interactions energy: -583.675 where: short stacking energy: -263.184 Base-Backbone interact. energy: -1.273 local terms energy: -251.936126 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -76.543 Dist. restrs. and SS energy: -138.600 (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: 216 Temperature: 1.150000 Total energy: -947.332013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.332013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.332013 (E_RNA) where: Base-Base interactions energy: -568.987 where: short stacking energy: -261.028 Base-Backbone interact. energy: -1.653 local terms energy: -232.692146 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -57.374 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -64.616 Dist. restrs. and SS energy: -144.000 (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: 216 Temperature: 1.200000 Total energy: -879.157013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.157013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.757013 (E_RNA) where: Base-Base interactions energy: -494.142 where: short stacking energy: -220.877 Base-Backbone interact. energy: 0.382 local terms energy: -244.997138 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -56.408 Dist. restrs. and SS energy: -140.400 (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: 216 Temperature: 1.250000 Total energy: -880.993620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.993620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.393620 (E_RNA) where: Base-Base interactions energy: -506.200 where: short stacking energy: -207.803 Base-Backbone interact. energy: -1.653 local terms energy: -234.540795 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: -138.600 (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: 216 Temperature: 1.300000 Total energy: -816.916463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.916463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.716463 (E_RNA) where: Base-Base interactions energy: -469.323 where: short stacking energy: -186.212 Base-Backbone interact. energy: -2.023 local terms energy: -203.370776 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: -142.200 (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: 216 Temperature: 1.350000 Total energy: -632.381289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.381289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.781289 (E_RNA) where: Base-Base interactions energy: -343.771 where: short stacking energy: -145.696 Base-Backbone interact. energy: 1.223 local terms energy: -178.233985 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -20.107 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: 217 Temperature: 0.900000 Total energy: -1120.838234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.838234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.838234 (E_RNA) where: Base-Base interactions energy: -681.117 where: short stacking energy: -285.654 Base-Backbone interact. energy: -1.684 local terms energy: -294.037598 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -55.344 flat angles C4'-P-C4' energy: -63.708 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -80.627 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1070.167917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.167917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.567917 (E_RNA) where: Base-Base interactions energy: -638.956 where: short stacking energy: -291.221 Base-Backbone interact. energy: -1.419 local terms energy: -291.192435 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -81.337 Dist. restrs. and SS energy: -138.600 (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: 217 Temperature: 1.000000 Total energy: -993.867802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.867802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.467802 (E_RNA) where: Base-Base interactions energy: -583.744 where: short stacking energy: -255.503 Base-Backbone interact. energy: 0.514 local terms energy: -270.238251 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -69.335 Dist. restrs. and SS energy: -140.400 (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: 217 Temperature: 1.050000 Total energy: -1022.853392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.853392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.653392 (E_RNA) where: Base-Base interactions energy: -597.684 where: short stacking energy: -268.876 Base-Backbone interact. energy: -4.982 local terms energy: -277.986803 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -79.089 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -979.975196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.975196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.775196 (E_RNA) where: Base-Base interactions energy: -570.706 where: short stacking energy: -253.573 Base-Backbone interact. energy: -1.067 local terms energy: -266.002474 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -72.318 Dist. restrs. and SS energy: -142.200 (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: 217 Temperature: 1.150000 Total energy: -955.926869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.926869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.326869 (E_RNA) where: Base-Base interactions energy: -567.872 where: short stacking energy: -238.997 Base-Backbone interact. energy: -0.420 local terms energy: -249.035035 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -60.958 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -72.847 Dist. restrs. and SS energy: -138.600 (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: 217 Temperature: 1.200000 Total energy: -838.173699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.173699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.973699 (E_RNA) where: Base-Base interactions energy: -465.488 where: short stacking energy: -202.019 Base-Backbone interact. energy: -1.317 local terms energy: -229.169049 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: -142.200 (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: 217 Temperature: 1.250000 Total energy: -858.736104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.736104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.336104 (E_RNA) where: Base-Base interactions energy: -488.161 where: short stacking energy: -199.508 Base-Backbone interact. energy: 1.830 local terms energy: -232.004928 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: -140.400 (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: 217 Temperature: 1.300000 Total energy: -804.521451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.521451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.121451 (E_RNA) where: Base-Base interactions energy: -457.802 where: short stacking energy: -188.574 Base-Backbone interact. energy: -0.316 local terms energy: -206.004100 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: -140.400 (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: 217 Temperature: 1.350000 Total energy: -657.235136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.235136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.835136 (E_RNA) where: Base-Base interactions energy: -348.332 where: short stacking energy: -132.041 Base-Backbone interact. energy: -4.497 local terms energy: -182.005759 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -27.145 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: 218 Temperature: 0.900000 Total energy: -1108.385858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.385858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.385858 (E_RNA) where: Base-Base interactions energy: -670.318 where: short stacking energy: -280.105 Base-Backbone interact. energy: -0.838 local terms energy: -293.230387 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -63.092 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -76.564 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1082.077005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.077005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.877005 (E_RNA) where: Base-Base interactions energy: -660.722 where: short stacking energy: -279.184 Base-Backbone interact. energy: -1.652 local terms energy: -277.502411 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -80.963 Dist. restrs. and SS energy: -142.200 (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: 218 Temperature: 1.000000 Total energy: -1023.545201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.545201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.545201 (E_RNA) where: Base-Base interactions energy: -590.570 where: short stacking energy: -284.974 Base-Backbone interact. energy: -0.255 local terms energy: -288.720001 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -64.398 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -75.355 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1015.573945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.573945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.573945 (E_RNA) where: Base-Base interactions energy: -600.809 where: short stacking energy: -248.975 Base-Backbone interact. energy: -3.282 local terms energy: -267.483378 where: bonds (distance) C4'-P energy: -56.260 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -71.152 Dist. restrs. and SS energy: -144.000 (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: 218 Temperature: 1.100000 Total energy: -970.138347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.138347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.138347 (E_RNA) where: Base-Base interactions energy: -549.139 where: short stacking energy: -249.975 Base-Backbone interact. energy: -1.862 local terms energy: -275.137632 where: bonds (distance) C4'-P energy: -59.519 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -64.799 Dist. restrs. and SS energy: -144.000 (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: 218 Temperature: 1.150000 Total energy: -942.096266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.096266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.696266 (E_RNA) where: Base-Base interactions energy: -540.190 where: short stacking energy: -236.488 Base-Backbone interact. energy: -1.564 local terms energy: -259.942664 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -64.855 Dist. restrs. and SS energy: -140.400 (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: 218 Temperature: 1.200000 Total energy: -859.837914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.837914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.637914 (E_RNA) where: Base-Base interactions energy: -510.988 where: short stacking energy: -206.173 Base-Backbone interact. energy: 2.057 local terms energy: -208.706843 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: -142.200 (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: 218 Temperature: 1.250000 Total energy: -810.638350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.638350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.238350 (E_RNA) where: Base-Base interactions energy: -463.205 where: short stacking energy: -187.026 Base-Backbone interact. energy: -0.406 local terms energy: -206.627111 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: -140.400 (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: 218 Temperature: 1.300000 Total energy: -815.274485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.274485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.874485 (E_RNA) where: Base-Base interactions energy: -463.838 where: short stacking energy: -192.243 Base-Backbone interact. energy: -1.485 local terms energy: -209.550907 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: -140.400 (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: 218 Temperature: 1.350000 Total energy: -695.861856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.861856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.061856 (E_RNA) where: Base-Base interactions energy: -375.475 where: short stacking energy: -164.749 Base-Backbone interact. energy: -2.800 local terms energy: -198.786573 where: bonds (distance) C4'-P energy: -55.931 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -25.998 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: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1079.020772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.020772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.820772 (E_RNA) where: Base-Base interactions energy: -649.632 where: short stacking energy: -280.354 Base-Backbone interact. energy: -1.050 local terms energy: -286.139555 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -65.939 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -77.574 Dist. restrs. and SS energy: -142.200 (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: 219 Temperature: 0.950000 Total energy: -1095.614850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.614850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.614850 (E_RNA) where: Base-Base interactions energy: -658.442 where: short stacking energy: -278.468 Base-Backbone interact. energy: -0.532 local terms energy: -292.640779 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -75.953 Dist. restrs. and SS energy: -144.000 (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: 219 Temperature: 1.000000 Total energy: -1005.939681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.939681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.739681 (E_RNA) where: Base-Base interactions energy: -593.786 where: short stacking energy: -278.061 Base-Backbone interact. energy: -1.039 local terms energy: -268.914249 where: bonds (distance) C4'-P energy: -57.237 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -75.739 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1012.303873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.303873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.903873 (E_RNA) where: Base-Base interactions energy: -587.049 where: short stacking energy: -261.368 Base-Backbone interact. energy: -0.292 local terms energy: -284.562912 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -72.557 Dist. restrs. and SS energy: -140.400 (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: 219 Temperature: 1.100000 Total energy: -955.261371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.261371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.261371 (E_RNA) where: Base-Base interactions energy: -557.498 where: short stacking energy: -253.026 Base-Backbone interact. energy: -1.030 local terms energy: -252.732843 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -61.923 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -68.597 Dist. restrs. and SS energy: -144.000 (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: 219 Temperature: 1.150000 Total energy: -946.236073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.236073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.036073 (E_RNA) where: Base-Base interactions energy: -556.689 where: short stacking energy: -244.589 Base-Backbone interact. energy: -0.673 local terms energy: -246.673405 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: -142.200 (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: 219 Temperature: 1.200000 Total energy: -900.507591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.507591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.907591 (E_RNA) where: Base-Base interactions energy: -529.461 where: short stacking energy: -227.869 Base-Backbone interact. energy: -1.911 local terms energy: -230.535398 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -59.499 Dist. restrs. and SS energy: -138.600 (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: 219 Temperature: 1.250000 Total energy: -817.205047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.205047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.805047 (E_RNA) where: Base-Base interactions energy: -465.943 where: short stacking energy: -192.340 Base-Backbone interact. energy: -3.619 local terms energy: -207.243144 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: -140.400 (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: 219 Temperature: 1.300000 Total energy: -799.500154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.500154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.500154 (E_RNA) where: Base-Base interactions energy: -450.377 where: short stacking energy: -185.344 Base-Backbone interact. energy: -3.480 local terms energy: -210.643514 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: -135.000 (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: 219 Temperature: 1.350000 Total energy: -711.495939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.495939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.095939 (E_RNA) where: Base-Base interactions energy: -391.835 where: short stacking energy: -153.647 Base-Backbone interact. energy: -1.622 local terms energy: -195.639220 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -32.540 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: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1076.098740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.098740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.898740 (E_RNA) where: Base-Base interactions energy: -662.978 where: short stacking energy: -276.587 Base-Backbone interact. energy: -1.719 local terms energy: -269.201994 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -75.043 Dist. restrs. and SS energy: -142.200 (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: 220 Temperature: 0.950000 Total energy: -1084.504060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.504060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.304060 (E_RNA) where: Base-Base interactions energy: -650.661 where: short stacking energy: -273.331 Base-Backbone interact. energy: -3.412 local terms energy: -288.231299 where: bonds (distance) C4'-P energy: -56.364 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -84.082 Dist. restrs. and SS energy: -142.200 (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: 220 Temperature: 1.000000 Total energy: -1019.606553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.606553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.806553 (E_RNA) where: Base-Base interactions energy: -592.553 where: short stacking energy: -241.911 Base-Backbone interact. energy: -3.049 local terms energy: -287.204320 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -70.468 Dist. restrs. and SS energy: -136.800 (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: 220 Temperature: 1.050000 Total energy: -1010.083474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.083474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.683474 (E_RNA) where: Base-Base interactions energy: -584.471 where: short stacking energy: -248.699 Base-Backbone interact. energy: -1.465 local terms energy: -283.748223 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -81.653 Dist. restrs. and SS energy: -140.400 (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: 220 Temperature: 1.100000 Total energy: -971.419816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.419816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.219816 (E_RNA) where: Base-Base interactions energy: -565.502 where: short stacking energy: -263.971 Base-Backbone interact. energy: -1.025 local terms energy: -262.693086 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -70.454 Dist. restrs. and SS energy: -142.200 (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: 220 Temperature: 1.150000 Total energy: -943.902627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.902627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.902627 (E_RNA) where: Base-Base interactions energy: -539.946 where: short stacking energy: -219.274 Base-Backbone interact. energy: -0.372 local terms energy: -259.584102 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -62.627 Dist. restrs. and SS energy: -144.000 (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: 220 Temperature: 1.200000 Total energy: -855.086900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.086900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.886900 (E_RNA) where: Base-Base interactions energy: -478.658 where: short stacking energy: -200.286 Base-Backbone interact. energy: -1.077 local terms energy: -233.151001 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: -142.200 (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: 220 Temperature: 1.250000 Total energy: -876.094702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.094702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.694702 (E_RNA) where: Base-Base interactions energy: -499.514 where: short stacking energy: -220.422 Base-Backbone interact. energy: -0.700 local terms energy: -235.481159 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: -140.400 (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: 220 Temperature: 1.300000 Total energy: -798.483694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.483694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.683694 (E_RNA) where: Base-Base interactions energy: -477.711 where: short stacking energy: -199.092 Base-Backbone interact. energy: -1.023 local terms energy: -182.950095 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: -136.800 (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: 220 Temperature: 1.350000 Total energy: -730.997216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.997216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.197216 (E_RNA) where: Base-Base interactions energy: -409.519 where: short stacking energy: -168.642 Base-Backbone interact. energy: -2.787 local terms energy: -199.891321 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -28.132 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: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1092.059526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.059526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.859526 (E_RNA) where: Base-Base interactions energy: -659.031 where: short stacking energy: -263.928 Base-Backbone interact. energy: -1.838 local terms energy: -288.990689 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -61.752 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -76.194 Dist. restrs. and SS energy: -142.200 (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: 221 Temperature: 0.950000 Total energy: -1085.576294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.576294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.576294 (E_RNA) where: Base-Base interactions energy: -646.494 where: short stacking energy: -281.586 Base-Backbone interact. energy: -1.190 local terms energy: -293.892465 where: bonds (distance) C4'-P energy: -54.063 bonds (distance) P-C4' energy: -63.050 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -79.734 Dist. restrs. and SS energy: -144.000 (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: 221 Temperature: 1.000000 Total energy: -1016.555028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.555028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.555028 (E_RNA) where: Base-Base interactions energy: -603.575 where: short stacking energy: -282.245 Base-Backbone interact. energy: 1.235 local terms energy: -270.214389 where: bonds (distance) C4'-P energy: -54.613 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -65.587 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1019.512339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.512339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.312339 (E_RNA) where: Base-Base interactions energy: -600.583 where: short stacking energy: -276.638 Base-Backbone interact. energy: -1.861 local terms energy: -274.868227 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -77.953 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -970.182308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.182308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.982308 (E_RNA) where: Base-Base interactions energy: -562.129 where: short stacking energy: -249.631 Base-Backbone interact. energy: -4.417 local terms energy: -261.436289 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -68.101 Dist. restrs. and SS energy: -142.200 (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: 221 Temperature: 1.150000 Total energy: -942.162917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.162917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.962917 (E_RNA) where: Base-Base interactions energy: -547.245 where: short stacking energy: -233.650 Base-Backbone interact. energy: -3.102 local terms energy: -249.616075 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -69.991 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -856.095831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.095831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.495831 (E_RNA) where: Base-Base interactions energy: -481.069 where: short stacking energy: -212.972 Base-Backbone interact. energy: -1.263 local terms energy: -235.163509 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -60.573 Dist. restrs. and SS energy: -138.600 (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: 221 Temperature: 1.250000 Total energy: -856.527120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.527120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.727120 (E_RNA) where: Base-Base interactions energy: -490.364 where: short stacking energy: -196.180 Base-Backbone interact. energy: -0.668 local terms energy: -228.695008 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -53.367 Dist. restrs. and SS energy: -136.800 (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: 221 Temperature: 1.300000 Total energy: -796.555744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.555744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.355744 (E_RNA) where: Base-Base interactions energy: -455.704 where: short stacking energy: -190.263 Base-Backbone interact. energy: -0.207 local terms energy: -198.444778 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: -142.200 (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: 221 Temperature: 1.350000 Total energy: -716.718259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.718259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.718259 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -183.280 Base-Backbone interact. energy: -2.311 local terms energy: -185.262510 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: -117.000 (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: 222 Temperature: 0.900000 Total energy: -1103.279829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.279829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.279829 (E_RNA) where: Base-Base interactions energy: -650.213 where: short stacking energy: -280.560 Base-Backbone interact. energy: -3.324 local terms energy: -305.743279 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -59.541 flat angles C4'-P-C4' energy: -65.601 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -84.645 Dist. restrs. and SS energy: -144.000 (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: 222 Temperature: 0.950000 Total energy: -1061.906865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.906865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.306865 (E_RNA) where: Base-Base interactions energy: -629.422 where: short stacking energy: -257.161 Base-Backbone interact. energy: -4.335 local terms energy: -289.549299 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -62.528 flat angles C4'-P-C4' energy: -64.510 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -74.310 Dist. restrs. and SS energy: -138.600 (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: 222 Temperature: 1.000000 Total energy: -1045.892823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.892823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.892823 (E_RNA) where: Base-Base interactions energy: -624.105 where: short stacking energy: -276.021 Base-Backbone interact. energy: -1.137 local terms energy: -276.650553 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -76.752 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -988.330077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.330077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.330077 (E_RNA) where: Base-Base interactions energy: -581.873 where: short stacking energy: -262.010 Base-Backbone interact. energy: -0.567 local terms energy: -261.890258 where: bonds (distance) C4'-P energy: -59.883 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -71.057 Dist. restrs. and SS energy: -144.000 (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: 222 Temperature: 1.100000 Total energy: -950.925796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.925796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.725796 (E_RNA) where: Base-Base interactions energy: -538.156 where: short stacking energy: -238.567 Base-Backbone interact. energy: -1.572 local terms energy: -268.997334 where: bonds (distance) C4'-P energy: -54.834 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -71.041 Dist. restrs. and SS energy: -142.200 (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: 222 Temperature: 1.150000 Total energy: -947.710619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.710619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.110619 (E_RNA) where: Base-Base interactions energy: -545.981 where: short stacking energy: -245.484 Base-Backbone interact. energy: -0.545 local terms energy: -262.584348 where: bonds (distance) C4'-P energy: -59.001 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: -138.600 (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: 222 Temperature: 1.200000 Total energy: -916.266778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.266778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.066778 (E_RNA) where: Base-Base interactions energy: -526.351 where: short stacking energy: -224.929 Base-Backbone interact. energy: 0.307 local terms energy: -248.022570 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -64.293 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -65.927 Dist. restrs. and SS energy: -142.200 (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: 222 Temperature: 1.250000 Total energy: -852.626138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.626138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.426138 (E_RNA) where: Base-Base interactions energy: -484.380 where: short stacking energy: -231.099 Base-Backbone interact. energy: -0.535 local terms energy: -225.511005 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: -142.200 (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: 222 Temperature: 1.300000 Total energy: -805.880236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.880236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.680236 (E_RNA) where: Base-Base interactions energy: -458.286 where: short stacking energy: -197.564 Base-Backbone interact. energy: -1.746 local terms energy: -203.648345 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: -142.200 (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: 222 Temperature: 1.350000 Total energy: -714.282674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.282674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.682674 (E_RNA) where: Base-Base interactions energy: -410.798 where: short stacking energy: -172.231 Base-Backbone interact. energy: -0.974 local terms energy: -181.910304 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -30.575 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1104.243960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.243960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.243960 (E_RNA) where: Base-Base interactions energy: -670.900 where: short stacking energy: -292.672 Base-Backbone interact. energy: -1.360 local terms energy: -287.983073 where: bonds (distance) C4'-P energy: -61.411 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -77.493 Dist. restrs. and SS energy: -144.000 (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: 223 Temperature: 0.950000 Total energy: -1074.305106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.305106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.305106 (E_RNA) where: Base-Base interactions energy: -641.824 where: short stacking energy: -274.735 Base-Backbone interact. energy: -2.152 local terms energy: -286.329650 where: bonds (distance) C4'-P energy: -58.396 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -62.301 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -77.218 Dist. restrs. and SS energy: -144.000 (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: 223 Temperature: 1.000000 Total energy: -1038.455835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.455835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.255835 (E_RNA) where: Base-Base interactions energy: -610.969 where: short stacking energy: -273.641 Base-Backbone interact. energy: -0.230 local terms energy: -285.057063 where: bonds (distance) C4'-P energy: -56.592 bonds (distance) P-C4' energy: -54.200 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -77.868 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1012.003082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.003082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.803082 (E_RNA) where: Base-Base interactions energy: -585.507 where: short stacking energy: -264.604 Base-Backbone interact. energy: -2.481 local terms energy: -281.815145 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -75.658 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -954.260031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.260031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.860031 (E_RNA) where: Base-Base interactions energy: -562.094 where: short stacking energy: -242.202 Base-Backbone interact. energy: 1.421 local terms energy: -253.187393 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -65.841 Dist. restrs. and SS energy: -140.400 (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: 223 Temperature: 1.150000 Total energy: -937.552850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.552850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.752850 (E_RNA) where: Base-Base interactions energy: -547.594 where: short stacking energy: -248.964 Base-Backbone interact. energy: 1.604 local terms energy: -254.763330 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -66.181 Dist. restrs. and SS energy: -136.800 (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: 223 Temperature: 1.200000 Total energy: -907.270564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.270564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.270564 (E_RNA) where: Base-Base interactions energy: -521.042 where: short stacking energy: -242.415 Base-Backbone interact. energy: -0.435 local terms energy: -241.792814 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -64.354 Dist. restrs. and SS energy: -144.000 (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: 223 Temperature: 1.250000 Total energy: -841.944087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.944087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.544087 (E_RNA) where: Base-Base interactions energy: -469.896 where: short stacking energy: -200.897 Base-Backbone interact. energy: -1.428 local terms energy: -230.220054 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -44.348 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: -140.400 (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: 223 Temperature: 1.300000 Total energy: -799.155500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.155500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.755500 (E_RNA) where: Base-Base interactions energy: -447.894 where: short stacking energy: -164.097 Base-Backbone interact. energy: 0.465 local terms energy: -211.326674 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: -140.400 (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: 223 Temperature: 1.350000 Total energy: -732.177073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.177073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.577073 (E_RNA) where: Base-Base interactions energy: -401.802 where: short stacking energy: -168.343 Base-Backbone interact. energy: 3.612 local terms energy: -213.387073 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -40.886 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: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1093.065344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.065344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.065344 (E_RNA) where: Base-Base interactions energy: -656.121 where: short stacking energy: -280.711 Base-Backbone interact. energy: -2.752 local terms energy: -290.192246 where: bonds (distance) C4'-P energy: -55.835 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -61.899 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -79.071 Dist. restrs. and SS energy: -144.000 (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: 224 Temperature: 0.950000 Total energy: -1067.475671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.475671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.275671 (E_RNA) where: Base-Base interactions energy: -644.748 where: short stacking energy: -277.080 Base-Backbone interact. energy: -1.341 local terms energy: -279.186788 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -80.919 Dist. restrs. and SS energy: -142.200 (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: 224 Temperature: 1.000000 Total energy: -1011.621522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.621522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.421522 (E_RNA) where: Base-Base interactions energy: -593.316 where: short stacking energy: -257.131 Base-Backbone interact. energy: -2.156 local terms energy: -273.949554 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -72.002 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1015.584140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.584140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.184140 (E_RNA) where: Base-Base interactions energy: -603.028 where: short stacking energy: -278.767 Base-Backbone interact. energy: -1.473 local terms energy: -270.683204 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -63.739 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -74.042 Dist. restrs. and SS energy: -140.400 (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: 224 Temperature: 1.100000 Total energy: -958.262449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.262449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.062449 (E_RNA) where: Base-Base interactions energy: -569.750 where: short stacking energy: -249.288 Base-Backbone interact. energy: -0.977 local terms energy: -245.335892 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -66.920 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -940.994083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.994083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.794083 (E_RNA) where: Base-Base interactions energy: -554.846 where: short stacking energy: -237.585 Base-Backbone interact. energy: 2.058 local terms energy: -246.006886 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -60.644 Dist. restrs. and SS energy: -142.200 (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: 224 Temperature: 1.200000 Total energy: -889.086761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.086761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.086761 (E_RNA) where: Base-Base interactions energy: -496.188 where: short stacking energy: -224.543 Base-Backbone interact. energy: -0.769 local terms energy: -248.129556 where: bonds (distance) C4'-P energy: -61.748 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: -144.000 (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: 224 Temperature: 1.250000 Total energy: -869.071480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.071480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.471480 (E_RNA) where: Base-Base interactions energy: -503.265 where: short stacking energy: -211.192 Base-Backbone interact. energy: -1.237 local terms energy: -225.969118 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: -138.600 (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: 224 Temperature: 1.300000 Total energy: -799.771406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.771406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.971406 (E_RNA) where: Base-Base interactions energy: -469.754 where: short stacking energy: -176.265 Base-Backbone interact. energy: -0.814 local terms energy: -192.402976 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: -136.800 (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: 224 Temperature: 1.350000 Total energy: -743.226705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.226705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.426705 (E_RNA) where: Base-Base interactions energy: -443.684 where: short stacking energy: -201.477 Base-Backbone interact. energy: 2.375 local terms energy: -183.117022 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: -118.800 (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: 225 Temperature: 0.900000 Total energy: -1102.251121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.251121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.051121 (E_RNA) where: Base-Base interactions energy: -656.383 where: short stacking energy: -277.473 Base-Backbone interact. energy: -3.382 local terms energy: -300.285858 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -46.172 tors. eta vs tors. theta energy: -81.566 Dist. restrs. and SS energy: -142.200 (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: 225 Temperature: 0.950000 Total energy: -1081.470724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.470724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.270724 (E_RNA) where: Base-Base interactions energy: -634.079 where: short stacking energy: -275.055 Base-Backbone interact. energy: -3.095 local terms energy: -302.096409 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -63.270 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -82.430 Dist. restrs. and SS energy: -142.200 (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: 225 Temperature: 1.000000 Total energy: -1005.127029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.127029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.127029 (E_RNA) where: Base-Base interactions energy: -586.731 where: short stacking energy: -262.527 Base-Backbone interact. energy: -1.006 local terms energy: -273.389505 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -74.270 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -992.390234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.390234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.990234 (E_RNA) where: Base-Base interactions energy: -577.405 where: short stacking energy: -267.504 Base-Backbone interact. energy: -0.596 local terms energy: -273.989903 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -77.612 Dist. restrs. and SS energy: -140.400 (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: 225 Temperature: 1.100000 Total energy: -955.817111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.817111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.617111 (E_RNA) where: Base-Base interactions energy: -543.054 where: short stacking energy: -218.787 Base-Backbone interact. energy: -1.590 local terms energy: -268.973509 where: bonds (distance) C4'-P energy: -57.108 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -66.521 Dist. restrs. and SS energy: -142.200 (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: 225 Temperature: 1.150000 Total energy: -909.713843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.713843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.513843 (E_RNA) where: Base-Base interactions energy: -547.165 where: short stacking energy: -245.077 Base-Backbone interact. energy: 0.768 local terms energy: -221.116824 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: -142.200 (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: 225 Temperature: 1.200000 Total energy: -889.471179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.471179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.471179 (E_RNA) where: Base-Base interactions energy: -525.484 where: short stacking energy: -225.012 Base-Backbone interact. energy: 2.016 local terms energy: -222.003471 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: -144.000 (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: 225 Temperature: 1.250000 Total energy: -870.496708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.496708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.296708 (E_RNA) where: Base-Base interactions energy: -509.305 where: short stacking energy: -214.645 Base-Backbone interact. energy: 0.521 local terms energy: -219.512595 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -53.134 Dist. restrs. and SS energy: -142.200 (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: 225 Temperature: 1.300000 Total energy: -800.244256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.244256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.044256 (E_RNA) where: Base-Base interactions energy: -449.723 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.904 local terms energy: -207.416889 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: -142.200 (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: 225 Temperature: 1.350000 Total energy: -743.374732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.374732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.974732 (E_RNA) where: Base-Base interactions energy: -412.722 where: short stacking energy: -170.757 Base-Backbone interact. energy: 3.856 local terms energy: -212.108894 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -57.534 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -28.160 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: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1101.435469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.435469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.235469 (E_RNA) where: Base-Base interactions energy: -659.012 where: short stacking energy: -274.186 Base-Backbone interact. energy: -1.054 local terms energy: -299.168966 where: bonds (distance) C4'-P energy: -57.961 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -84.636 Dist. restrs. and SS energy: -142.200 (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: 226 Temperature: 0.950000 Total energy: -1073.567103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.567103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.167103 (E_RNA) where: Base-Base interactions energy: -642.101 where: short stacking energy: -279.893 Base-Backbone interact. energy: -2.508 local terms energy: -288.558466 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -83.655 Dist. restrs. and SS energy: -140.400 (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: 226 Temperature: 1.000000 Total energy: -1031.769594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.769594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.769594 (E_RNA) where: Base-Base interactions energy: -598.458 where: short stacking energy: -257.745 Base-Backbone interact. energy: -1.960 local terms energy: -287.350651 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -65.966 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -74.888 Dist. restrs. and SS energy: -144.000 (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: 226 Temperature: 1.050000 Total energy: -994.916467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.916467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.516467 (E_RNA) where: Base-Base interactions energy: -584.354 where: short stacking energy: -271.389 Base-Backbone interact. energy: -2.674 local terms energy: -267.488883 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -45.504 tors. eta vs tors. theta energy: -75.863 Dist. restrs. and SS energy: -140.400 (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: 226 Temperature: 1.100000 Total energy: -968.601756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.601756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.601756 (E_RNA) where: Base-Base interactions energy: -567.012 where: short stacking energy: -242.432 Base-Backbone interact. energy: 1.459 local terms energy: -259.048582 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -72.231 Dist. restrs. and SS energy: -144.000 (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: 226 Temperature: 1.150000 Total energy: -898.044127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.044127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.044127 (E_RNA) where: Base-Base interactions energy: -507.124 where: short stacking energy: -217.934 Base-Backbone interact. energy: -0.283 local terms energy: -246.637113 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -60.646 Dist. restrs. and SS energy: -144.000 (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: 226 Temperature: 1.200000 Total energy: -858.565546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.565546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.365546 (E_RNA) where: Base-Base interactions energy: -495.021 where: short stacking energy: -199.887 Base-Backbone interact. energy: 0.027 local terms energy: -221.371373 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: -142.200 (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: 226 Temperature: 1.250000 Total energy: -856.196664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.196664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.996664 (E_RNA) where: Base-Base interactions energy: -494.577 where: short stacking energy: -207.720 Base-Backbone interact. energy: 2.225 local terms energy: -230.643688 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -55.686 Dist. restrs. and SS energy: -133.200 (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: 226 Temperature: 1.300000 Total energy: -803.319970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.319970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.119970 (E_RNA) where: Base-Base interactions energy: -450.340 where: short stacking energy: -176.535 Base-Backbone interact. energy: -1.354 local terms energy: -209.425860 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: -142.200 (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: 226 Temperature: 1.350000 Total energy: -703.342171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.342171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.142171 (E_RNA) where: Base-Base interactions energy: -399.014 where: short stacking energy: -171.216 Base-Backbone interact. energy: -1.770 local terms energy: -196.358457 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -32.078 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: 227 Temperature: 0.900000 Total energy: -1135.186174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.186174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.186174 (E_RNA) where: Base-Base interactions energy: -684.191 where: short stacking energy: -283.510 Base-Backbone interact. energy: -2.514 local terms energy: -304.481665 where: bonds (distance) C4'-P energy: -55.374 bonds (distance) P-C4' energy: -58.683 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -46.081 tors. eta vs tors. theta energy: -82.759 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1085.348815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.348815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.348815 (E_RNA) where: Base-Base interactions energy: -634.535 where: short stacking energy: -280.202 Base-Backbone interact. energy: -1.428 local terms energy: -305.386684 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -65.667 flat angles P-C4'-P energy: -45.474 tors. eta vs tors. theta energy: -84.603 Dist. restrs. and SS energy: -144.000 (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: 227 Temperature: 1.000000 Total energy: -996.909359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.909359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.709359 (E_RNA) where: Base-Base interactions energy: -571.508 where: short stacking energy: -258.830 Base-Backbone interact. energy: 1.457 local terms energy: -284.658473 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -60.162 flat angles C4'-P-C4' energy: -60.606 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: -142.200 (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: 227 Temperature: 1.050000 Total energy: -978.488979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.488979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.488979 (E_RNA) where: Base-Base interactions energy: -578.296 where: short stacking energy: -253.624 Base-Backbone interact. energy: -0.286 local terms energy: -255.906531 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -73.176 Dist. restrs. and SS energy: -144.000 (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: 227 Temperature: 1.100000 Total energy: -969.312263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.312263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.112263 (E_RNA) where: Base-Base interactions energy: -568.635 where: short stacking energy: -249.489 Base-Backbone interact. energy: 0.697 local terms energy: -259.174486 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -69.002 Dist. restrs. and SS energy: -142.200 (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: 227 Temperature: 1.150000 Total energy: -902.934333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.934333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.734333 (E_RNA) where: Base-Base interactions energy: -505.733 where: short stacking energy: -229.310 Base-Backbone interact. energy: -0.421 local terms energy: -254.580419 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -64.770 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -870.006214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.006214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.406214 (E_RNA) where: Base-Base interactions energy: -492.862 where: short stacking energy: -191.385 Base-Backbone interact. energy: -1.785 local terms energy: -236.759111 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: -138.600 (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: 227 Temperature: 1.250000 Total energy: -849.087798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.087798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.687798 (E_RNA) where: Base-Base interactions energy: -487.426 where: short stacking energy: -219.514 Base-Backbone interact. energy: -1.166 local terms energy: -220.096112 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: -140.400 (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: 227 Temperature: 1.300000 Total energy: -792.979712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.979712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.379712 (E_RNA) where: Base-Base interactions energy: -470.432 where: short stacking energy: -193.862 Base-Backbone interact. energy: 5.593 local terms energy: -189.541106 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: -138.600 (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: 227 Temperature: 1.350000 Total energy: -729.798864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.798864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.998864 (E_RNA) where: Base-Base interactions energy: -401.121 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.630 local terms energy: -209.247614 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: -118.800 (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: 228 Temperature: 0.900000 Total energy: -1112.788171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.788171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.788171 (E_RNA) where: Base-Base interactions energy: -666.052 where: short stacking energy: -280.966 Base-Backbone interact. energy: -2.018 local terms energy: -300.718191 where: bonds (distance) C4'-P energy: -57.832 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -61.072 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -81.858 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1090.466882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.466882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.266882 (E_RNA) where: Base-Base interactions energy: -637.803 where: short stacking energy: -283.486 Base-Backbone interact. energy: -2.913 local terms energy: -307.551553 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -59.668 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -86.471 Dist. restrs. and SS energy: -142.200 (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: 228 Temperature: 1.000000 Total energy: -1023.315633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.315633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.315633 (E_RNA) where: Base-Base interactions energy: -606.805 where: short stacking energy: -270.318 Base-Backbone interact. energy: -1.096 local terms energy: -271.415556 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -71.953 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -968.872102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.872102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.672102 (E_RNA) where: Base-Base interactions energy: -581.125 where: short stacking energy: -267.430 Base-Backbone interact. energy: -2.760 local terms energy: -242.786404 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -65.772 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -957.426924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.426924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.026924 (E_RNA) where: Base-Base interactions energy: -555.863 where: short stacking energy: -256.073 Base-Backbone interact. energy: -0.011 local terms energy: -261.152892 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -74.396 Dist. restrs. and SS energy: -140.400 (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: 228 Temperature: 1.150000 Total energy: -910.187655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.187655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.987655 (E_RNA) where: Base-Base interactions energy: -523.158 where: short stacking energy: -224.373 Base-Backbone interact. energy: -3.611 local terms energy: -241.218747 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: -142.200 (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: 228 Temperature: 1.200000 Total energy: -915.684761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.684761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.884761 (E_RNA) where: Base-Base interactions energy: -524.473 where: short stacking energy: -241.117 Base-Backbone interact. energy: -1.988 local terms energy: -252.423536 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -67.078 Dist. restrs. and SS energy: -136.800 (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: 228 Temperature: 1.250000 Total energy: -872.396865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.396865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.196865 (E_RNA) where: Base-Base interactions energy: -514.996 where: short stacking energy: -216.241 Base-Backbone interact. energy: -1.467 local terms energy: -213.734007 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: -142.200 (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: 228 Temperature: 1.300000 Total energy: -807.788458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.788458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.788458 (E_RNA) where: Base-Base interactions energy: -446.345 where: short stacking energy: -185.477 Base-Backbone interact. energy: 0.150 local terms energy: -217.593654 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: -144.000 (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: 228 Temperature: 1.350000 Total energy: -719.138742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.138742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.938742 (E_RNA) where: Base-Base interactions energy: -399.330 where: short stacking energy: -179.133 Base-Backbone interact. energy: -0.697 local terms energy: -212.911039 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -58.666 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -33.457 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: 229 Temperature: 0.900000 Total energy: -1106.771653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.771653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.771653 (E_RNA) where: Base-Base interactions energy: -681.150 where: short stacking energy: -290.130 Base-Backbone interact. energy: -2.256 local terms energy: -279.366115 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -77.648 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1095.566868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.566868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.566868 (E_RNA) where: Base-Base interactions energy: -643.102 where: short stacking energy: -283.863 Base-Backbone interact. energy: -2.836 local terms energy: -305.628899 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -62.433 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -45.912 tors. eta vs tors. theta energy: -85.884 Dist. restrs. and SS energy: -144.000 (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: 229 Temperature: 1.000000 Total energy: -996.416007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.416007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.016007 (E_RNA) where: Base-Base interactions energy: -588.529 where: short stacking energy: -253.466 Base-Backbone interact. energy: -2.371 local terms energy: -265.115571 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -64.318 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -73.220 Dist. restrs. and SS energy: -140.400 (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: 229 Temperature: 1.050000 Total energy: -947.755904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.755904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.155904 (E_RNA) where: Base-Base interactions energy: -559.030 where: short stacking energy: -240.044 Base-Backbone interact. energy: -0.656 local terms energy: -249.470316 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -60.262 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -61.617 Dist. restrs. and SS energy: -138.600 (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: 229 Temperature: 1.100000 Total energy: -957.175567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.175567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.175567 (E_RNA) where: Base-Base interactions energy: -577.383 where: short stacking energy: -253.979 Base-Backbone interact. energy: -1.860 local terms energy: -233.932186 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -69.964 Dist. restrs. and SS energy: -144.000 (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: 229 Temperature: 1.150000 Total energy: -929.154567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.154567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.754567 (E_RNA) where: Base-Base interactions energy: -520.893 where: short stacking energy: -233.854 Base-Backbone interact. energy: -0.884 local terms energy: -266.976865 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -63.952 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -67.653 Dist. restrs. and SS energy: -140.400 (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: 229 Temperature: 1.200000 Total energy: -866.987836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.987836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.587836 (E_RNA) where: Base-Base interactions energy: -513.172 where: short stacking energy: -209.784 Base-Backbone interact. energy: -0.351 local terms energy: -213.065232 where: bonds (distance) C4'-P energy: -52.908 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: -140.400 (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: 229 Temperature: 1.250000 Total energy: -869.083753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.083753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.683753 (E_RNA) where: Base-Base interactions energy: -500.198 where: short stacking energy: -212.486 Base-Backbone interact. energy: -0.681 local terms energy: -227.803951 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: -140.400 (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: 229 Temperature: 1.300000 Total energy: -799.098633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.098633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.498633 (E_RNA) where: Base-Base interactions energy: -457.838 where: short stacking energy: -181.458 Base-Backbone interact. energy: -0.474 local terms energy: -202.187294 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: -138.600 (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: 229 Temperature: 1.350000 Total energy: -652.242781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.242781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.442781 (E_RNA) where: Base-Base interactions energy: -363.871 where: short stacking energy: -150.326 Base-Backbone interact. energy: 1.814 local terms energy: -180.385785 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -24.048 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: 230 Temperature: 0.900000 Total energy: -1101.171207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.171207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.171207 (E_RNA) where: Base-Base interactions energy: -656.682 where: short stacking energy: -287.048 Base-Backbone interact. energy: -1.576 local terms energy: -298.913253 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -63.583 flat angles P-C4'-P energy: -46.060 tors. eta vs tors. theta energy: -83.189 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1084.627465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.627465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.627465 (E_RNA) where: Base-Base interactions energy: -643.394 where: short stacking energy: -290.447 Base-Backbone interact. energy: -0.555 local terms energy: -296.677730 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -87.910 Dist. restrs. and SS energy: -144.000 (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: 230 Temperature: 1.000000 Total energy: -998.829426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.829426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.829426 (E_RNA) where: Base-Base interactions energy: -583.549 where: short stacking energy: -257.148 Base-Backbone interact. energy: -0.578 local terms energy: -270.701910 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -73.628 Dist. restrs. and SS energy: -144.000 (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: 230 Temperature: 1.050000 Total energy: -966.257112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.257112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.857112 (E_RNA) where: Base-Base interactions energy: -553.733 where: short stacking energy: -254.513 Base-Backbone interact. energy: -0.462 local terms energy: -271.662391 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -70.337 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -952.154689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.154689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.754689 (E_RNA) where: Base-Base interactions energy: -544.012 where: short stacking energy: -248.307 Base-Backbone interact. energy: -2.057 local terms energy: -265.685624 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -63.173 Dist. restrs. and SS energy: -140.400 (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: 230 Temperature: 1.150000 Total energy: -904.165501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.165501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.965501 (E_RNA) where: Base-Base interactions energy: -514.676 where: short stacking energy: -229.426 Base-Backbone interact. energy: -1.005 local terms energy: -246.284888 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -57.629 Dist. restrs. and SS energy: -142.200 (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: 230 Temperature: 1.200000 Total energy: -879.118201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.118201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.918201 (E_RNA) where: Base-Base interactions energy: -519.673 where: short stacking energy: -224.393 Base-Backbone interact. energy: -1.193 local terms energy: -216.051541 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -64.772 Dist. restrs. and SS energy: -142.200 (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: 230 Temperature: 1.250000 Total energy: -839.663867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.663867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.663867 (E_RNA) where: Base-Base interactions energy: -486.812 where: short stacking energy: -202.656 Base-Backbone interact. energy: 5.300 local terms energy: -214.151594 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: -144.000 (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: 230 Temperature: 1.300000 Total energy: -805.563148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.563148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.363148 (E_RNA) where: Base-Base interactions energy: -451.041 where: short stacking energy: -193.163 Base-Backbone interact. energy: -1.912 local terms energy: -210.410060 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: -142.200 (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: 230 Temperature: 1.350000 Total energy: -701.062668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.062668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.862668 (E_RNA) where: Base-Base interactions energy: -393.360 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.807 local terms energy: -200.695470 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -39.068 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: 231 Temperature: 0.900000 Total energy: -1103.241315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.241315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.241315 (E_RNA) where: Base-Base interactions energy: -666.225 where: short stacking energy: -277.594 Base-Backbone interact. energy: -0.327 local terms energy: -292.689781 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -65.765 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -80.682 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1080.050944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.050944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.050944 (E_RNA) where: Base-Base interactions energy: -645.873 where: short stacking energy: -286.893 Base-Backbone interact. energy: -2.242 local terms energy: -287.936252 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -46.436 tors. eta vs tors. theta energy: -80.929 Dist. restrs. and SS energy: -144.000 (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: 231 Temperature: 1.000000 Total energy: -1033.225960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.225960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.225960 (E_RNA) where: Base-Base interactions energy: -608.671 where: short stacking energy: -263.623 Base-Backbone interact. energy: 0.622 local terms energy: -281.177177 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -45.503 tors. eta vs tors. theta energy: -67.216 Dist. restrs. and SS energy: -144.000 (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: 231 Temperature: 1.050000 Total energy: -975.465894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.465894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.465894 (E_RNA) where: Base-Base interactions energy: -578.227 where: short stacking energy: -264.803 Base-Backbone interact. energy: 2.698 local terms energy: -255.936994 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -64.448 Dist. restrs. and SS energy: -144.000 (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: 231 Temperature: 1.100000 Total energy: -961.951192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.951192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.551192 (E_RNA) where: Base-Base interactions energy: -561.247 where: short stacking energy: -240.181 Base-Backbone interact. energy: -3.066 local terms energy: -257.238186 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -63.934 Dist. restrs. and SS energy: -140.400 (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: 231 Temperature: 1.150000 Total energy: -937.591455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.591455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.191455 (E_RNA) where: Base-Base interactions energy: -578.920 where: short stacking energy: -225.485 Base-Backbone interact. energy: 0.714 local terms energy: -218.985666 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: -140.400 (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: 231 Temperature: 1.200000 Total energy: -872.901930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.901930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.901930 (E_RNA) where: Base-Base interactions energy: -518.350 where: short stacking energy: -212.829 Base-Backbone interact. energy: -1.301 local terms energy: -209.250817 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: -144.000 (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: 231 Temperature: 1.250000 Total energy: -901.834369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.834369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.834369 (E_RNA) where: Base-Base interactions energy: -512.213 where: short stacking energy: -218.639 Base-Backbone interact. energy: 0.690 local terms energy: -246.311508 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: -144.000 (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: -800.192083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.192083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.792083 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -178.286 Base-Backbone interact. energy: 0.155 local terms energy: -216.528173 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: -140.400 (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: 231 Temperature: 1.350000 Total energy: -725.763306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.763306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.363306 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -168.126 Base-Backbone interact. energy: -2.508 local terms energy: -196.294247 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -25.677 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: 232 Temperature: 0.900000 Total energy: -1093.951173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.951173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.951173 (E_RNA) where: Base-Base interactions energy: -652.355 where: short stacking energy: -299.912 Base-Backbone interact. energy: -1.343 local terms energy: -296.253160 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -61.950 flat angles P-C4'-P energy: -41.602 tors. eta vs tors. theta energy: -83.541 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1074.734516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.734516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.534516 (E_RNA) where: Base-Base interactions energy: -636.540 where: short stacking energy: -273.026 Base-Backbone interact. energy: -0.903 local terms energy: -295.091825 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -60.793 flat angles C4'-P-C4' energy: -69.257 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -78.586 Dist. restrs. and SS energy: -142.200 (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: 232 Temperature: 1.000000 Total energy: -1011.654376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.654376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.454376 (E_RNA) where: Base-Base interactions energy: -583.926 where: short stacking energy: -262.507 Base-Backbone interact. energy: -1.684 local terms energy: -283.844413 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -62.048 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -75.589 Dist. restrs. and SS energy: -142.200 (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: 232 Temperature: 1.050000 Total energy: -971.914017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.914017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.914017 (E_RNA) where: Base-Base interactions energy: -553.216 where: short stacking energy: -252.703 Base-Backbone interact. energy: 0.031 local terms energy: -274.729125 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -62.223 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -67.443 Dist. restrs. and SS energy: -144.000 (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: 232 Temperature: 1.100000 Total energy: -943.415107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.415107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.215107 (E_RNA) where: Base-Base interactions energy: -566.422 where: short stacking energy: -258.127 Base-Backbone interact. energy: -1.532 local terms energy: -233.260589 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -68.384 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -931.029083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.029083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.429083 (E_RNA) where: Base-Base interactions energy: -537.162 where: short stacking energy: -239.019 Base-Backbone interact. energy: -2.243 local terms energy: -253.023636 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -64.549 Dist. restrs. and SS energy: -138.600 (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: 232 Temperature: 1.200000 Total energy: -873.513894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.513894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.913894 (E_RNA) where: Base-Base interactions energy: -503.466 where: short stacking energy: -230.925 Base-Backbone interact. energy: -1.441 local terms energy: -230.006734 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: -138.600 (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: 232 Temperature: 1.250000 Total energy: -852.305039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.305039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.105039 (E_RNA) where: Base-Base interactions energy: -502.556 where: short stacking energy: -200.913 Base-Backbone interact. energy: -1.499 local terms energy: -206.050296 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -747.598932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.598932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.398932 (E_RNA) where: Base-Base interactions energy: -427.041 where: short stacking energy: -200.855 Base-Backbone interact. energy: -2.183 local terms energy: -212.174357 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -44.065 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: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -786.818203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.818203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.018203 (E_RNA) where: Base-Base interactions energy: -440.820 where: short stacking energy: -187.762 Base-Backbone interact. energy: -0.527 local terms energy: -208.670349 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: -136.800 (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: -1118.684175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.684175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.684175 (E_RNA) where: Base-Base interactions energy: -684.240 where: short stacking energy: -286.957 Base-Backbone interact. energy: -2.861 local terms energy: -287.582842 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -80.180 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1079.984584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.984584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.784584 (E_RNA) where: Base-Base interactions energy: -658.949 where: short stacking energy: -279.934 Base-Backbone interact. energy: -1.300 local terms energy: -277.534912 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -64.329 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -78.447 Dist. restrs. and SS energy: -142.200 (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: 233 Temperature: 1.000000 Total energy: -993.747518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.747518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.747518 (E_RNA) where: Base-Base interactions energy: -581.847 where: short stacking energy: -269.007 Base-Backbone interact. energy: -1.180 local terms energy: -266.720469 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -74.186 Dist. restrs. and SS energy: -144.000 (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: 233 Temperature: 1.050000 Total energy: -976.470284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.470284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.070284 (E_RNA) where: Base-Base interactions energy: -571.602 where: short stacking energy: -257.616 Base-Backbone interact. energy: -0.474 local terms energy: -263.994055 where: bonds (distance) C4'-P energy: -55.158 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -68.291 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -970.178303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.178303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.178303 (E_RNA) where: Base-Base interactions energy: -569.754 where: short stacking energy: -262.354 Base-Backbone interact. energy: -1.827 local terms energy: -254.596991 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -64.425 Dist. restrs. and SS energy: -144.000 (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: 233 Temperature: 1.150000 Total energy: -934.285946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.285946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.085946 (E_RNA) where: Base-Base interactions energy: -548.193 where: short stacking energy: -230.904 Base-Backbone interact. energy: -0.330 local terms energy: -243.562599 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -867.258766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.258766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.258766 (E_RNA) where: Base-Base interactions energy: -481.003 where: short stacking energy: -205.623 Base-Backbone interact. energy: -0.258 local terms energy: -241.997905 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -53.894 Dist. restrs. and SS energy: -144.000 (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: 233 Temperature: 1.250000 Total energy: -862.958415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.958415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.958415 (E_RNA) where: Base-Base interactions energy: -483.580 where: short stacking energy: -202.457 Base-Backbone interact. energy: -1.380 local terms energy: -242.998324 where: bonds (distance) C4'-P energy: -57.337 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: -135.000 (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: 233 Temperature: 1.300000 Total energy: -735.044044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.044044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.044044 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -189.945 Base-Backbone interact. energy: 1.953 local terms energy: -221.484239 where: bonds (distance) C4'-P energy: -54.509 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -42.814 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: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -793.382156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.382156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.782156 (E_RNA) where: Base-Base interactions energy: -450.562 where: short stacking energy: -176.880 Base-Backbone interact. energy: -0.442 local terms energy: -203.777677 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: -138.600 (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: 234 Temperature: 0.900000 Total energy: -1101.484287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.484287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.484287 (E_RNA) where: Base-Base interactions energy: -675.783 where: short stacking energy: -285.022 Base-Backbone interact. energy: -1.599 local terms energy: -280.102084 where: bonds (distance) C4'-P energy: -57.528 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -81.178 Dist. restrs. and SS energy: -144.000 (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: 234 Temperature: 0.950000 Total energy: -1094.465359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.465359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.265359 (E_RNA) where: Base-Base interactions energy: -655.782 where: short stacking energy: -279.220 Base-Backbone interact. energy: -2.954 local terms energy: -293.529218 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -63.026 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -81.827 Dist. restrs. and SS energy: -142.200 (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: 234 Temperature: 1.000000 Total energy: -999.462796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.462796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.462796 (E_RNA) where: Base-Base interactions energy: -580.634 where: short stacking energy: -261.029 Base-Backbone interact. energy: -0.673 local terms energy: -274.156051 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -62.424 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -71.957 Dist. restrs. and SS energy: -144.000 (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: 234 Temperature: 1.050000 Total energy: -976.422113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.422113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.422113 (E_RNA) where: Base-Base interactions energy: -580.269 where: short stacking energy: -256.513 Base-Backbone interact. energy: -1.744 local terms energy: -250.409395 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -69.069 Dist. restrs. and SS energy: -144.000 (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: 234 Temperature: 1.100000 Total energy: -952.387621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.387621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.187621 (E_RNA) where: Base-Base interactions energy: -555.970 where: short stacking energy: -244.048 Base-Backbone interact. energy: -1.535 local terms energy: -252.683246 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -67.072 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -892.448224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.448224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.048224 (E_RNA) where: Base-Base interactions energy: -515.386 where: short stacking energy: -207.440 Base-Backbone interact. energy: -2.037 local terms energy: -234.625306 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: -140.400 (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: 234 Temperature: 1.200000 Total energy: -914.511298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.511298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.511298 (E_RNA) where: Base-Base interactions energy: -537.388 where: short stacking energy: -229.174 Base-Backbone interact. energy: -0.826 local terms energy: -232.297487 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: -144.000 (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: 234 Temperature: 1.250000 Total energy: -838.164982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.164982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.564982 (E_RNA) where: Base-Base interactions energy: -492.250 where: short stacking energy: -208.815 Base-Backbone interact. energy: -1.175 local terms energy: -206.139372 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: -138.600 (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: 234 Temperature: 1.300000 Total energy: -830.411436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.411436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.011436 (E_RNA) where: Base-Base interactions energy: -482.165 where: short stacking energy: -191.700 Base-Backbone interact. energy: -1.947 local terms energy: -205.898779 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: -140.400 (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: 234 Temperature: 1.350000 Total energy: -710.012015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.012015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.612015 (E_RNA) where: Base-Base interactions energy: -406.698 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.288 local terms energy: -198.626248 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -41.367 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: 235 Temperature: 0.900000 Total energy: -1105.080567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.080567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.880567 (E_RNA) where: Base-Base interactions energy: -657.390 where: short stacking energy: -281.130 Base-Backbone interact. energy: -2.028 local terms energy: -303.462376 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -65.768 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -85.748 Dist. restrs. and SS energy: -142.200 (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: 235 Temperature: 0.950000 Total energy: -1082.709534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.709534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.709534 (E_RNA) where: Base-Base interactions energy: -649.865 where: short stacking energy: -277.042 Base-Backbone interact. energy: -3.639 local terms energy: -285.205835 where: bonds (distance) C4'-P energy: -56.463 bonds (distance) P-C4' energy: -62.667 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -77.422 Dist. restrs. and SS energy: -144.000 (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: 235 Temperature: 1.000000 Total energy: -984.147400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.147400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.147400 (E_RNA) where: Base-Base interactions energy: -569.044 where: short stacking energy: -264.741 Base-Backbone interact. energy: -0.633 local terms energy: -270.470633 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -70.500 Dist. restrs. and SS energy: -144.000 (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: 235 Temperature: 1.050000 Total energy: -975.403084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.403084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.803084 (E_RNA) where: Base-Base interactions energy: -570.045 where: short stacking energy: -258.831 Base-Backbone interact. energy: -1.058 local terms energy: -265.700672 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: -138.600 (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: 235 Temperature: 1.100000 Total energy: -956.833117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.833117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.833117 (E_RNA) where: Base-Base interactions energy: -559.897 where: short stacking energy: -237.935 Base-Backbone interact. energy: -2.734 local terms energy: -250.201917 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: -144.000 (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: 235 Temperature: 1.150000 Total energy: -909.242042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.242042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.842042 (E_RNA) where: Base-Base interactions energy: -543.172 where: short stacking energy: -228.932 Base-Backbone interact. energy: -0.338 local terms energy: -225.332382 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: -140.400 (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: 235 Temperature: 1.200000 Total energy: -884.856212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.856212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.656212 (E_RNA) where: Base-Base interactions energy: -521.638 where: short stacking energy: -236.599 Base-Backbone interact. energy: -0.652 local terms energy: -220.365886 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: -142.200 (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: 235 Temperature: 1.250000 Total energy: -861.308897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.308897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.708897 (E_RNA) where: Base-Base interactions energy: -487.891 where: short stacking energy: -215.179 Base-Backbone interact. energy: 1.514 local terms energy: -236.331512 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: -138.600 (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: 235 Temperature: 1.300000 Total energy: -848.061741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.061741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.661741 (E_RNA) where: Base-Base interactions energy: -486.365 where: short stacking energy: -198.122 Base-Backbone interact. energy: 2.477 local terms energy: -223.773802 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: -140.400 (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: 235 Temperature: 1.350000 Total energy: -696.961393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.961393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.561393 (E_RNA) where: Base-Base interactions energy: -377.700 where: short stacking energy: -179.746 Base-Backbone interact. energy: 1.524 local terms energy: -216.385245 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -41.609 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: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1108.653885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.653885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.653885 (E_RNA) where: Base-Base interactions energy: -667.163 where: short stacking energy: -282.013 Base-Backbone interact. energy: -1.926 local terms energy: -295.564557 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -45.023 tors. eta vs tors. theta energy: -80.602 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1092.641627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.641627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.641627 (E_RNA) where: Base-Base interactions energy: -660.210 where: short stacking energy: -269.076 Base-Backbone interact. energy: -1.858 local terms energy: -286.573957 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -83.545 Dist. restrs. and SS energy: -144.000 (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: 236 Temperature: 1.000000 Total energy: -1001.741794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.741794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.541794 (E_RNA) where: Base-Base interactions energy: -602.128 where: short stacking energy: -260.119 Base-Backbone interact. energy: -2.091 local terms energy: -255.322951 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -65.180 Dist. restrs. and SS energy: -142.200 (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: 236 Temperature: 1.050000 Total energy: -964.653401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.653401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.453401 (E_RNA) where: Base-Base interactions energy: -562.381 where: short stacking energy: -267.362 Base-Backbone interact. energy: -0.371 local terms energy: -259.700671 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -68.556 Dist. restrs. and SS energy: -142.200 (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: 236 Temperature: 1.100000 Total energy: -921.771478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.771478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.771478 (E_RNA) where: Base-Base interactions energy: -535.146 where: short stacking energy: -229.199 Base-Backbone interact. energy: 0.439 local terms energy: -243.064673 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -56.138 Dist. restrs. and SS energy: -144.000 (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: 236 Temperature: 1.150000 Total energy: -947.178074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.178074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.178074 (E_RNA) where: Base-Base interactions energy: -558.818 where: short stacking energy: -246.759 Base-Backbone interact. energy: -1.883 local terms energy: -242.476660 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: -144.000 (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: 236 Temperature: 1.200000 Total energy: -888.785977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.785977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.785977 (E_RNA) where: Base-Base interactions energy: -506.382 where: short stacking energy: -225.425 Base-Backbone interact. energy: -1.344 local terms energy: -237.060683 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: -144.000 (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: 236 Temperature: 1.250000 Total energy: -812.876259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.876259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.676259 (E_RNA) where: Base-Base interactions energy: -450.310 where: short stacking energy: -176.322 Base-Backbone interact. energy: -1.172 local terms energy: -219.194441 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: -142.200 (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: 236 Temperature: 1.300000 Total energy: -843.135036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.135036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.735036 (E_RNA) where: Base-Base interactions energy: -479.511 where: short stacking energy: -201.527 Base-Backbone interact. energy: 0.332 local terms energy: -223.556025 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: -140.400 (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: 236 Temperature: 1.350000 Total energy: -697.621471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.621471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.221471 (E_RNA) where: Base-Base interactions energy: -383.907 where: short stacking energy: -170.743 Base-Backbone interact. energy: 0.013 local terms energy: -209.328179 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -35.015 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: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1106.990508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.990508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.990508 (E_RNA) where: Base-Base interactions energy: -657.615 where: short stacking energy: -272.605 Base-Backbone interact. energy: -2.869 local terms energy: -302.505726 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -68.364 flat angles P-C4'-P energy: -46.735 tors. eta vs tors. theta energy: -82.673 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1076.295010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.295010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.895010 (E_RNA) where: Base-Base interactions energy: -632.446 where: short stacking energy: -272.798 Base-Backbone interact. energy: -2.452 local terms energy: -300.996997 where: bonds (distance) C4'-P energy: -60.864 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -46.442 tors. eta vs tors. theta energy: -76.780 Dist. restrs. and SS energy: -140.400 (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: -1004.189720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.189720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.789720 (E_RNA) where: Base-Base interactions energy: -585.877 where: short stacking energy: -277.625 Base-Backbone interact. energy: -1.582 local terms energy: -276.330680 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -72.987 Dist. restrs. and SS energy: -140.400 (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: 237 Temperature: 1.050000 Total energy: -958.560720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.560720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.360720 (E_RNA) where: Base-Base interactions energy: -537.536 where: short stacking energy: -231.459 Base-Backbone interact. energy: -0.436 local terms energy: -278.388945 where: bonds (distance) C4'-P energy: -56.232 bonds (distance) P-C4' energy: -60.492 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -67.979 Dist. restrs. and SS energy: -142.200 (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: 237 Temperature: 1.100000 Total energy: -938.921328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.921328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.721328 (E_RNA) where: Base-Base interactions energy: -555.972 where: short stacking energy: -225.475 Base-Backbone interact. energy: -1.981 local terms energy: -238.767765 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -61.610 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -930.985175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.985175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.785175 (E_RNA) where: Base-Base interactions energy: -552.186 where: short stacking energy: -248.954 Base-Backbone interact. energy: -0.281 local terms energy: -236.318769 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -66.971 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -868.648102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.648102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.448102 (E_RNA) where: Base-Base interactions energy: -491.299 where: short stacking energy: -202.988 Base-Backbone interact. energy: -2.943 local terms energy: -232.206720 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: -142.200 (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: 237 Temperature: 1.250000 Total energy: -826.817482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.817482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.217482 (E_RNA) where: Base-Base interactions energy: -480.200 where: short stacking energy: -196.673 Base-Backbone interact. energy: 0.929 local terms energy: -208.946420 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: -138.600 (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: 237 Temperature: 1.300000 Total energy: -808.632751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.632751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.432751 (E_RNA) where: Base-Base interactions energy: -447.221 where: short stacking energy: -183.752 Base-Backbone interact. energy: -2.185 local terms energy: -217.027175 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: -142.200 (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: 237 Temperature: 1.350000 Total energy: -719.226904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.226904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.826904 (E_RNA) where: Base-Base interactions energy: -400.640 where: short stacking energy: -179.337 Base-Backbone interact. energy: -0.772 local terms energy: -204.415584 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -34.646 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: 238 Temperature: 0.900000 Total energy: -1110.744331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.744331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.544331 (E_RNA) where: Base-Base interactions energy: -677.825 where: short stacking energy: -286.273 Base-Backbone interact. energy: -3.973 local terms energy: -286.746009 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -65.579 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -75.549 Dist. restrs. and SS energy: -142.200 (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: 238 Temperature: 0.950000 Total energy: -1077.560589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.560589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.560589 (E_RNA) where: Base-Base interactions energy: -646.446 where: short stacking energy: -281.936 Base-Backbone interact. energy: -4.215 local terms energy: -282.899087 where: bonds (distance) C4'-P energy: -54.686 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -80.656 Dist. restrs. and SS energy: -144.000 (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: 238 Temperature: 1.000000 Total energy: -996.754924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.754924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.754924 (E_RNA) where: Base-Base interactions energy: -586.910 where: short stacking energy: -249.194 Base-Backbone interact. energy: -0.480 local terms energy: -265.364908 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -59.846 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -62.140 Dist. restrs. and SS energy: -144.000 (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: 238 Temperature: 1.050000 Total energy: -962.717703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.717703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.317703 (E_RNA) where: Base-Base interactions energy: -561.133 where: short stacking energy: -242.778 Base-Backbone interact. energy: -0.555 local terms energy: -260.629968 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -59.672 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -63.999 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -945.746122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.746122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.746122 (E_RNA) where: Base-Base interactions energy: -535.512 where: short stacking energy: -237.600 Base-Backbone interact. energy: -1.091 local terms energy: -265.143410 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -66.653 Dist. restrs. and SS energy: -144.000 (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: 238 Temperature: 1.150000 Total energy: -937.008521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.008521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.808521 (E_RNA) where: Base-Base interactions energy: -544.971 where: short stacking energy: -233.809 Base-Backbone interact. energy: -1.970 local terms energy: -247.867499 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -59.252 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -881.798565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.798565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.798565 (E_RNA) where: Base-Base interactions energy: -497.818 where: short stacking energy: -214.688 Base-Backbone interact. energy: 1.222 local terms energy: -241.202917 where: bonds (distance) C4'-P energy: -56.819 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: -144.000 (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: 238 Temperature: 1.250000 Total energy: -856.522966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.522966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.122966 (E_RNA) where: Base-Base interactions energy: -494.334 where: short stacking energy: -198.554 Base-Backbone interact. energy: -0.455 local terms energy: -221.333111 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: -140.400 (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: 238 Temperature: 1.300000 Total energy: -781.179448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.179448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.779448 (E_RNA) where: Base-Base interactions energy: -452.324 where: short stacking energy: -171.499 Base-Backbone interact. energy: 0.861 local terms energy: -189.316693 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: -140.400 (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: 238 Temperature: 1.350000 Total energy: -672.306693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.306693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.306693 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -153.090 Base-Backbone interact. energy: -1.131 local terms energy: -197.919363 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -32.961 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: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1098.695112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.695112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.695112 (E_RNA) where: Base-Base interactions energy: -656.360 where: short stacking energy: -276.744 Base-Backbone interact. energy: -1.023 local terms energy: -297.312362 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -61.980 flat angles P-C4'-P energy: -43.946 tors. eta vs tors. theta energy: -83.357 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1080.377343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.377343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.377343 (E_RNA) where: Base-Base interactions energy: -662.379 where: short stacking energy: -282.503 Base-Backbone interact. energy: -0.992 local terms energy: -273.006569 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -75.880 Dist. restrs. and SS energy: -144.000 (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: 239 Temperature: 1.000000 Total energy: -1011.162231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.162231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.162231 (E_RNA) where: Base-Base interactions energy: -588.950 where: short stacking energy: -255.888 Base-Backbone interact. energy: -1.839 local terms energy: -276.372886 where: bonds (distance) C4'-P energy: -57.023 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -58.659 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -994.805047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.805047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.805047 (E_RNA) where: Base-Base interactions energy: -580.360 where: short stacking energy: -262.776 Base-Backbone interact. energy: 0.032 local terms energy: -270.476860 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -78.861 Dist. restrs. and SS energy: -144.000 (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: 239 Temperature: 1.100000 Total energy: -946.875403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.875403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.675403 (E_RNA) where: Base-Base interactions energy: -569.383 where: short stacking energy: -259.261 Base-Backbone interact. energy: 1.788 local terms energy: -237.079776 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -938.683098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.683098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.483098 (E_RNA) where: Base-Base interactions energy: -551.335 where: short stacking energy: -243.378 Base-Backbone interact. energy: -1.515 local terms energy: -243.633452 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -67.248 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -904.226193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.226193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.026193 (E_RNA) where: Base-Base interactions energy: -537.402 where: short stacking energy: -241.282 Base-Backbone interact. energy: -1.484 local terms energy: -223.140053 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -56.102 Dist. restrs. and SS energy: -142.200 (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: 239 Temperature: 1.250000 Total energy: -853.217793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.217793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.217793 (E_RNA) where: Base-Base interactions energy: -499.452 where: short stacking energy: -202.920 Base-Backbone interact. energy: 1.830 local terms energy: -211.596209 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: -144.000 (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: 239 Temperature: 1.300000 Total energy: -793.563686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.563686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.563686 (E_RNA) where: Base-Base interactions energy: -445.214 where: short stacking energy: -190.208 Base-Backbone interact. energy: -1.287 local terms energy: -203.062658 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: -144.000 (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: 239 Temperature: 1.350000 Total energy: -683.832024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.832024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.832024 (E_RNA) where: Base-Base interactions energy: -402.538 where: short stacking energy: -173.343 Base-Backbone interact. energy: -1.202 local terms energy: -172.091868 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -37.815 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: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1119.805207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.805207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.805207 (E_RNA) where: Base-Base interactions energy: -681.821 where: short stacking energy: -289.333 Base-Backbone interact. energy: -2.444 local terms energy: -291.540914 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -43.955 tors. eta vs tors. theta energy: -81.481 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1075.570294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.570294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.170294 (E_RNA) where: Base-Base interactions energy: -647.424 where: short stacking energy: -271.153 Base-Backbone interact. energy: -2.106 local terms energy: -285.639964 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -42.466 tors. eta vs tors. theta energy: -85.750 Dist. restrs. and SS energy: -140.400 (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: 240 Temperature: 1.000000 Total energy: -1007.334170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.334170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.134170 (E_RNA) where: Base-Base interactions energy: -599.075 where: short stacking energy: -281.343 Base-Backbone interact. energy: 1.530 local terms energy: -267.589337 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -68.097 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -984.629544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.629544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.429544 (E_RNA) where: Base-Base interactions energy: -580.276 where: short stacking energy: -262.283 Base-Backbone interact. energy: -0.852 local terms energy: -261.301680 where: bonds (distance) C4'-P energy: -55.853 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -72.192 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -951.213636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.213636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.213636 (E_RNA) where: Base-Base interactions energy: -538.495 where: short stacking energy: -238.216 Base-Backbone interact. energy: 0.223 local terms energy: -268.942470 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -57.031 flat angles C4'-P-C4' energy: -62.418 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: -144.000 (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: 240 Temperature: 1.150000 Total energy: -929.005481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.005481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.005481 (E_RNA) where: Base-Base interactions energy: -536.570 where: short stacking energy: -228.510 Base-Backbone interact. energy: 0.150 local terms energy: -248.585150 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -61.534 Dist. restrs. and SS energy: -144.000 (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: 240 Temperature: 1.200000 Total energy: -900.005862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.005862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.805862 (E_RNA) where: Base-Base interactions energy: -527.449 where: short stacking energy: -224.381 Base-Backbone interact. energy: 0.138 local terms energy: -230.495502 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: -142.200 (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: 240 Temperature: 1.250000 Total energy: -855.198356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.198356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.998356 (E_RNA) where: Base-Base interactions energy: -485.800 where: short stacking energy: -200.343 Base-Backbone interact. energy: 8.138 local terms energy: -235.336339 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: -142.200 (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: 240 Temperature: 1.300000 Total energy: -845.450631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.450631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.250631 (E_RNA) where: Base-Base interactions energy: -498.588 where: short stacking energy: -214.157 Base-Backbone interact. energy: -1.442 local terms energy: -203.220437 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: -142.200 (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: 240 Temperature: 1.350000 Total energy: -723.203540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.203540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.803540 (E_RNA) where: Base-Base interactions energy: -402.574 where: short stacking energy: -172.950 Base-Backbone interact. energy: -0.212 local terms energy: -207.016676 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -56.290 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -35.157 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: 241 Temperature: 0.900000 Total energy: -1118.125724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.125724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.925724 (E_RNA) where: Base-Base interactions energy: -690.471 where: short stacking energy: -291.913 Base-Backbone interact. energy: -2.497 local terms energy: -282.957962 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -82.366 Dist. restrs. and SS energy: -142.200 (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: 241 Temperature: 0.950000 Total energy: -1073.749438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.749438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.549438 (E_RNA) where: Base-Base interactions energy: -651.167 where: short stacking energy: -275.913 Base-Backbone interact. energy: -1.554 local terms energy: -278.828192 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -61.702 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -79.036 Dist. restrs. and SS energy: -142.200 (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: 241 Temperature: 1.000000 Total energy: -1004.294750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.294750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.094750 (E_RNA) where: Base-Base interactions energy: -589.118 where: short stacking energy: -280.066 Base-Backbone interact. energy: -2.303 local terms energy: -270.673833 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -71.249 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -974.945481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.945481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.545481 (E_RNA) where: Base-Base interactions energy: -585.633 where: short stacking energy: -264.974 Base-Backbone interact. energy: 0.497 local terms energy: -249.409043 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -70.761 Dist. restrs. and SS energy: -140.400 (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: 241 Temperature: 1.100000 Total energy: -971.626130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.626130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.026130 (E_RNA) where: Base-Base interactions energy: -557.610 where: short stacking energy: -257.590 Base-Backbone interact. energy: -1.156 local terms energy: -274.260554 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -73.266 Dist. restrs. and SS energy: -138.600 (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: 241 Temperature: 1.150000 Total energy: -934.809683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.809683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.609683 (E_RNA) where: Base-Base interactions energy: -556.493 where: short stacking energy: -252.526 Base-Backbone interact. energy: -1.444 local terms energy: -234.672482 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -64.195 Dist. restrs. and SS energy: -142.200 (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: 241 Temperature: 1.200000 Total energy: -893.990987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.990987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.790987 (E_RNA) where: Base-Base interactions energy: -518.563 where: short stacking energy: -224.516 Base-Backbone interact. energy: 0.665 local terms energy: -233.892361 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -58.316 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -56.793 Dist. restrs. and SS energy: -142.200 (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: 241 Temperature: 1.250000 Total energy: -859.771982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.771982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.371982 (E_RNA) where: Base-Base interactions energy: -504.602 where: short stacking energy: -219.434 Base-Backbone interact. energy: 0.807 local terms energy: -215.576719 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: -140.400 (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: 241 Temperature: 1.300000 Total energy: -817.206079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.206079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.806079 (E_RNA) where: Base-Base interactions energy: -472.204 where: short stacking energy: -189.890 Base-Backbone interact. energy: -1.292 local terms energy: -203.309642 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: -140.400 (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: 241 Temperature: 1.350000 Total energy: -689.287690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.287690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.087690 (E_RNA) where: Base-Base interactions energy: -402.068 where: short stacking energy: -159.333 Base-Backbone interact. energy: 7.143 local terms energy: -179.163182 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -25.731 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: 242 Temperature: 0.900000 Total energy: -1091.227096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.227096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.227096 (E_RNA) where: Base-Base interactions energy: -645.620 where: short stacking energy: -277.847 Base-Backbone interact. energy: -1.624 local terms energy: -299.983550 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -57.138 flat angles C4'-P-C4' energy: -66.259 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -78.183 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1075.654717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.654717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.254717 (E_RNA) where: Base-Base interactions energy: -648.388 where: short stacking energy: -282.976 Base-Backbone interact. energy: -3.029 local terms energy: -283.837583 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -63.377 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -69.340 Dist. restrs. and SS energy: -140.400 (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: 242 Temperature: 1.000000 Total energy: -1008.349183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.349183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.949183 (E_RNA) where: Base-Base interactions energy: -598.031 where: short stacking energy: -261.210 Base-Backbone interact. energy: -1.456 local terms energy: -268.461574 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -69.750 Dist. restrs. and SS energy: -140.400 (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: 242 Temperature: 1.050000 Total energy: -998.221091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.221091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.021091 (E_RNA) where: Base-Base interactions energy: -575.254 where: short stacking energy: -263.665 Base-Backbone interact. energy: -1.233 local terms energy: -279.533860 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -59.975 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -75.822 Dist. restrs. and SS energy: -142.200 (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: 242 Temperature: 1.100000 Total energy: -930.794837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.794837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.794837 (E_RNA) where: Base-Base interactions energy: -534.083 where: short stacking energy: -237.126 Base-Backbone interact. energy: -1.548 local terms energy: -251.164138 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: -144.000 (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: 242 Temperature: 1.150000 Total energy: -961.281228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.281228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.881228 (E_RNA) where: Base-Base interactions energy: -557.162 where: short stacking energy: -241.412 Base-Backbone interact. energy: 0.977 local terms energy: -264.695905 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: -140.400 (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: 242 Temperature: 1.200000 Total energy: -890.720785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.720785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.320785 (E_RNA) where: Base-Base interactions energy: -503.491 where: short stacking energy: -228.039 Base-Backbone interact. energy: -2.156 local terms energy: -244.674373 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -63.648 Dist. restrs. and SS energy: -140.400 (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: 242 Temperature: 1.250000 Total energy: -860.364318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.364318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.964318 (E_RNA) where: Base-Base interactions energy: -484.114 where: short stacking energy: -197.315 Base-Backbone interact. energy: -1.186 local terms energy: -234.664227 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: -140.400 (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: -802.907918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.907918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.107918 (E_RNA) where: Base-Base interactions energy: -471.216 where: short stacking energy: -203.620 Base-Backbone interact. energy: -1.644 local terms energy: -193.248046 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: -136.800 (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: 242 Temperature: 1.350000 Total energy: -734.614375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.614375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.014375 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -184.360 Base-Backbone interact. energy: -1.890 local terms energy: -198.244924 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -42.526 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: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1076.430141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.430141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.430141 (E_RNA) where: Base-Base interactions energy: -643.347 where: short stacking energy: -276.782 Base-Backbone interact. energy: -3.781 local terms energy: -285.302043 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -62.653 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -76.768 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1063.104466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.104466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.704466 (E_RNA) where: Base-Base interactions energy: -632.899 where: short stacking energy: -260.488 Base-Backbone interact. energy: 2.277 local terms energy: -292.083063 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -77.322 Dist. restrs. and SS energy: -140.400 (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: -1000.341112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.341112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.941112 (E_RNA) where: Base-Base interactions energy: -582.501 where: short stacking energy: -273.418 Base-Backbone interact. energy: -0.967 local terms energy: -276.472618 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -60.889 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -74.399 Dist. restrs. and SS energy: -140.400 (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: 243 Temperature: 1.050000 Total energy: -992.353439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.353439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.353439 (E_RNA) where: Base-Base interactions energy: -581.953 where: short stacking energy: -275.053 Base-Backbone interact. energy: -1.055 local terms energy: -265.345438 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -56.312 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -68.892 Dist. restrs. and SS energy: -144.000 (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: 243 Temperature: 1.100000 Total energy: -971.604796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.604796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.004796 (E_RNA) where: Base-Base interactions energy: -556.167 where: short stacking energy: -247.616 Base-Backbone interact. energy: 3.353 local terms energy: -280.190582 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -50.004 tors. eta vs tors. theta energy: -69.076 Dist. restrs. and SS energy: -138.600 (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: 243 Temperature: 1.150000 Total energy: -905.851491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.851491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.651491 (E_RNA) where: Base-Base interactions energy: -533.154 where: short stacking energy: -224.065 Base-Backbone interact. energy: -2.506 local terms energy: -227.991554 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: -142.200 (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: 243 Temperature: 1.200000 Total energy: -898.414896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.414896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.414896 (E_RNA) where: Base-Base interactions energy: -512.351 where: short stacking energy: -212.279 Base-Backbone interact. energy: -0.072 local terms energy: -241.991968 where: bonds (distance) C4'-P energy: -55.912 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: -144.000 (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: 243 Temperature: 1.250000 Total energy: -865.939402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.939402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.939402 (E_RNA) where: Base-Base interactions energy: -506.352 where: short stacking energy: -209.463 Base-Backbone interact. energy: 0.144 local terms energy: -215.731023 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: -144.000 (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: 243 Temperature: 1.300000 Total energy: -863.498375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.498375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.498375 (E_RNA) where: Base-Base interactions energy: -496.166 where: short stacking energy: -208.017 Base-Backbone interact. energy: 1.170 local terms energy: -224.502520 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: -144.000 (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: 243 Temperature: 1.350000 Total energy: -719.983030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.983030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.583030 (E_RNA) where: Base-Base interactions energy: -418.708 where: short stacking energy: -171.410 Base-Backbone interact. energy: 3.509 local terms energy: -191.384485 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -33.530 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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1111.522481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.522481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.522481 (E_RNA) where: Base-Base interactions energy: -673.616 where: short stacking energy: -278.979 Base-Backbone interact. energy: -0.790 local terms energy: -293.116682 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -61.943 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -84.734 Dist. restrs. and SS energy: -144.000 (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: 244 Temperature: 0.950000 Total energy: -1078.076511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.076511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.876511 (E_RNA) where: Base-Base interactions energy: -644.098 where: short stacking energy: -280.731 Base-Backbone interact. energy: -0.523 local terms energy: -291.255573 where: bonds (distance) C4'-P energy: -56.568 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -43.762 tors. eta vs tors. theta energy: -78.549 Dist. restrs. and SS energy: -142.200 (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: 244 Temperature: 1.000000 Total energy: -985.359670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.359670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.359670 (E_RNA) where: Base-Base interactions energy: -568.282 where: short stacking energy: -265.726 Base-Backbone interact. energy: -1.220 local terms energy: -271.857511 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -56.129 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -74.849 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -980.608467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.608467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.608467 (E_RNA) where: Base-Base interactions energy: -566.465 where: short stacking energy: -247.212 Base-Backbone interact. energy: 2.143 local terms energy: -272.286621 where: bonds (distance) C4'-P energy: -61.785 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: -144.000 (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: 244 Temperature: 1.100000 Total energy: -965.768789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.768789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.168789 (E_RNA) where: Base-Base interactions energy: -571.005 where: short stacking energy: -254.560 Base-Backbone interact. energy: -2.852 local terms energy: -253.311631 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -68.285 Dist. restrs. and SS energy: -138.600 (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: 244 Temperature: 1.150000 Total energy: -920.346759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.346759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.546759 (E_RNA) where: Base-Base interactions energy: -541.119 where: short stacking energy: -218.268 Base-Backbone interact. energy: -2.541 local terms energy: -239.886429 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: -136.800 (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: 244 Temperature: 1.200000 Total energy: -899.102103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.102103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.102103 (E_RNA) where: Base-Base interactions energy: -532.912 where: short stacking energy: -217.033 Base-Backbone interact. energy: -0.055 local terms energy: -222.135513 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: -144.000 (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: 244 Temperature: 1.250000 Total energy: -862.160189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.160189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.760189 (E_RNA) where: Base-Base interactions energy: -502.135 where: short stacking energy: -194.069 Base-Backbone interact. energy: 2.877 local terms energy: -222.502277 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -54.005 Dist. restrs. and SS energy: -140.400 (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: 244 Temperature: 1.300000 Total energy: -830.324531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.324531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.724531 (E_RNA) where: Base-Base interactions energy: -460.694 where: short stacking energy: -209.373 Base-Backbone interact. energy: -0.636 local terms energy: -230.393948 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: -138.600 (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: 244 Temperature: 1.350000 Total energy: -733.336966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.336966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.536966 (E_RNA) where: Base-Base interactions energy: -397.681 where: short stacking energy: -169.584 Base-Backbone interact. energy: -1.603 local terms energy: -215.253566 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -39.536 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: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1116.787534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.787534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.587534 (E_RNA) where: Base-Base interactions energy: -670.267 where: short stacking energy: -275.899 Base-Backbone interact. energy: -3.096 local terms energy: -301.224399 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -65.322 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -73.512 Dist. restrs. and SS energy: -142.200 (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: 245 Temperature: 0.950000 Total energy: -1077.537506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.537506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.537506 (E_RNA) where: Base-Base interactions energy: -637.873 where: short stacking energy: -276.261 Base-Backbone interact. energy: -3.005 local terms energy: -292.659746 where: bonds (distance) C4'-P energy: -62.086 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -57.651 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -81.034 Dist. restrs. and SS energy: -144.000 (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: 245 Temperature: 1.000000 Total energy: -985.774117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.774117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.574117 (E_RNA) where: Base-Base interactions energy: -570.427 where: short stacking energy: -260.803 Base-Backbone interact. energy: -0.604 local terms energy: -272.543893 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -64.725 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -68.088 Dist. restrs. and SS energy: -142.200 (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: 245 Temperature: 1.050000 Total energy: -962.905198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.905198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.905198 (E_RNA) where: Base-Base interactions energy: -562.054 where: short stacking energy: -257.992 Base-Backbone interact. energy: -0.937 local terms energy: -255.914163 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -64.197 Dist. restrs. and SS energy: -144.000 (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: 245 Temperature: 1.100000 Total energy: -982.245561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.245561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.045561 (E_RNA) where: Base-Base interactions energy: -583.516 where: short stacking energy: -240.255 Base-Backbone interact. energy: -2.008 local terms energy: -254.521423 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -914.957318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.957318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.757318 (E_RNA) where: Base-Base interactions energy: -517.745 where: short stacking energy: -227.898 Base-Backbone interact. energy: -1.265 local terms energy: -253.747404 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -63.016 Dist. restrs. and SS energy: -142.200 (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: 245 Temperature: 1.200000 Total energy: -910.959674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.959674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.959674 (E_RNA) where: Base-Base interactions energy: -536.517 where: short stacking energy: -215.281 Base-Backbone interact. energy: -1.790 local terms energy: -228.652917 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -56.273 Dist. restrs. and SS energy: -144.000 (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: 245 Temperature: 1.250000 Total energy: -875.825452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.825452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.625452 (E_RNA) where: Base-Base interactions energy: -485.671 where: short stacking energy: -213.373 Base-Backbone interact. energy: 0.095 local terms energy: -248.049676 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -61.010 Dist. restrs. and SS energy: -142.200 (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: 245 Temperature: 1.300000 Total energy: -814.347133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.347133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.747133 (E_RNA) where: Base-Base interactions energy: -450.689 where: short stacking energy: -177.225 Base-Backbone interact. energy: -0.563 local terms energy: -224.494525 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: -138.600 (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: 245 Temperature: 1.350000 Total energy: -722.491696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.491696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.691696 (E_RNA) where: Base-Base interactions energy: -393.297 where: short stacking energy: -173.110 Base-Backbone interact. energy: -1.829 local terms energy: -208.565044 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -47.922 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: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1099.414759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.414759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.414759 (E_RNA) where: Base-Base interactions energy: -657.979 where: short stacking energy: -288.544 Base-Backbone interact. energy: -1.146 local terms energy: -296.289671 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -64.183 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -83.521 Dist. restrs. and SS energy: -144.000 (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: 246 Temperature: 0.950000 Total energy: -1079.070602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.070602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.870602 (E_RNA) where: Base-Base interactions energy: -643.507 where: short stacking energy: -282.106 Base-Backbone interact. energy: -1.087 local terms energy: -292.276853 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -55.160 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -79.558 Dist. restrs. and SS energy: -142.200 (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: 246 Temperature: 1.000000 Total energy: -1004.837387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.837387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.637387 (E_RNA) where: Base-Base interactions energy: -592.267 where: short stacking energy: -243.572 Base-Backbone interact. energy: -2.518 local terms energy: -267.852645 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -62.176 Dist. restrs. and SS energy: -142.200 (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: 246 Temperature: 1.050000 Total energy: -986.238562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.238562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.238562 (E_RNA) where: Base-Base interactions energy: -572.056 where: short stacking energy: -263.818 Base-Backbone interact. energy: -1.034 local terms energy: -269.148299 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -60.053 flat angles P-C4'-P energy: -43.962 tors. eta vs tors. theta energy: -74.855 Dist. restrs. and SS energy: -144.000 (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: 246 Temperature: 1.100000 Total energy: -955.352141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.352141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.952141 (E_RNA) where: Base-Base interactions energy: -535.847 where: short stacking energy: -235.062 Base-Backbone interact. energy: -2.800 local terms energy: -276.304957 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -69.444 Dist. restrs. and SS energy: -140.400 (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: 246 Temperature: 1.150000 Total energy: -902.049436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.049436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.649436 (E_RNA) where: Base-Base interactions energy: -510.323 where: short stacking energy: -226.878 Base-Backbone interact. energy: -2.230 local terms energy: -249.096318 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -61.592 Dist. restrs. and SS energy: -140.400 (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: 246 Temperature: 1.200000 Total energy: -894.003634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.003634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.803634 (E_RNA) where: Base-Base interactions energy: -518.604 where: short stacking energy: -225.335 Base-Backbone interact. energy: -2.095 local terms energy: -231.105130 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -57.448 Dist. restrs. and SS energy: -142.200 (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: 246 Temperature: 1.250000 Total energy: -896.464442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.464442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.264442 (E_RNA) where: Base-Base interactions energy: -519.772 where: short stacking energy: -215.445 Base-Backbone interact. energy: 0.614 local terms energy: -235.105656 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: -142.200 (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: 246 Temperature: 1.300000 Total energy: -820.456474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.456474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.256474 (E_RNA) where: Base-Base interactions energy: -471.115 where: short stacking energy: -196.031 Base-Backbone interact. energy: -0.651 local terms energy: -206.490872 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: -142.200 (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: 246 Temperature: 1.350000 Total energy: -699.831537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.831537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.031537 (E_RNA) where: Base-Base interactions energy: -390.328 where: short stacking energy: -159.026 Base-Backbone interact. energy: -2.556 local terms energy: -188.148001 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -31.734 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: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1070.874176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.874176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.874176 (E_RNA) where: Base-Base interactions energy: -628.811 where: short stacking energy: -276.554 Base-Backbone interact. energy: -2.169 local terms energy: -295.893823 where: bonds (distance) C4'-P energy: -56.324 bonds (distance) P-C4' energy: -59.677 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -79.834 Dist. restrs. and SS energy: -144.000 (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: 247 Temperature: 0.950000 Total energy: -1057.456753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.456753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.856753 (E_RNA) where: Base-Base interactions energy: -636.077 where: short stacking energy: -282.330 Base-Backbone interact. energy: -1.850 local terms energy: -280.929918 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -77.828 Dist. restrs. and SS energy: -138.600 (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: 247 Temperature: 1.000000 Total energy: -989.575930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.575930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.175930 (E_RNA) where: Base-Base interactions energy: -579.303 where: short stacking energy: -255.986 Base-Backbone interact. energy: -0.653 local terms energy: -269.219601 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -61.637 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: -140.400 (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: 247 Temperature: 1.050000 Total energy: -979.471156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.471156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.071156 (E_RNA) where: Base-Base interactions energy: -572.505 where: short stacking energy: -261.136 Base-Backbone interact. energy: 2.057 local terms energy: -268.622660 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -56.551 flat angles C4'-P-C4' energy: -62.146 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -60.800 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -958.258505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.258505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.658505 (E_RNA) where: Base-Base interactions energy: -585.134 where: short stacking energy: -265.082 Base-Backbone interact. energy: 1.325 local terms energy: -235.850187 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -65.161 Dist. restrs. and SS energy: -138.600 (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: 247 Temperature: 1.150000 Total energy: -894.727876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.727876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.527876 (E_RNA) where: Base-Base interactions energy: -514.296 where: short stacking energy: -235.073 Base-Backbone interact. energy: 0.129 local terms energy: -238.360607 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -60.953 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -58.849 Dist. restrs. and SS energy: -142.200 (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: 247 Temperature: 1.200000 Total energy: -897.848354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.848354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.448354 (E_RNA) where: Base-Base interactions energy: -527.125 where: short stacking energy: -217.074 Base-Backbone interact. energy: -0.661 local terms energy: -229.662869 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -61.980 Dist. restrs. and SS energy: -140.400 (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: 247 Temperature: 1.250000 Total energy: -863.264229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.264229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.864229 (E_RNA) where: Base-Base interactions energy: -500.030 where: short stacking energy: -218.808 Base-Backbone interact. energy: 1.678 local terms energy: -224.512961 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: -140.400 (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: 247 Temperature: 1.300000 Total energy: -841.099868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.099868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.899868 (E_RNA) where: Base-Base interactions energy: -486.165 where: short stacking energy: -195.064 Base-Backbone interact. energy: -1.317 local terms energy: -211.417685 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: -142.200 (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: 247 Temperature: 1.350000 Total energy: -727.049796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.049796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.049796 (E_RNA) where: Base-Base interactions energy: -409.813 where: short stacking energy: -171.004 Base-Backbone interact. energy: 0.104 local terms energy: -200.340385 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -36.409 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: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1098.408746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.408746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.408746 (E_RNA) where: Base-Base interactions energy: -661.075 where: short stacking energy: -296.520 Base-Backbone interact. energy: -2.172 local terms energy: -291.161048 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -77.851 Dist. restrs. and SS energy: -144.000 (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: 248 Temperature: 0.950000 Total energy: -1073.920056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.920056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.720056 (E_RNA) where: Base-Base interactions energy: -636.122 where: short stacking energy: -267.861 Base-Backbone interact. energy: 3.246 local terms energy: -298.844297 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -59.987 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -78.619 Dist. restrs. and SS energy: -142.200 (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: 248 Temperature: 1.000000 Total energy: -991.444616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.444616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.244616 (E_RNA) where: Base-Base interactions energy: -584.005 where: short stacking energy: -231.115 Base-Backbone interact. energy: -3.665 local terms energy: -261.574813 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: -142.200 (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: 248 Temperature: 1.050000 Total energy: -968.881792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.881792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.881792 (E_RNA) where: Base-Base interactions energy: -555.812 where: short stacking energy: -253.612 Base-Backbone interact. energy: -0.303 local terms energy: -268.767234 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -63.538 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -62.590 Dist. restrs. and SS energy: -144.000 (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: 248 Temperature: 1.100000 Total energy: -953.455631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.455631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.055631 (E_RNA) where: Base-Base interactions energy: -539.313 where: short stacking energy: -238.855 Base-Backbone interact. energy: -0.279 local terms energy: -273.463744 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -76.505 Dist. restrs. and SS energy: -140.400 (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: 248 Temperature: 1.150000 Total energy: -915.678795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.678795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.478795 (E_RNA) where: Base-Base interactions energy: -543.886 where: short stacking energy: -231.582 Base-Backbone interact. energy: 0.196 local terms energy: -229.788814 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: -142.200 (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: 248 Temperature: 1.200000 Total energy: -879.760700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.760700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.360700 (E_RNA) where: Base-Base interactions energy: -505.572 where: short stacking energy: -217.434 Base-Backbone interact. energy: -2.900 local terms energy: -230.888935 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -53.718 Dist. restrs. and SS energy: -140.400 (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: 248 Temperature: 1.250000 Total energy: -860.751853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.751853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.551853 (E_RNA) where: Base-Base interactions energy: -495.339 where: short stacking energy: -192.339 Base-Backbone interact. energy: -1.233 local terms energy: -221.980331 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: -142.200 (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: 248 Temperature: 1.300000 Total energy: -834.857673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.857673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.857673 (E_RNA) where: Base-Base interactions energy: -482.687 where: short stacking energy: -214.006 Base-Backbone interact. energy: -1.096 local terms energy: -207.074403 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: -144.000 (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: 248 Temperature: 1.350000 Total energy: -740.147722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.147722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.747722 (E_RNA) where: Base-Base interactions energy: -412.101 where: short stacking energy: -176.317 Base-Backbone interact. energy: -2.712 local terms energy: -202.934025 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -36.056 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: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1103.225737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.225737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.025737 (E_RNA) where: Base-Base interactions energy: -663.577 where: short stacking energy: -284.385 Base-Backbone interact. energy: -0.564 local terms energy: -296.884665 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -65.574 flat angles P-C4'-P energy: -48.439 tors. eta vs tors. theta energy: -75.332 Dist. restrs. and SS energy: -142.200 (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: 249 Temperature: 0.950000 Total energy: -1082.955056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.955056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.755056 (E_RNA) where: Base-Base interactions energy: -649.362 where: short stacking energy: -286.090 Base-Backbone interact. energy: 0.939 local terms energy: -292.332801 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -63.158 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -83.134 Dist. restrs. and SS energy: -142.200 (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: 249 Temperature: 1.000000 Total energy: -971.531651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.531651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.131651 (E_RNA) where: Base-Base interactions energy: -574.878 where: short stacking energy: -254.474 Base-Backbone interact. energy: -2.008 local terms energy: -254.245855 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -67.864 Dist. restrs. and SS energy: -140.400 (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: 249 Temperature: 1.050000 Total energy: -968.254295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.254295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.054295 (E_RNA) where: Base-Base interactions energy: -565.001 where: short stacking energy: -262.299 Base-Backbone interact. energy: -0.750 local terms energy: -260.303036 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -64.808 Dist. restrs. and SS energy: -142.200 (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: 249 Temperature: 1.100000 Total energy: -964.195128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.195128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.195128 (E_RNA) where: Base-Base interactions energy: -569.399 where: short stacking energy: -243.746 Base-Backbone interact. energy: -1.459 local terms energy: -249.336959 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: -144.000 (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: 249 Temperature: 1.150000 Total energy: -882.182699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.182699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.182699 (E_RNA) where: Base-Base interactions energy: -510.596 where: short stacking energy: -218.920 Base-Backbone interact. energy: -1.817 local terms energy: -225.769267 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -60.543 Dist. restrs. and SS energy: -144.000 (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: -877.025928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.025928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.025928 (E_RNA) where: Base-Base interactions energy: -518.612 where: short stacking energy: -216.046 Base-Backbone interact. energy: -0.408 local terms energy: -214.006250 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: -144.000 (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: 249 Temperature: 1.250000 Total energy: -859.659388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.659388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.259388 (E_RNA) where: Base-Base interactions energy: -494.998 where: short stacking energy: -202.873 Base-Backbone interact. energy: -2.397 local terms energy: -221.863928 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: -140.400 (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: 249 Temperature: 1.300000 Total energy: -842.788431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.788431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.788431 (E_RNA) where: Base-Base interactions energy: -480.059 where: short stacking energy: -199.532 Base-Backbone interact. energy: 0.552 local terms energy: -219.280999 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: -144.000 (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: 249 Temperature: 1.350000 Total energy: -709.550510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.550510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.950510 (E_RNA) where: Base-Base interactions energy: -394.690 where: short stacking energy: -179.489 Base-Backbone interact. energy: -0.514 local terms energy: -193.747037 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: -120.600 (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: 250 Temperature: 0.900000 Total energy: -1093.184461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.184461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.184461 (E_RNA) where: Base-Base interactions energy: -640.105 where: short stacking energy: -288.416 Base-Backbone interact. energy: -1.142 local terms energy: -307.937665 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -59.003 flat angles C4'-P-C4' energy: -65.351 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -83.201 Dist. restrs. and SS energy: -144.000 (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: 250 Temperature: 0.950000 Total energy: -1083.932192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.932192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.932192 (E_RNA) where: Base-Base interactions energy: -649.283 where: short stacking energy: -274.176 Base-Backbone interact. energy: -1.519 local terms energy: -289.130648 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -63.513 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -80.536 Dist. restrs. and SS energy: -144.000 (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: 250 Temperature: 1.000000 Total energy: -988.855936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.855936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.655936 (E_RNA) where: Base-Base interactions energy: -583.340 where: short stacking energy: -248.074 Base-Backbone interact. energy: -1.316 local terms energy: -261.999528 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -57.507 Dist. restrs. and SS energy: -142.200 (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: 250 Temperature: 1.050000 Total energy: -969.641978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.641978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.241978 (E_RNA) where: Base-Base interactions energy: -563.196 where: short stacking energy: -245.257 Base-Backbone interact. energy: -0.803 local terms energy: -265.242929 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -65.259 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -970.022810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.022810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.422810 (E_RNA) where: Base-Base interactions energy: -573.158 where: short stacking energy: -239.943 Base-Backbone interact. energy: 6.164 local terms energy: -264.428744 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -67.555 Dist. restrs. and SS energy: -138.600 (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: 250 Temperature: 1.150000 Total energy: -886.369336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.369336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.369336 (E_RNA) where: Base-Base interactions energy: -512.610 where: short stacking energy: -231.895 Base-Backbone interact. energy: -2.411 local terms energy: -227.347966 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -58.059 Dist. restrs. and SS energy: -144.000 (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: 250 Temperature: 1.200000 Total energy: -876.996303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.996303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.596303 (E_RNA) where: Base-Base interactions energy: -510.991 where: short stacking energy: -222.836 Base-Backbone interact. energy: -1.371 local terms energy: -224.234584 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -54.997 Dist. restrs. and SS energy: -140.400 (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: 250 Temperature: 1.250000 Total energy: -869.609760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.609760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.209760 (E_RNA) where: Base-Base interactions energy: -500.934 where: short stacking energy: -203.802 Base-Backbone interact. energy: -0.917 local terms energy: -227.358610 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: -140.400 (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: 250 Temperature: 1.300000 Total energy: -812.452714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.452714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.852714 (E_RNA) where: Base-Base interactions energy: -459.172 where: short stacking energy: -191.563 Base-Backbone interact. energy: 1.210 local terms energy: -215.891233 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: -138.600 (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: 250 Temperature: 1.350000 Total energy: -707.177468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.177468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.377468 (E_RNA) where: Base-Base interactions energy: -398.017 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.037 local terms energy: -190.323896 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: -118.800 (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: 251 Temperature: 0.900000 Total energy: -1103.388104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.388104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.188104 (E_RNA) where: Base-Base interactions energy: -663.886 where: short stacking energy: -285.836 Base-Backbone interact. energy: -2.552 local terms energy: -294.750023 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -61.631 flat angles P-C4'-P energy: -44.856 tors. eta vs tors. theta energy: -87.299 Dist. restrs. and SS energy: -142.200 (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: 251 Temperature: 0.950000 Total energy: -1084.749349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.749349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.349349 (E_RNA) where: Base-Base interactions energy: -658.287 where: short stacking energy: -269.790 Base-Backbone interact. energy: -2.452 local terms energy: -283.609608 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -74.888 Dist. restrs. and SS energy: -140.400 (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: 251 Temperature: 1.000000 Total energy: -996.036248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.036248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.836248 (E_RNA) where: Base-Base interactions energy: -570.962 where: short stacking energy: -264.123 Base-Backbone interact. energy: -1.879 local terms energy: -280.995091 where: bonds (distance) C4'-P energy: -55.591 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -40.754 tors. eta vs tors. theta energy: -70.820 Dist. restrs. and SS energy: -142.200 (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: 251 Temperature: 1.050000 Total energy: -963.039939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.039939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.839939 (E_RNA) where: Base-Base interactions energy: -564.513 where: short stacking energy: -256.914 Base-Backbone interact. energy: -0.676 local terms energy: -255.651795 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -67.066 Dist. restrs. and SS energy: -142.200 (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: 251 Temperature: 1.100000 Total energy: -957.236560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.236560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.036560 (E_RNA) where: Base-Base interactions energy: -562.270 where: short stacking energy: -242.795 Base-Backbone interact. energy: -0.379 local terms energy: -252.387353 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -63.549 Dist. restrs. and SS energy: -142.200 (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: 251 Temperature: 1.150000 Total energy: -895.056116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.056116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.856116 (E_RNA) where: Base-Base interactions energy: -518.168 where: short stacking energy: -223.134 Base-Backbone interact. energy: -0.901 local terms energy: -233.786950 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: -142.200 (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: 251 Temperature: 1.200000 Total energy: -868.866517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.866517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.466517 (E_RNA) where: Base-Base interactions energy: -483.553 where: short stacking energy: -204.619 Base-Backbone interact. energy: -2.746 local terms energy: -242.167863 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: -140.400 (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: 251 Temperature: 1.250000 Total energy: -861.109135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.109135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.309135 (E_RNA) where: Base-Base interactions energy: -501.206 where: short stacking energy: -217.131 Base-Backbone interact. energy: -0.376 local terms energy: -222.727854 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: -136.800 (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: 251 Temperature: 1.300000 Total energy: -820.413039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.413039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.613039 (E_RNA) where: Base-Base interactions energy: -470.846 where: short stacking energy: -175.807 Base-Backbone interact. energy: -0.009 local terms energy: -212.758168 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: -136.800 (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: 251 Temperature: 1.350000 Total energy: -694.613126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.613126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.013126 (E_RNA) where: Base-Base interactions energy: -379.998 where: short stacking energy: -174.192 Base-Backbone interact. energy: -1.141 local terms energy: -192.873481 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -25.510 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: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1105.950210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.950210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.950210 (E_RNA) where: Base-Base interactions energy: -673.988 where: short stacking energy: -280.648 Base-Backbone interact. energy: -0.737 local terms energy: -287.225595 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -59.901 flat angles P-C4'-P energy: -44.262 tors. eta vs tors. theta energy: -76.839 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1088.152762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.152762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.952762 (E_RNA) where: Base-Base interactions energy: -651.900 where: short stacking energy: -274.461 Base-Backbone interact. energy: 0.133 local terms energy: -294.186252 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -62.765 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -83.743 Dist. restrs. and SS energy: -142.200 (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: 252 Temperature: 1.000000 Total energy: -1006.086916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.086916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.086916 (E_RNA) where: Base-Base interactions energy: -583.150 where: short stacking energy: -247.614 Base-Backbone interact. energy: -1.170 local terms energy: -277.766884 where: bonds (distance) C4'-P energy: -58.332 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -66.794 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -972.258852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.258852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.258852 (E_RNA) where: Base-Base interactions energy: -558.131 where: short stacking energy: -258.116 Base-Backbone interact. energy: 1.126 local terms energy: -271.253758 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -59.390 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: -144.000 (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: 252 Temperature: 1.100000 Total energy: -937.916790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.916790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.916790 (E_RNA) where: Base-Base interactions energy: -535.579 where: short stacking energy: -239.704 Base-Backbone interact. energy: -1.045 local terms energy: -257.292196 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -69.893 Dist. restrs. and SS energy: -144.000 (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: 252 Temperature: 1.150000 Total energy: -923.226604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.226604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.026604 (E_RNA) where: Base-Base interactions energy: -541.747 where: short stacking energy: -229.754 Base-Backbone interact. energy: -1.170 local terms energy: -238.109291 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -44.637 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: -142.200 (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: 252 Temperature: 1.200000 Total energy: -847.379483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.379483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.179483 (E_RNA) where: Base-Base interactions energy: -479.778 where: short stacking energy: -204.280 Base-Backbone interact. energy: 3.295 local terms energy: -228.696391 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -55.275 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: -142.200 (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: 252 Temperature: 1.250000 Total energy: -865.800756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.800756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.600756 (E_RNA) where: Base-Base interactions energy: -497.160 where: short stacking energy: -218.880 Base-Backbone interact. energy: 1.778 local terms energy: -228.218678 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -54.762 Dist. restrs. and SS energy: -142.200 (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: 252 Temperature: 1.300000 Total energy: -813.812235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.812235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.612235 (E_RNA) where: Base-Base interactions energy: -461.977 where: short stacking energy: -182.467 Base-Backbone interact. energy: -0.736 local terms energy: -208.899526 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: -142.200 (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: 252 Temperature: 1.350000 Total energy: -670.230054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.230054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.830054 (E_RNA) where: Base-Base interactions energy: -367.011 where: short stacking energy: -164.745 Base-Backbone interact. energy: 1.686 local terms energy: -200.505652 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -39.249 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: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1105.860215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.860215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.660215 (E_RNA) where: Base-Base interactions energy: -661.910 where: short stacking energy: -278.166 Base-Backbone interact. energy: -0.995 local terms energy: -300.755639 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -59.915 flat angles C4'-P-C4' energy: -64.841 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -81.915 Dist. restrs. and SS energy: -142.200 (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: 253 Temperature: 0.950000 Total energy: -1088.585496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.585496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.185496 (E_RNA) where: Base-Base interactions energy: -660.221 where: short stacking energy: -286.259 Base-Backbone interact. energy: -1.425 local terms energy: -286.539829 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -63.906 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -79.875 Dist. restrs. and SS energy: -140.400 (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: 253 Temperature: 1.000000 Total energy: -995.556720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.556720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.356720 (E_RNA) where: Base-Base interactions energy: -586.583 where: short stacking energy: -257.850 Base-Backbone interact. energy: 0.878 local terms energy: -267.651608 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -70.091 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -979.454382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.454382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.054382 (E_RNA) where: Base-Base interactions energy: -577.520 where: short stacking energy: -260.143 Base-Backbone interact. energy: -0.675 local terms energy: -260.859749 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -45.168 tors. eta vs tors. theta energy: -74.262 Dist. restrs. and SS energy: -140.400 (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: 253 Temperature: 1.100000 Total energy: -956.523686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.523686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.523686 (E_RNA) where: Base-Base interactions energy: -563.821 where: short stacking energy: -240.170 Base-Backbone interact. energy: -1.143 local terms energy: -247.559833 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: -144.000 (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: 253 Temperature: 1.150000 Total energy: -938.975753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.975753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.975753 (E_RNA) where: Base-Base interactions energy: -525.502 where: short stacking energy: -234.808 Base-Backbone interact. energy: -1.429 local terms energy: -268.044649 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -63.935 Dist. restrs. and SS energy: -144.000 (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: 253 Temperature: 1.200000 Total energy: -882.781892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.781892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.581892 (E_RNA) where: Base-Base interactions energy: -510.923 where: short stacking energy: -226.300 Base-Backbone interact. energy: -0.446 local terms energy: -229.212308 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: -142.200 (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: 253 Temperature: 1.250000 Total energy: -843.795247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.795247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.195247 (E_RNA) where: Base-Base interactions energy: -494.237 where: short stacking energy: -212.914 Base-Backbone interact. energy: -2.372 local terms energy: -208.585845 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: -138.600 (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: 253 Temperature: 1.300000 Total energy: -825.746182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.746182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.546182 (E_RNA) where: Base-Base interactions energy: -471.019 where: short stacking energy: -196.580 Base-Backbone interact. energy: 0.293 local terms energy: -212.820185 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: -142.200 (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: 253 Temperature: 1.350000 Total energy: -673.494065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.494065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.894065 (E_RNA) where: Base-Base interactions energy: -351.326 where: short stacking energy: -161.534 Base-Backbone interact. energy: 0.967 local terms energy: -202.535403 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -35.534 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: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1088.634619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.634619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.434619 (E_RNA) where: Base-Base interactions energy: -648.487 where: short stacking energy: -282.857 Base-Backbone interact. energy: -1.856 local terms energy: -296.091379 where: bonds (distance) C4'-P energy: -61.575 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -59.340 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -84.385 Dist. restrs. and SS energy: -142.200 (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: 254 Temperature: 0.950000 Total energy: -1086.109222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.109222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.709222 (E_RNA) where: Base-Base interactions energy: -660.992 where: short stacking energy: -278.368 Base-Backbone interact. energy: -1.820 local terms energy: -282.897216 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -58.222 flat angles C4'-P-C4' energy: -61.949 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -77.767 Dist. restrs. and SS energy: -140.400 (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: 254 Temperature: 1.000000 Total energy: -1023.336111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.336111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.136111 (E_RNA) where: Base-Base interactions energy: -610.485 where: short stacking energy: -279.718 Base-Backbone interact. energy: -0.915 local terms energy: -269.736620 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -57.277 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -69.309 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -980.899495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.899495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.699495 (E_RNA) where: Base-Base interactions energy: -574.818 where: short stacking energy: -258.601 Base-Backbone interact. energy: -0.156 local terms energy: -263.725399 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -59.594 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -68.306 Dist. restrs. and SS energy: -142.200 (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: 254 Temperature: 1.100000 Total energy: -968.654936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.654936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.654936 (E_RNA) where: Base-Base interactions energy: -582.194 where: short stacking energy: -253.295 Base-Backbone interact. energy: -0.672 local terms energy: -241.788010 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -63.566 Dist. restrs. and SS energy: -144.000 (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: 254 Temperature: 1.150000 Total energy: -919.071852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.071852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.071852 (E_RNA) where: Base-Base interactions energy: -523.891 where: short stacking energy: -218.478 Base-Backbone interact. energy: -0.523 local terms energy: -250.657263 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -59.068 Dist. restrs. and SS energy: -144.000 (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: 254 Temperature: 1.200000 Total energy: -883.217462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.217462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.017462 (E_RNA) where: Base-Base interactions energy: -513.905 where: short stacking energy: -223.337 Base-Backbone interact. energy: 1.224 local terms energy: -228.336161 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -60.996 Dist. restrs. and SS energy: -142.200 (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: 254 Temperature: 1.250000 Total energy: -856.709974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.709974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.509974 (E_RNA) where: Base-Base interactions energy: -485.441 where: short stacking energy: -201.299 Base-Backbone interact. energy: 0.464 local terms energy: -229.532462 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: -142.200 (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: 254 Temperature: 1.300000 Total energy: -811.346588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.346588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.346588 (E_RNA) where: Base-Base interactions energy: -465.390 where: short stacking energy: -189.139 Base-Backbone interact. energy: -0.947 local terms energy: -201.010145 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: -144.000 (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: 254 Temperature: 1.350000 Total energy: -668.689540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.689540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489540 (E_RNA) where: Base-Base interactions energy: -363.210 where: short stacking energy: -152.120 Base-Backbone interact. energy: -2.504 local terms energy: -196.776003 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -32.340 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: 255 Temperature: 0.900000 Total energy: -1085.293487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.293487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.293487 (E_RNA) where: Base-Base interactions energy: -655.583 where: short stacking energy: -289.362 Base-Backbone interact. energy: -1.718 local terms energy: -283.992528 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -79.414 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1088.813150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.813150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.613150 (E_RNA) where: Base-Base interactions energy: -654.517 where: short stacking energy: -274.395 Base-Backbone interact. energy: -2.583 local terms energy: -289.512315 where: bonds (distance) C4'-P energy: -55.193 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -62.959 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -82.877 Dist. restrs. and SS energy: -142.200 (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: 255 Temperature: 1.000000 Total energy: -1014.442426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.442426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.442426 (E_RNA) where: Base-Base interactions energy: -591.148 where: short stacking energy: -257.207 Base-Backbone interact. energy: -0.899 local terms energy: -278.395073 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -71.110 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -974.425731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.425731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.425731 (E_RNA) where: Base-Base interactions energy: -573.006 where: short stacking energy: -252.954 Base-Backbone interact. energy: -0.330 local terms energy: -257.090044 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -61.311 Dist. restrs. and SS energy: -144.000 (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: 255 Temperature: 1.100000 Total energy: -953.730910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.730910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.730910 (E_RNA) where: Base-Base interactions energy: -540.876 where: short stacking energy: -243.835 Base-Backbone interact. energy: -0.926 local terms energy: -267.929123 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -64.793 Dist. restrs. and SS energy: -144.000 (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: 255 Temperature: 1.150000 Total energy: -939.199059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.199059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.599059 (E_RNA) where: Base-Base interactions energy: -544.239 where: short stacking energy: -228.823 Base-Backbone interact. energy: 1.771 local terms energy: -258.130966 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -57.933 Dist. restrs. and SS energy: -138.600 (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: 255 Temperature: 1.200000 Total energy: -884.134156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.134156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.734156 (E_RNA) where: Base-Base interactions energy: -511.920 where: short stacking energy: -218.742 Base-Backbone interact. energy: 0.246 local terms energy: -232.059943 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: -140.400 (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: 255 Temperature: 1.250000 Total energy: -849.634383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.634383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.634383 (E_RNA) where: Base-Base interactions energy: -483.895 where: short stacking energy: -205.756 Base-Backbone interact. energy: 3.176 local terms energy: -224.915812 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: -144.000 (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: 255 Temperature: 1.300000 Total energy: -807.422964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.422964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.422964 (E_RNA) where: Base-Base interactions energy: -446.656 where: short stacking energy: -178.011 Base-Backbone interact. energy: -1.007 local terms energy: -215.759962 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: -144.000 (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: 255 Temperature: 1.350000 Total energy: -638.303022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.303022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.703022 (E_RNA) where: Base-Base interactions energy: -356.715 where: short stacking energy: -136.227 Base-Backbone interact. energy: -0.565 local terms energy: -169.423262 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -18.811 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: 256 Temperature: 0.900000 Total energy: -1099.994434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.994434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.594434 (E_RNA) where: Base-Base interactions energy: -667.022 where: short stacking energy: -290.400 Base-Backbone interact. energy: -1.282 local terms energy: -291.290422 where: bonds (distance) C4'-P energy: -57.096 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -79.904 Dist. restrs. and SS energy: -140.400 (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: 256 Temperature: 0.950000 Total energy: -1077.587205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.587205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.587205 (E_RNA) where: Base-Base interactions energy: -656.485 where: short stacking energy: -275.990 Base-Backbone interact. energy: -0.451 local terms energy: -276.650523 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -78.683 Dist. restrs. and SS energy: -144.000 (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: 256 Temperature: 1.000000 Total energy: -1020.219660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.219660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.419660 (E_RNA) where: Base-Base interactions energy: -610.057 where: short stacking energy: -272.522 Base-Backbone interact. energy: -2.058 local terms energy: -271.305202 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -45.106 tors. eta vs tors. theta energy: -75.770 Dist. restrs. and SS energy: -136.800 (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: 256 Temperature: 1.050000 Total energy: -970.432132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.432132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.432132 (E_RNA) where: Base-Base interactions energy: -579.858 where: short stacking energy: -253.979 Base-Backbone interact. energy: 0.007 local terms energy: -246.581220 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -66.242 Dist. restrs. and SS energy: -144.000 (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: 256 Temperature: 1.100000 Total energy: -960.032802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.032802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.832802 (E_RNA) where: Base-Base interactions energy: -556.433 where: short stacking energy: -258.500 Base-Backbone interact. energy: -1.068 local terms energy: -260.331358 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: -142.200 (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: 256 Temperature: 1.150000 Total energy: -913.822311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.822311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.622311 (E_RNA) where: Base-Base interactions energy: -535.756 where: short stacking energy: -223.939 Base-Backbone interact. energy: -1.848 local terms energy: -234.019076 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -70.571 Dist. restrs. and SS energy: -142.200 (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: 256 Temperature: 1.200000 Total energy: -869.036837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.036837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.836837 (E_RNA) where: Base-Base interactions energy: -508.839 where: short stacking energy: -207.884 Base-Backbone interact. energy: 0.966 local terms energy: -218.963564 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -58.323 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: -142.200 (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: 256 Temperature: 1.250000 Total energy: -847.694427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.694427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.894427 (E_RNA) where: Base-Base interactions energy: -482.173 where: short stacking energy: -198.980 Base-Backbone interact. energy: -2.527 local terms energy: -226.194720 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: -136.800 (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: 256 Temperature: 1.300000 Total energy: -813.602059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.602059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.402059 (E_RNA) where: Base-Base interactions energy: -463.390 where: short stacking energy: -200.211 Base-Backbone interact. energy: -1.121 local terms energy: -206.890620 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: -142.200 (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: 256 Temperature: 1.350000 Total energy: -649.497302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.497302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.097302 (E_RNA) where: Base-Base interactions energy: -373.869 where: short stacking energy: -156.956 Base-Backbone interact. energy: 3.139 local terms energy: -174.367175 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -17.450 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: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1112.266062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.266062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.066062 (E_RNA) where: Base-Base interactions energy: -669.607 where: short stacking energy: -295.681 Base-Backbone interact. energy: -2.946 local terms energy: -297.513506 where: bonds (distance) C4'-P energy: -57.589 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -84.101 Dist. restrs. and SS energy: -142.200 (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: 257 Temperature: 0.950000 Total energy: -1058.341640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.341640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.341640 (E_RNA) where: Base-Base interactions energy: -640.501 where: short stacking energy: -267.310 Base-Backbone interact. energy: -2.506 local terms energy: -271.334395 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -58.248 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -79.690 Dist. restrs. and SS energy: -144.000 (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: 257 Temperature: 1.000000 Total energy: -1010.313034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.313034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.113034 (E_RNA) where: Base-Base interactions energy: -588.270 where: short stacking energy: -263.577 Base-Backbone interact. energy: -1.630 local terms energy: -278.213378 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -71.725 Dist. restrs. and SS energy: -142.200 (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: 257 Temperature: 1.050000 Total energy: -973.771148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.771148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.571148 (E_RNA) where: Base-Base interactions energy: -573.641 where: short stacking energy: -265.461 Base-Backbone interact. energy: -0.068 local terms energy: -257.861490 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -42.266 tors. eta vs tors. theta energy: -69.087 Dist. restrs. and SS energy: -142.200 (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: 257 Temperature: 1.100000 Total energy: -926.253425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.253425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.053425 (E_RNA) where: Base-Base interactions energy: -538.642 where: short stacking energy: -228.396 Base-Backbone interact. energy: 1.269 local terms energy: -246.680093 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: -142.200 (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: 257 Temperature: 1.150000 Total energy: -877.606000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.606000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.806000 (E_RNA) where: Base-Base interactions energy: -505.811 where: short stacking energy: -211.189 Base-Backbone interact. energy: 0.024 local terms energy: -235.019008 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: -136.800 (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: 257 Temperature: 1.200000 Total energy: -872.009938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.009938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.009938 (E_RNA) where: Base-Base interactions energy: -508.071 where: short stacking energy: -212.043 Base-Backbone interact. energy: -0.953 local terms energy: -218.985940 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: -144.000 (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: 257 Temperature: 1.250000 Total energy: -831.372777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.372777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.572777 (E_RNA) where: Base-Base interactions energy: -484.030 where: short stacking energy: -220.580 Base-Backbone interact. energy: 2.428 local terms energy: -212.971358 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: -136.800 (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: 257 Temperature: 1.300000 Total energy: -858.616037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.616037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.216037 (E_RNA) where: Base-Base interactions energy: -493.223 where: short stacking energy: -201.601 Base-Backbone interact. energy: -0.093 local terms energy: -224.899830 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: -140.400 (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: 257 Temperature: 1.350000 Total energy: -712.219522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.219522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.219522 (E_RNA) where: Base-Base interactions energy: -419.145 where: short stacking energy: -186.506 Base-Backbone interact. energy: 2.362 local terms energy: -196.436104 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -43.256 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: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1101.462356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.462356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.462356 (E_RNA) where: Base-Base interactions energy: -659.338 where: short stacking energy: -280.354 Base-Backbone interact. energy: -2.632 local terms energy: -295.491828 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -42.088 tors. eta vs tors. theta energy: -82.821 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1103.544396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.544396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.544396 (E_RNA) where: Base-Base interactions energy: -669.869 where: short stacking energy: -278.484 Base-Backbone interact. energy: -3.667 local terms energy: -286.007856 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -55.903 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -76.839 Dist. restrs. and SS energy: -144.000 (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: 258 Temperature: 1.000000 Total energy: -1001.502705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.502705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.502705 (E_RNA) where: Base-Base interactions energy: -585.686 where: short stacking energy: -262.695 Base-Backbone interact. energy: -1.104 local terms energy: -270.712596 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -71.649 Dist. restrs. and SS energy: -144.000 (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: 258 Temperature: 1.050000 Total energy: -972.843092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.843092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.643092 (E_RNA) where: Base-Base interactions energy: -560.369 where: short stacking energy: -243.943 Base-Backbone interact. energy: -2.691 local terms energy: -267.583066 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -63.107 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -65.374 Dist. restrs. and SS energy: -142.200 (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: 258 Temperature: 1.100000 Total energy: -964.071187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.071187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.871187 (E_RNA) where: Base-Base interactions energy: -571.826 where: short stacking energy: -241.881 Base-Backbone interact. energy: -1.773 local terms energy: -248.272786 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -63.129 Dist. restrs. and SS energy: -142.200 (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: 258 Temperature: 1.150000 Total energy: -886.239761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.239761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.239761 (E_RNA) where: Base-Base interactions energy: -516.850 where: short stacking energy: -220.777 Base-Backbone interact. energy: -0.834 local terms energy: -224.555820 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -55.067 Dist. restrs. and SS energy: -144.000 (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: 258 Temperature: 1.200000 Total energy: -847.523627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.523627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.123627 (E_RNA) where: Base-Base interactions energy: -474.398 where: short stacking energy: -213.785 Base-Backbone interact. energy: 2.372 local terms energy: -235.097898 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: -140.400 (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: 258 Temperature: 1.250000 Total energy: -904.122938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.122938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.922938 (E_RNA) where: Base-Base interactions energy: -543.235 where: short stacking energy: -212.847 Base-Backbone interact. energy: -2.830 local terms energy: -215.857107 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -58.125 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -704.017276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.017276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.017276 (E_RNA) where: Base-Base interactions energy: -393.523 where: short stacking energy: -171.772 Base-Backbone interact. energy: 4.771 local terms energy: -207.265430 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -36.351 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: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -817.156277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.156277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.956277 (E_RNA) where: Base-Base interactions energy: -466.230 where: short stacking energy: -194.584 Base-Backbone interact. energy: -1.397 local terms energy: -207.329145 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: -142.200 (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: 259 Temperature: 0.900000 Total energy: -1103.790419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.790419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.390419 (E_RNA) where: Base-Base interactions energy: -663.557 where: short stacking energy: -292.053 Base-Backbone interact. energy: -1.859 local terms energy: -297.974530 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -65.789 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -85.012 Dist. restrs. and SS energy: -140.400 (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: 259 Temperature: 0.950000 Total energy: -1081.472405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.472405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.472405 (E_RNA) where: Base-Base interactions energy: -652.623 where: short stacking energy: -291.443 Base-Backbone interact. energy: 0.163 local terms energy: -285.011929 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -57.044 flat angles C4'-P-C4' energy: -63.819 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -79.993 Dist. restrs. and SS energy: -144.000 (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: 259 Temperature: 1.000000 Total energy: -994.708674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.708674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.708674 (E_RNA) where: Base-Base interactions energy: -572.152 where: short stacking energy: -245.175 Base-Backbone interact. energy: -0.267 local terms energy: -278.290244 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -59.090 flat angles C4'-P-C4' energy: -64.809 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -68.671 Dist. restrs. and SS energy: -144.000 (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: 259 Temperature: 1.050000 Total energy: -973.443788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.443788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.843788 (E_RNA) where: Base-Base interactions energy: -569.225 where: short stacking energy: -253.633 Base-Backbone interact. energy: -1.227 local terms energy: -264.391720 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: -138.600 (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: 259 Temperature: 1.100000 Total energy: -966.726138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.726138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.726138 (E_RNA) where: Base-Base interactions energy: -579.728 where: short stacking energy: -247.082 Base-Backbone interact. energy: -0.644 local terms energy: -242.354335 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -67.776 Dist. restrs. and SS energy: -144.000 (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: 259 Temperature: 1.150000 Total energy: -879.531511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.531511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.131511 (E_RNA) where: Base-Base interactions energy: -509.965 where: short stacking energy: -204.068 Base-Backbone interact. energy: -1.688 local terms energy: -227.478022 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -54.246 Dist. restrs. and SS energy: -140.400 (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: 259 Temperature: 1.200000 Total energy: -897.596687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.596687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.796687 (E_RNA) where: Base-Base interactions energy: -523.021 where: short stacking energy: -209.518 Base-Backbone interact. energy: 0.172 local terms energy: -237.947304 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -54.016 Dist. restrs. and SS energy: -136.800 (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: 259 Temperature: 1.250000 Total energy: -880.847328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.847328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.647328 (E_RNA) where: Base-Base interactions energy: -506.730 where: short stacking energy: -227.731 Base-Backbone interact. energy: 1.949 local terms energy: -233.866779 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -60.462 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -709.050831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.050831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.450831 (E_RNA) where: Base-Base interactions energy: -395.681 where: short stacking energy: -159.682 Base-Backbone interact. energy: 2.120 local terms energy: -194.889275 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -26.205 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: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -808.661756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.661756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.261756 (E_RNA) where: Base-Base interactions energy: -449.950 where: short stacking energy: -187.486 Base-Backbone interact. energy: 0.095 local terms energy: -218.406470 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: -140.400 (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: 260 Temperature: 0.900000 Total energy: -1092.403287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.403287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.403287 (E_RNA) where: Base-Base interactions energy: -658.822 where: short stacking energy: -262.449 Base-Backbone interact. energy: -2.130 local terms energy: -287.451419 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -58.588 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -43.106 tors. eta vs tors. theta energy: -82.846 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1076.226247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.226247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.226247 (E_RNA) where: Base-Base interactions energy: -650.177 where: short stacking energy: -274.747 Base-Backbone interact. energy: -0.542 local terms energy: -281.507235 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -48.379 tors. eta vs tors. theta energy: -71.476 Dist. restrs. and SS energy: -144.000 (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: 260 Temperature: 1.000000 Total energy: -989.864815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.864815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.264815 (E_RNA) where: Base-Base interactions energy: -589.908 where: short stacking energy: -258.560 Base-Backbone interact. energy: -2.664 local terms energy: -258.692070 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: -138.600 (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: 260 Temperature: 1.050000 Total energy: -1006.519281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.519281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.319281 (E_RNA) where: Base-Base interactions energy: -585.527 where: short stacking energy: -258.640 Base-Backbone interact. energy: -1.933 local terms energy: -276.859478 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -63.863 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -75.567 Dist. restrs. and SS energy: -142.200 (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: 260 Temperature: 1.100000 Total energy: -956.981711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.981711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.381711 (E_RNA) where: Base-Base interactions energy: -571.009 where: short stacking energy: -250.481 Base-Backbone interact. energy: 0.509 local terms energy: -247.881389 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -63.979 Dist. restrs. and SS energy: -138.600 (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: 260 Temperature: 1.150000 Total energy: -906.287070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.287070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.087070 (E_RNA) where: Base-Base interactions energy: -527.569 where: short stacking energy: -205.514 Base-Backbone interact. energy: -0.014 local terms energy: -236.504665 where: bonds (distance) C4'-P energy: -59.234 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: -142.200 (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: 260 Temperature: 1.200000 Total energy: -843.482440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.482440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.482440 (E_RNA) where: Base-Base interactions energy: -486.695 where: short stacking energy: -191.299 Base-Backbone interact. energy: -0.908 local terms energy: -211.879535 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: -144.000 (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: 260 Temperature: 1.250000 Total energy: -866.232976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.232976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.832976 (E_RNA) where: Base-Base interactions energy: -512.477 where: short stacking energy: -213.706 Base-Backbone interact. energy: -0.217 local terms energy: -213.138999 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -55.682 Dist. restrs. and SS energy: -140.400 (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: 260 Temperature: 1.300000 Total energy: -829.407904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.407904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.407904 (E_RNA) where: Base-Base interactions energy: -468.866 where: short stacking energy: -204.740 Base-Backbone interact. energy: 0.086 local terms energy: -225.627543 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: -135.000 (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: 260 Temperature: 1.350000 Total energy: -722.731625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.731625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.931625 (E_RNA) where: Base-Base interactions energy: -420.648 where: short stacking energy: -173.850 Base-Backbone interact. energy: -1.391 local terms energy: -181.892208 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -14.215 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: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1104.461662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.461662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.261662 (E_RNA) where: Base-Base interactions energy: -659.880 where: short stacking energy: -273.452 Base-Backbone interact. energy: -3.275 local terms energy: -299.106199 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -62.859 flat angles P-C4'-P energy: -45.293 tors. eta vs tors. theta energy: -77.226 Dist. restrs. and SS energy: -142.200 (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: 261 Temperature: 0.950000 Total energy: -1079.665487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.665487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.665487 (E_RNA) where: Base-Base interactions energy: -642.762 where: short stacking energy: -286.949 Base-Backbone interact. energy: -2.105 local terms energy: -290.798419 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -68.795 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -87.029 Dist. restrs. and SS energy: -144.000 (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: 261 Temperature: 1.000000 Total energy: -980.769749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.769749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.569749 (E_RNA) where: Base-Base interactions energy: -574.252 where: short stacking energy: -248.879 Base-Backbone interact. energy: -1.304 local terms energy: -263.013551 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -62.463 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -69.542 Dist. restrs. and SS energy: -142.200 (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: 261 Temperature: 1.050000 Total energy: -969.793828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.793828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.593828 (E_RNA) where: Base-Base interactions energy: -572.072 where: short stacking energy: -244.292 Base-Backbone interact. energy: -0.961 local terms energy: -254.561391 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -66.632 Dist. restrs. and SS energy: -142.200 (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: 261 Temperature: 1.100000 Total energy: -944.435525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.435525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.235525 (E_RNA) where: Base-Base interactions energy: -541.874 where: short stacking energy: -239.842 Base-Backbone interact. energy: -0.789 local terms energy: -259.572553 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -68.345 Dist. restrs. and SS energy: -142.200 (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: 261 Temperature: 1.150000 Total energy: -893.058192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.058192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.858192 (E_RNA) where: Base-Base interactions energy: -496.104 where: short stacking energy: -199.468 Base-Backbone interact. energy: -1.450 local terms energy: -253.303374 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -59.954 Dist. restrs. and SS energy: -142.200 (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: 261 Temperature: 1.200000 Total energy: -872.173862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.173862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.973862 (E_RNA) where: Base-Base interactions energy: -492.941 where: short stacking energy: -207.533 Base-Backbone interact. energy: -1.532 local terms energy: -244.501091 where: bonds (distance) C4'-P energy: -54.462 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: -133.200 (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: 261 Temperature: 1.250000 Total energy: -845.216071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.216071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.016071 (E_RNA) where: Base-Base interactions energy: -492.595 where: short stacking energy: -223.013 Base-Backbone interact. energy: -0.318 local terms energy: -210.103923 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -55.813 Dist. restrs. and SS energy: -142.200 (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: -872.789116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.789116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.589116 (E_RNA) where: Base-Base interactions energy: -515.041 where: short stacking energy: -216.932 Base-Backbone interact. energy: 0.143 local terms energy: -215.691198 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: -142.200 (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: 261 Temperature: 1.350000 Total energy: -734.406581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.406581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.806581 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -182.844 Base-Backbone interact. energy: 1.237 local terms energy: -189.723994 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -34.643 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: 262 Temperature: 0.900000 Total energy: -1113.566185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.566185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.566185 (E_RNA) where: Base-Base interactions energy: -673.033 where: short stacking energy: -276.873 Base-Backbone interact. energy: -1.646 local terms energy: -294.887281 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -59.194 flat angles P-C4'-P energy: -51.121 tors. eta vs tors. theta energy: -85.598 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1072.435169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.435169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.435169 (E_RNA) where: Base-Base interactions energy: -654.803 where: short stacking energy: -279.702 Base-Backbone interact. energy: 5.136 local terms energy: -278.767645 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -62.763 flat angles P-C4'-P energy: -48.222 tors. eta vs tors. theta energy: -70.777 Dist. restrs. and SS energy: -144.000 (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: 262 Temperature: 1.000000 Total energy: -996.380334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.380334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.180334 (E_RNA) where: Base-Base interactions energy: -573.593 where: short stacking energy: -269.774 Base-Backbone interact. energy: -1.447 local terms energy: -279.140098 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -61.038 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -71.416 Dist. restrs. and SS energy: -142.200 (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: 262 Temperature: 1.050000 Total energy: -957.159613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.159613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.559613 (E_RNA) where: Base-Base interactions energy: -565.733 where: short stacking energy: -245.018 Base-Backbone interact. energy: -1.390 local terms energy: -251.436572 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -45.023 tors. eta vs tors. theta energy: -64.995 Dist. restrs. and SS energy: -138.600 (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: 262 Temperature: 1.100000 Total energy: -952.008030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.008030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.608030 (E_RNA) where: Base-Base interactions energy: -562.809 where: short stacking energy: -237.426 Base-Backbone interact. energy: -2.388 local terms energy: -246.411415 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: -140.400 (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: 262 Temperature: 1.150000 Total energy: -876.410618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.410618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.210618 (E_RNA) where: Base-Base interactions energy: -512.965 where: short stacking energy: -213.071 Base-Backbone interact. energy: -1.016 local terms energy: -220.229776 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: -142.200 (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: 262 Temperature: 1.200000 Total energy: -889.680633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.680633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.280633 (E_RNA) where: Base-Base interactions energy: -524.164 where: short stacking energy: -214.551 Base-Backbone interact. energy: 1.017 local terms energy: -226.132902 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: -140.400 (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: 262 Temperature: 1.250000 Total energy: -899.043874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.043874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.843874 (E_RNA) where: Base-Base interactions energy: -519.758 where: short stacking energy: -232.101 Base-Backbone interact. energy: -0.657 local terms energy: -236.429368 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: -142.200 (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: 262 Temperature: 1.300000 Total energy: -799.478619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.478619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.278619 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -173.577 Base-Backbone interact. energy: 3.362 local terms energy: -220.227777 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: -142.200 (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: 262 Temperature: 1.350000 Total energy: -663.639919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.639919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.039919 (E_RNA) where: Base-Base interactions energy: -358.196 where: short stacking energy: -133.606 Base-Backbone interact. energy: 2.532 local terms energy: -187.375759 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: -120.600 (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: 263 Temperature: 0.900000 Total energy: -1096.183864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.183864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.183864 (E_RNA) where: Base-Base interactions energy: -656.032 where: short stacking energy: -258.970 Base-Backbone interact. energy: -3.681 local terms energy: -292.469876 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -62.930 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -76.395 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1074.050984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.050984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.050984 (E_RNA) where: Base-Base interactions energy: -657.899 where: short stacking energy: -274.024 Base-Backbone interact. energy: 1.536 local terms energy: -273.688397 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -60.816 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -76.700 Dist. restrs. and SS energy: -144.000 (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: 263 Temperature: 1.000000 Total energy: -1002.561082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.561082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.361082 (E_RNA) where: Base-Base interactions energy: -589.558 where: short stacking energy: -264.502 Base-Backbone interact. energy: -0.985 local terms energy: -269.817602 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -74.546 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -991.175546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.175546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.775546 (E_RNA) where: Base-Base interactions energy: -590.104 where: short stacking energy: -261.151 Base-Backbone interact. energy: -1.802 local terms energy: -258.869572 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -69.742 Dist. restrs. and SS energy: -140.400 (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: 263 Temperature: 1.100000 Total energy: -950.857712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.857712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.857712 (E_RNA) where: Base-Base interactions energy: -564.049 where: short stacking energy: -243.095 Base-Backbone interact. energy: -1.221 local terms energy: -241.587955 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -71.909 Dist. restrs. and SS energy: -144.000 (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: 263 Temperature: 1.150000 Total energy: -923.030466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.030466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.630466 (E_RNA) where: Base-Base interactions energy: -541.230 where: short stacking energy: -229.863 Base-Backbone interact. energy: -3.075 local terms energy: -238.325772 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: -140.400 (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: 263 Temperature: 1.200000 Total energy: -852.218277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.218277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.818277 (E_RNA) where: Base-Base interactions energy: -484.412 where: short stacking energy: -205.620 Base-Backbone interact. energy: -0.646 local terms energy: -226.760579 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: -140.400 (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: 263 Temperature: 1.250000 Total energy: -878.583900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.583900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.183900 (E_RNA) where: Base-Base interactions energy: -507.316 where: short stacking energy: -231.522 Base-Backbone interact. energy: -1.130 local terms energy: -229.737160 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -58.234 Dist. restrs. and SS energy: -140.400 (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: -797.956170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.956170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.156170 (E_RNA) where: Base-Base interactions energy: -452.160 where: short stacking energy: -182.075 Base-Backbone interact. energy: -1.606 local terms energy: -207.390391 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: -136.800 (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: 263 Temperature: 1.350000 Total energy: -655.496275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.496275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.096275 (E_RNA) where: Base-Base interactions energy: -341.412 where: short stacking energy: -146.365 Base-Backbone interact. energy: -0.879 local terms energy: -190.805006 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: -122.400 (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: 264 Temperature: 0.900000 Total energy: -1090.635101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.635101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.635101 (E_RNA) where: Base-Base interactions energy: -654.915 where: short stacking energy: -272.195 Base-Backbone interact. energy: 0.232 local terms energy: -291.951803 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -59.480 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -82.130 Dist. restrs. and SS energy: -144.000 (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: 264 Temperature: 0.950000 Total energy: -1081.129496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.129496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.929496 (E_RNA) where: Base-Base interactions energy: -641.201 where: short stacking energy: -286.950 Base-Backbone interact. energy: -3.898 local terms energy: -293.829947 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -48.304 tors. eta vs tors. theta energy: -83.057 Dist. restrs. and SS energy: -142.200 (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: 264 Temperature: 1.000000 Total energy: -1007.167346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.167346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.967346 (E_RNA) where: Base-Base interactions energy: -595.351 where: short stacking energy: -262.673 Base-Backbone interact. energy: 1.522 local terms energy: -271.138184 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -58.243 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -72.509 Dist. restrs. and SS energy: -142.200 (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: 264 Temperature: 1.050000 Total energy: -987.252087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.252087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.052087 (E_RNA) where: Base-Base interactions energy: -577.026 where: short stacking energy: -254.573 Base-Backbone interact. energy: -3.031 local terms energy: -264.994483 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -63.465 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -65.926 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -940.593198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.593198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.593198 (E_RNA) where: Base-Base interactions energy: -538.598 where: short stacking energy: -254.304 Base-Backbone interact. energy: 1.242 local terms energy: -259.237560 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -65.076 Dist. restrs. and SS energy: -144.000 (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: 264 Temperature: 1.150000 Total energy: -912.389719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.389719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.389719 (E_RNA) where: Base-Base interactions energy: -532.235 where: short stacking energy: -231.880 Base-Backbone interact. energy: -1.329 local terms energy: -234.825864 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: -144.000 (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: 264 Temperature: 1.200000 Total energy: -899.145590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.145590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.745590 (E_RNA) where: Base-Base interactions energy: -503.762 where: short stacking energy: -221.526 Base-Backbone interact. energy: -0.063 local terms energy: -254.919985 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: -140.400 (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: 264 Temperature: 1.250000 Total energy: -860.536551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.536551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.336551 (E_RNA) where: Base-Base interactions energy: -489.677 where: short stacking energy: -207.109 Base-Backbone interact. energy: -1.708 local terms energy: -235.951689 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: -133.200 (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: 264 Temperature: 1.300000 Total energy: -787.608184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.608184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.008184 (E_RNA) where: Base-Base interactions energy: -446.141 where: short stacking energy: -196.609 Base-Backbone interact. energy: 1.703 local terms energy: -204.570522 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: -138.600 (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: 264 Temperature: 1.350000 Total energy: -641.036128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.036128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.836128 (E_RNA) where: Base-Base interactions energy: -340.340 where: short stacking energy: -143.561 Base-Backbone interact. energy: 0.052 local terms energy: -185.548272 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -18.285 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: 265 Temperature: 0.900000 Total energy: -1099.173776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.173776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.173776 (E_RNA) where: Base-Base interactions energy: -658.127 where: short stacking energy: -286.304 Base-Backbone interact. energy: -1.456 local terms energy: -295.590426 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -59.597 flat angles P-C4'-P energy: -47.108 tors. eta vs tors. theta energy: -80.118 Dist. restrs. and SS energy: -144.000 (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: 265 Temperature: 0.950000 Total energy: -1082.451071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.451071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.451071 (E_RNA) where: Base-Base interactions energy: -651.890 where: short stacking energy: -284.657 Base-Backbone interact. energy: -1.962 local terms energy: -284.598983 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -44.911 tors. eta vs tors. theta energy: -79.498 Dist. restrs. and SS energy: -144.000 (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: 265 Temperature: 1.000000 Total energy: -997.030562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.030562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.030562 (E_RNA) where: Base-Base interactions energy: -589.227 where: short stacking energy: -264.636 Base-Backbone interact. energy: -1.093 local terms energy: -262.710534 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -68.356 Dist. restrs. and SS energy: -144.000 (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: 265 Temperature: 1.050000 Total energy: -949.128108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.128108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.128108 (E_RNA) where: Base-Base interactions energy: -551.264 where: short stacking energy: -252.662 Base-Backbone interact. energy: -2.259 local terms energy: -251.604717 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: -144.000 (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: 265 Temperature: 1.100000 Total energy: -972.412598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.412598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.212598 (E_RNA) where: Base-Base interactions energy: -562.213 where: short stacking energy: -264.546 Base-Backbone interact. energy: 0.146 local terms energy: -268.144629 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -75.219 Dist. restrs. and SS energy: -142.200 (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: 265 Temperature: 1.150000 Total energy: -928.314124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.314124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.914124 (E_RNA) where: Base-Base interactions energy: -530.149 where: short stacking energy: -226.703 Base-Backbone interact. energy: 0.577 local terms energy: -258.342049 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -64.603 Dist. restrs. and SS energy: -140.400 (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: 265 Temperature: 1.200000 Total energy: -884.789227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.789227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.189227 (E_RNA) where: Base-Base interactions energy: -499.597 where: short stacking energy: -216.271 Base-Backbone interact. energy: -0.514 local terms energy: -246.077968 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -55.672 Dist. restrs. and SS energy: -138.600 (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: 265 Temperature: 1.250000 Total energy: -839.769397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.769397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.769397 (E_RNA) where: Base-Base interactions energy: -477.035 where: short stacking energy: -196.604 Base-Backbone interact. energy: -2.432 local terms energy: -216.303020 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: -144.000 (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: 265 Temperature: 1.300000 Total energy: -840.161134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.161134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.761134 (E_RNA) where: Base-Base interactions energy: -479.642 where: short stacking energy: -204.852 Base-Backbone interact. energy: 0.067 local terms energy: -220.186001 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: -140.400 (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: 265 Temperature: 1.350000 Total energy: -698.255162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.255162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.655162 (E_RNA) where: Base-Base interactions energy: -393.301 where: short stacking energy: -165.164 Base-Backbone interact. energy: -4.072 local terms energy: -189.281600 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -29.092 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: 266 Temperature: 0.900000 Total energy: -1095.457357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.457357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.457357 (E_RNA) where: Base-Base interactions energy: -646.850 where: short stacking energy: -293.293 Base-Backbone interact. energy: -2.150 local terms energy: -302.457677 where: bonds (distance) C4'-P energy: -62.190 bonds (distance) P-C4' energy: -54.239 flat angles C4'-P-C4' energy: -59.943 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -85.900 Dist. restrs. and SS energy: -144.000 (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: 266 Temperature: 0.950000 Total energy: -1065.912883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.912883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.712883 (E_RNA) where: Base-Base interactions energy: -625.095 where: short stacking energy: -268.462 Base-Backbone interact. energy: -1.661 local terms energy: -296.956201 where: bonds (distance) C4'-P energy: -53.095 bonds (distance) P-C4' energy: -63.059 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -83.418 Dist. restrs. and SS energy: -142.200 (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: 266 Temperature: 1.000000 Total energy: -1043.805890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.805890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.805890 (E_RNA) where: Base-Base interactions energy: -613.367 where: short stacking energy: -285.897 Base-Backbone interact. energy: -2.801 local terms energy: -283.637916 where: bonds (distance) C4'-P energy: -59.506 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -77.381 Dist. restrs. and SS energy: -144.000 (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: 266 Temperature: 1.050000 Total energy: -957.537968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.537968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.537968 (E_RNA) where: Base-Base interactions energy: -567.351 where: short stacking energy: -242.079 Base-Backbone interact. energy: 7.902 local terms energy: -254.088773 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -60.718 Dist. restrs. and SS energy: -144.000 (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: 266 Temperature: 1.100000 Total energy: -948.940977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.940977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.740977 (E_RNA) where: Base-Base interactions energy: -558.252 where: short stacking energy: -249.492 Base-Backbone interact. energy: -2.068 local terms energy: -246.420217 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -66.429 Dist. restrs. and SS energy: -142.200 (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: 266 Temperature: 1.150000 Total energy: -889.584266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.584266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.984266 (E_RNA) where: Base-Base interactions energy: -512.317 where: short stacking energy: -224.266 Base-Backbone interact. energy: 0.232 local terms energy: -238.898672 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -57.195 Dist. restrs. and SS energy: -138.600 (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: 266 Temperature: 1.200000 Total energy: -871.735255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.735255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.735255 (E_RNA) where: Base-Base interactions energy: -496.681 where: short stacking energy: -220.550 Base-Backbone interact. energy: -0.591 local terms energy: -230.463360 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -56.060 Dist. restrs. and SS energy: -144.000 (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: -851.499687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.499687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.099687 (E_RNA) where: Base-Base interactions energy: -487.924 where: short stacking energy: -210.362 Base-Backbone interact. energy: -0.906 local terms energy: -222.269763 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -54.248 Dist. restrs. and SS energy: -140.400 (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: 266 Temperature: 1.300000 Total energy: -810.847761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.847761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.447761 (E_RNA) where: Base-Base interactions energy: -464.009 where: short stacking energy: -190.493 Base-Backbone interact. energy: -1.343 local terms energy: -205.095636 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: -140.400 (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: 266 Temperature: 1.350000 Total energy: -689.138412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.138412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.538412 (E_RNA) where: Base-Base interactions energy: -369.464 where: short stacking energy: -142.081 Base-Backbone interact. energy: -1.057 local terms energy: -207.017268 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -29.374 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: 267 Temperature: 0.900000 Total energy: -1085.553413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.553413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.553413 (E_RNA) where: Base-Base interactions energy: -637.679 where: short stacking energy: -274.233 Base-Backbone interact. energy: -3.940 local terms energy: -299.934777 where: bonds (distance) C4'-P energy: -58.403 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -65.674 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -78.581 Dist. restrs. and SS energy: -144.000 (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: 267 Temperature: 0.950000 Total energy: -1065.791052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.791052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.791052 (E_RNA) where: Base-Base interactions energy: -637.611 where: short stacking energy: -256.389 Base-Backbone interact. energy: -2.133 local terms energy: -282.047267 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -74.569 Dist. restrs. and SS energy: -144.000 (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: 267 Temperature: 1.000000 Total energy: -976.289937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.289937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.089937 (E_RNA) where: Base-Base interactions energy: -567.958 where: short stacking energy: -252.137 Base-Backbone interact. energy: 0.469 local terms energy: -266.601096 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -47.503 tors. eta vs tors. theta energy: -63.335 Dist. restrs. and SS energy: -142.200 (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: 267 Temperature: 1.050000 Total energy: -984.913893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.913893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.713893 (E_RNA) where: Base-Base interactions energy: -575.436 where: short stacking energy: -268.413 Base-Backbone interact. energy: 0.291 local terms energy: -267.568486 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -70.878 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -955.429087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.429087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.229087 (E_RNA) where: Base-Base interactions energy: -554.612 where: short stacking energy: -250.674 Base-Backbone interact. energy: 0.511 local terms energy: -259.128212 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -66.737 Dist. restrs. and SS energy: -142.200 (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: 267 Temperature: 1.150000 Total energy: -912.335123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.335123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.935123 (E_RNA) where: Base-Base interactions energy: -518.108 where: short stacking energy: -229.818 Base-Backbone interact. energy: -1.595 local terms energy: -252.231983 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -61.861 Dist. restrs. and SS energy: -140.400 (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: 267 Temperature: 1.200000 Total energy: -873.275295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.275295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.075295 (E_RNA) where: Base-Base interactions energy: -520.470 where: short stacking energy: -214.886 Base-Backbone interact. energy: 0.304 local terms energy: -210.910132 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: -142.200 (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: 267 Temperature: 1.250000 Total energy: -851.219015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.219015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.619015 (E_RNA) where: Base-Base interactions energy: -486.443 where: short stacking energy: -199.685 Base-Backbone interact. energy: -1.694 local terms energy: -224.482199 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -55.866 Dist. restrs. and SS energy: -138.600 (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: 267 Temperature: 1.300000 Total energy: -793.178854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.178854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.178854 (E_RNA) where: Base-Base interactions energy: -448.628 where: short stacking energy: -191.613 Base-Backbone interact. energy: -0.778 local terms energy: -199.773066 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: -144.000 (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: 267 Temperature: 1.350000 Total energy: -732.554403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.554403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.954403 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -164.882 Base-Backbone interact. energy: -1.719 local terms energy: -204.874396 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -36.145 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: 268 Temperature: 0.900000 Total energy: -1102.761945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.761945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.361945 (E_RNA) where: Base-Base interactions energy: -672.230 where: short stacking energy: -282.195 Base-Backbone interact. energy: -1.255 local terms energy: -288.876889 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -58.937 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -78.217 Dist. restrs. and SS energy: -140.400 (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: 268 Temperature: 0.950000 Total energy: -1091.494608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.494608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.294608 (E_RNA) where: Base-Base interactions energy: -673.933 where: short stacking energy: -280.954 Base-Backbone interact. energy: -5.623 local terms energy: -269.738709 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -61.894 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -73.516 Dist. restrs. and SS energy: -142.200 (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: 268 Temperature: 1.000000 Total energy: -1017.223623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.223623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.223623 (E_RNA) where: Base-Base interactions energy: -594.539 where: short stacking energy: -262.316 Base-Backbone interact. energy: -0.375 local terms energy: -278.309885 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -62.864 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -76.382 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -970.393434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.393434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.593434 (E_RNA) where: Base-Base interactions energy: -578.713 where: short stacking energy: -258.361 Base-Backbone interact. energy: -2.005 local terms energy: -252.875323 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -60.379 Dist. restrs. and SS energy: -136.800 (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: 268 Temperature: 1.100000 Total energy: -915.171840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.171840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.971840 (E_RNA) where: Base-Base interactions energy: -526.973 where: short stacking energy: -217.902 Base-Backbone interact. energy: -4.172 local terms energy: -241.827163 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: -142.200 (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: 268 Temperature: 1.150000 Total energy: -915.777740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.777740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.177740 (E_RNA) where: Base-Base interactions energy: -531.438 where: short stacking energy: -224.362 Base-Backbone interact. energy: -0.458 local terms energy: -245.281462 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -65.088 Dist. restrs. and SS energy: -138.600 (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: 268 Temperature: 1.200000 Total energy: -860.411446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.411446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.211446 (E_RNA) where: Base-Base interactions energy: -490.095 where: short stacking energy: -188.359 Base-Backbone interact. energy: 0.294 local terms energy: -228.410039 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: -142.200 (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: 268 Temperature: 1.250000 Total energy: -849.467489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.467489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.067489 (E_RNA) where: Base-Base interactions energy: -475.375 where: short stacking energy: -201.197 Base-Backbone interact. energy: -1.017 local terms energy: -232.676086 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -55.110 Dist. restrs. and SS energy: -140.400 (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: 268 Temperature: 1.300000 Total energy: -818.418673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.418673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.218673 (E_RNA) where: Base-Base interactions energy: -472.470 where: short stacking energy: -202.407 Base-Backbone interact. energy: -0.855 local terms energy: -211.892813 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: -133.200 (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: 268 Temperature: 1.350000 Total energy: -730.047402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.047402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.047402 (E_RNA) where: Base-Base interactions energy: -416.738 where: short stacking energy: -164.906 Base-Backbone interact. energy: -1.061 local terms energy: -195.247697 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -39.168 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: 269 Temperature: 0.900000 Total energy: -1109.474086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.474086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.274086 (E_RNA) where: Base-Base interactions energy: -656.749 where: short stacking energy: -276.149 Base-Backbone interact. energy: -1.475 local terms energy: -309.050525 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -65.198 flat angles P-C4'-P energy: -45.261 tors. eta vs tors. theta energy: -90.122 Dist. restrs. and SS energy: -142.200 (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: 269 Temperature: 0.950000 Total energy: -1101.436687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.436687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.436687 (E_RNA) where: Base-Base interactions energy: -671.583 where: short stacking energy: -281.483 Base-Backbone interact. energy: -0.460 local terms energy: -285.393941 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -60.077 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -85.070 Dist. restrs. and SS energy: -144.000 (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: 269 Temperature: 1.000000 Total energy: -999.151922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.151922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.751922 (E_RNA) where: Base-Base interactions energy: -596.791 where: short stacking energy: -270.391 Base-Backbone interact. energy: -0.849 local terms energy: -261.111340 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -76.909 Dist. restrs. and SS energy: -140.400 (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: 269 Temperature: 1.050000 Total energy: -959.544060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.544060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.544060 (E_RNA) where: Base-Base interactions energy: -553.518 where: short stacking energy: -262.872 Base-Backbone interact. energy: -0.060 local terms energy: -261.966189 where: bonds (distance) C4'-P energy: -54.569 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -71.465 Dist. restrs. and SS energy: -144.000 (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: 269 Temperature: 1.100000 Total energy: -909.584169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.584169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.184169 (E_RNA) where: Base-Base interactions energy: -539.320 where: short stacking energy: -220.050 Base-Backbone interact. energy: -0.358 local terms energy: -229.506600 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: -140.400 (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: 269 Temperature: 1.150000 Total energy: -935.586141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.586141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.386141 (E_RNA) where: Base-Base interactions energy: -537.200 where: short stacking energy: -254.749 Base-Backbone interact. energy: -0.484 local terms energy: -255.702320 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -45.284 tors. eta vs tors. theta energy: -65.910 Dist. restrs. and SS energy: -142.200 (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: 269 Temperature: 1.200000 Total energy: -858.885852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.885852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.685852 (E_RNA) where: Base-Base interactions energy: -499.045 where: short stacking energy: -195.542 Base-Backbone interact. energy: -0.621 local terms energy: -217.019795 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: -142.200 (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: 269 Temperature: 1.250000 Total energy: -850.171926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.171926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.571926 (E_RNA) where: Base-Base interactions energy: -484.758 where: short stacking energy: -202.292 Base-Backbone interact. energy: -1.654 local terms energy: -225.159998 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: -138.600 (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: 269 Temperature: 1.300000 Total energy: -857.837742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.837742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.037742 (E_RNA) where: Base-Base interactions energy: -484.893 where: short stacking energy: -223.784 Base-Backbone interact. energy: 0.897 local terms energy: -237.041480 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -53.386 Dist. restrs. and SS energy: -136.800 (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: 269 Temperature: 1.350000 Total energy: -728.594358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.594358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.994358 (E_RNA) where: Base-Base interactions energy: -400.131 where: short stacking energy: -172.900 Base-Backbone interact. energy: 0.163 local terms energy: -208.025726 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -41.436 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: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1105.580545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.580545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.580545 (E_RNA) where: Base-Base interactions energy: -664.548 where: short stacking energy: -276.463 Base-Backbone interact. energy: 0.140 local terms energy: -297.173117 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -60.262 flat angles C4'-P-C4' energy: -61.732 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -81.863 Dist. restrs. and SS energy: -144.000 (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: 270 Temperature: 0.950000 Total energy: -1088.728680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.728680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.528680 (E_RNA) where: Base-Base interactions energy: -654.602 where: short stacking energy: -262.884 Base-Backbone interact. energy: -2.717 local terms energy: -289.209919 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -61.856 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -78.769 Dist. restrs. and SS energy: -142.200 (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: 270 Temperature: 1.000000 Total energy: -998.537925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.537925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.337925 (E_RNA) where: Base-Base interactions energy: -588.551 where: short stacking energy: -272.359 Base-Backbone interact. energy: -0.825 local terms energy: -266.961564 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -76.854 Dist. restrs. and SS energy: -142.200 (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: 270 Temperature: 1.050000 Total energy: -980.963801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.963801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.563801 (E_RNA) where: Base-Base interactions energy: -580.411 where: short stacking energy: -237.357 Base-Backbone interact. energy: -0.694 local terms energy: -259.458812 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -61.409 Dist. restrs. and SS energy: -140.400 (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: 270 Temperature: 1.100000 Total energy: -938.610803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.610803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.410803 (E_RNA) where: Base-Base interactions energy: -557.224 where: short stacking energy: -232.738 Base-Backbone interact. energy: -0.216 local terms energy: -238.971506 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: -142.200 (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: 270 Temperature: 1.150000 Total energy: -889.958936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.958936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.958936 (E_RNA) where: Base-Base interactions energy: -516.622 where: short stacking energy: -228.893 Base-Backbone interact. energy: 1.391 local terms energy: -230.727904 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -57.335 Dist. restrs. and SS energy: -144.000 (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: 270 Temperature: 1.200000 Total energy: -871.660741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.660741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.460741 (E_RNA) where: Base-Base interactions energy: -490.688 where: short stacking energy: -212.215 Base-Backbone interact. energy: -0.323 local terms energy: -238.449621 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: -142.200 (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: 270 Temperature: 1.250000 Total energy: -852.239848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.239848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.839848 (E_RNA) where: Base-Base interactions energy: -503.727 where: short stacking energy: -210.064 Base-Backbone interact. energy: -0.567 local terms energy: -207.545339 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: -140.400 (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: 270 Temperature: 1.300000 Total energy: -844.853317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.853317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.253317 (E_RNA) where: Base-Base interactions energy: -469.984 where: short stacking energy: -200.905 Base-Backbone interact. energy: -0.440 local terms energy: -235.828956 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -54.339 Dist. restrs. and SS energy: -138.600 (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: 270 Temperature: 1.350000 Total energy: -675.350647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.350647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.350647 (E_RNA) where: Base-Base interactions energy: -371.220 where: short stacking energy: -151.692 Base-Backbone interact. energy: -1.381 local terms energy: -185.749524 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: -117.000 (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: 271 Temperature: 0.900000 Total energy: -1110.227059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.227059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.227059 (E_RNA) where: Base-Base interactions energy: -664.225 where: short stacking energy: -282.831 Base-Backbone interact. energy: -4.605 local terms energy: -297.397342 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -68.711 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -82.878 Dist. restrs. and SS energy: -144.000 (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: 271 Temperature: 0.950000 Total energy: -1084.858070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.858070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.858070 (E_RNA) where: Base-Base interactions energy: -657.291 where: short stacking energy: -267.892 Base-Backbone interact. energy: -1.872 local terms energy: -281.695350 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -78.468 Dist. restrs. and SS energy: -144.000 (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: 271 Temperature: 1.000000 Total energy: -1002.886733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.886733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.886733 (E_RNA) where: Base-Base interactions energy: -574.866 where: short stacking energy: -263.297 Base-Backbone interact. energy: -1.855 local terms energy: -282.165668 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -58.240 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -73.630 Dist. restrs. and SS energy: -144.000 (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: 271 Temperature: 1.050000 Total energy: -979.191170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.191170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.791170 (E_RNA) where: Base-Base interactions energy: -563.371 where: short stacking energy: -260.947 Base-Backbone interact. energy: 0.723 local terms energy: -276.142556 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -56.801 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -75.805 Dist. restrs. and SS energy: -140.400 (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: 271 Temperature: 1.100000 Total energy: -941.360513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.360513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.960513 (E_RNA) where: Base-Base interactions energy: -541.899 where: short stacking energy: -234.446 Base-Backbone interact. energy: -0.657 local terms energy: -258.404583 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -58.406 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -60.398 Dist. restrs. and SS energy: -140.400 (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: 271 Temperature: 1.150000 Total energy: -904.408445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.408445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.208445 (E_RNA) where: Base-Base interactions energy: -521.895 where: short stacking energy: -246.905 Base-Backbone interact. energy: 1.545 local terms energy: -241.858714 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -53.007 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -869.537168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.537168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.137168 (E_RNA) where: Base-Base interactions energy: -490.355 where: short stacking energy: -215.452 Base-Backbone interact. energy: -1.983 local terms energy: -236.799637 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: -140.400 (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: 271 Temperature: 1.250000 Total energy: -830.499249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.499249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.299249 (E_RNA) where: Base-Base interactions energy: -463.876 where: short stacking energy: -195.717 Base-Backbone interact. energy: -1.447 local terms energy: -222.975805 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: -142.200 (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: 271 Temperature: 1.300000 Total energy: -834.554451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.554451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.354451 (E_RNA) where: Base-Base interactions energy: -484.512 where: short stacking energy: -201.843 Base-Backbone interact. energy: -0.187 local terms energy: -207.655503 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: -142.200 (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: 271 Temperature: 1.350000 Total energy: -706.555338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.555338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.955338 (E_RNA) where: Base-Base interactions energy: -395.713 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.673 local terms energy: -189.569150 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: -120.600 (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: 272 Temperature: 0.900000 Total energy: -1118.483101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.483101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.283101 (E_RNA) where: Base-Base interactions energy: -669.108 where: short stacking energy: -287.606 Base-Backbone interact. energy: -0.673 local terms energy: -306.501924 where: bonds (distance) C4'-P energy: -59.046 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -62.230 flat angles P-C4'-P energy: -45.282 tors. eta vs tors. theta energy: -83.153 Dist. restrs. and SS energy: -142.200 (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: 272 Temperature: 0.950000 Total energy: -1078.108478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.108478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.908478 (E_RNA) where: Base-Base interactions energy: -646.955 where: short stacking energy: -276.890 Base-Backbone interact. energy: 0.064 local terms energy: -289.017203 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -63.150 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -80.705 Dist. restrs. and SS energy: -142.200 (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: 272 Temperature: 1.000000 Total energy: -985.315455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.315455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.315455 (E_RNA) where: Base-Base interactions energy: -574.104 where: short stacking energy: -263.945 Base-Backbone interact. energy: -0.488 local terms energy: -266.723932 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -979.761895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.761895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.761895 (E_RNA) where: Base-Base interactions energy: -561.738 where: short stacking energy: -238.882 Base-Backbone interact. energy: -0.231 local terms energy: -273.792364 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -57.191 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -74.937 Dist. restrs. and SS energy: -144.000 (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: 272 Temperature: 1.100000 Total energy: -949.201382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.201382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.201382 (E_RNA) where: Base-Base interactions energy: -544.988 where: short stacking energy: -246.650 Base-Backbone interact. energy: -0.400 local terms energy: -259.812732 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -62.315 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -60.640 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -931.211242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.211242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.611242 (E_RNA) where: Base-Base interactions energy: -548.424 where: short stacking energy: -250.867 Base-Backbone interact. energy: 4.657 local terms energy: -248.843650 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -68.934 Dist. restrs. and SS energy: -138.600 (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: 272 Temperature: 1.200000 Total energy: -887.440974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.440974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.440974 (E_RNA) where: Base-Base interactions energy: -514.506 where: short stacking energy: -225.133 Base-Backbone interact. energy: -2.014 local terms energy: -226.921302 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -63.184 Dist. restrs. and SS energy: -144.000 (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: 272 Temperature: 1.250000 Total energy: -816.227803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.227803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.627803 (E_RNA) where: Base-Base interactions energy: -444.891 where: short stacking energy: -186.484 Base-Backbone interact. energy: -0.643 local terms energy: -232.094363 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: -138.600 (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: -839.814410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.814410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.614410 (E_RNA) where: Base-Base interactions energy: -468.648 where: short stacking energy: -215.136 Base-Backbone interact. energy: -0.805 local terms energy: -228.161406 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: -142.200 (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: 272 Temperature: 1.350000 Total energy: -716.815246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.815246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.815246 (E_RNA) where: Base-Base interactions energy: -411.114 where: short stacking energy: -181.931 Base-Backbone interact. energy: -0.577 local terms energy: -188.124573 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: -117.000 (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: 273 Temperature: 0.900000 Total energy: -1104.673692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.673692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.273692 (E_RNA) where: Base-Base interactions energy: -665.355 where: short stacking energy: -299.369 Base-Backbone interact. energy: -0.642 local terms energy: -298.277081 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -65.040 flat angles P-C4'-P energy: -48.304 tors. eta vs tors. theta energy: -83.343 Dist. restrs. and SS energy: -140.400 (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: 273 Temperature: 0.950000 Total energy: -1095.096706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.096706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.896706 (E_RNA) where: Base-Base interactions energy: -670.279 where: short stacking energy: -274.926 Base-Backbone interact. energy: -1.250 local terms energy: -281.368134 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: -142.200 (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: 273 Temperature: 1.000000 Total energy: -996.241850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.241850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.841850 (E_RNA) where: Base-Base interactions energy: -584.755 where: short stacking energy: -263.371 Base-Backbone interact. energy: -1.028 local terms energy: -270.059534 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -61.197 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: -140.400 (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: 273 Temperature: 1.050000 Total energy: -988.727943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.727943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.327943 (E_RNA) where: Base-Base interactions energy: -598.755 where: short stacking energy: -281.893 Base-Backbone interact. energy: -2.702 local terms energy: -246.871240 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -73.648 Dist. restrs. and SS energy: -140.400 (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: 273 Temperature: 1.100000 Total energy: -936.376694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.376694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.976694 (E_RNA) where: Base-Base interactions energy: -536.983 where: short stacking energy: -238.803 Base-Backbone interact. energy: 1.810 local terms energy: -260.803471 where: bonds (distance) C4'-P energy: -55.430 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -56.211 Dist. restrs. and SS energy: -140.400 (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: 273 Temperature: 1.150000 Total energy: -907.443316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.443316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.243316 (E_RNA) where: Base-Base interactions energy: -558.744 where: short stacking energy: -237.839 Base-Backbone interact. energy: -0.860 local terms energy: -205.638996 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -909.506020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.506020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.306020 (E_RNA) where: Base-Base interactions energy: -536.921 where: short stacking energy: -225.670 Base-Backbone interact. energy: -0.071 local terms energy: -230.313466 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -63.295 Dist. restrs. and SS energy: -142.200 (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: -855.063692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.063692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.863692 (E_RNA) where: Base-Base interactions energy: -485.425 where: short stacking energy: -210.591 Base-Backbone interact. energy: 0.714 local terms energy: -228.153422 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: -142.200 (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: 273 Temperature: 1.300000 Total energy: -802.569781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.569781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.769781 (E_RNA) where: Base-Base interactions energy: -462.935 where: short stacking energy: -192.438 Base-Backbone interact. energy: -0.117 local terms energy: -202.717010 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: -136.800 (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: 273 Temperature: 1.350000 Total energy: -704.314451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.314451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714451 (E_RNA) where: Base-Base interactions energy: -395.301 where: short stacking energy: -162.442 Base-Backbone interact. energy: 4.833 local terms energy: -193.246358 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -33.607 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: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1101.184870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.184870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.184870 (E_RNA) where: Base-Base interactions energy: -671.710 where: short stacking energy: -284.867 Base-Backbone interact. energy: -3.255 local terms energy: -282.219820 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -54.585 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -42.711 tors. eta vs tors. theta energy: -79.825 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1083.916220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.916220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.916220 (E_RNA) where: Base-Base interactions energy: -651.453 where: short stacking energy: -271.553 Base-Backbone interact. energy: -1.270 local terms energy: -287.193695 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -63.505 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -81.968 Dist. restrs. and SS energy: -144.000 (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: 274 Temperature: 1.000000 Total energy: -982.815519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.815519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.215519 (E_RNA) where: Base-Base interactions energy: -574.835 where: short stacking energy: -262.274 Base-Backbone interact. energy: -0.532 local terms energy: -268.849099 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -66.371 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -961.671503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.671503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.671503 (E_RNA) where: Base-Base interactions energy: -540.576 where: short stacking energy: -235.009 Base-Backbone interact. energy: -1.045 local terms energy: -276.050241 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -64.526 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -63.316 Dist. restrs. and SS energy: -144.000 (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: 274 Temperature: 1.100000 Total energy: -947.318197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.318197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.118197 (E_RNA) where: Base-Base interactions energy: -550.837 where: short stacking energy: -249.219 Base-Backbone interact. energy: 4.127 local terms energy: -258.408595 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -67.708 Dist. restrs. and SS energy: -142.200 (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: 274 Temperature: 1.150000 Total energy: -895.065895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.065895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.865895 (E_RNA) where: Base-Base interactions energy: -520.071 where: short stacking energy: -215.101 Base-Backbone interact. energy: 2.177 local terms energy: -234.971314 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -889.495188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.495188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.295188 (E_RNA) where: Base-Base interactions energy: -536.686 where: short stacking energy: -221.074 Base-Backbone interact. energy: -1.123 local terms energy: -209.485362 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -55.427 Dist. restrs. and SS energy: -142.200 (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: -874.002714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.002714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.402714 (E_RNA) where: Base-Base interactions energy: -496.708 where: short stacking energy: -222.242 Base-Backbone interact. energy: -0.529 local terms energy: -238.165747 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -60.940 Dist. restrs. and SS energy: -138.600 (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: 274 Temperature: 1.300000 Total energy: -801.460987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.460987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.860987 (E_RNA) where: Base-Base interactions energy: -450.745 where: short stacking energy: -181.916 Base-Backbone interact. energy: -1.578 local terms energy: -210.538705 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: -138.600 (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: 274 Temperature: 1.350000 Total energy: -697.111134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.111134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.911134 (E_RNA) where: Base-Base interactions energy: -383.026 where: short stacking energy: -159.245 Base-Backbone interact. energy: -1.488 local terms energy: -197.396868 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -21.381 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: 275 Temperature: 0.900000 Total energy: -1094.405934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.405934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.205934 (E_RNA) where: Base-Base interactions energy: -647.009 where: short stacking energy: -287.042 Base-Backbone interact. energy: -0.303 local terms energy: -304.893732 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -65.066 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -82.613 Dist. restrs. and SS energy: -142.200 (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: 275 Temperature: 0.950000 Total energy: -1101.401306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.401306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.401306 (E_RNA) where: Base-Base interactions energy: -666.091 where: short stacking energy: -271.148 Base-Backbone interact. energy: -1.709 local terms energy: -289.601142 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -63.024 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: -144.000 (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: 275 Temperature: 1.000000 Total energy: -1002.028119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.028119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.028119 (E_RNA) where: Base-Base interactions energy: -582.549 where: short stacking energy: -259.390 Base-Backbone interact. energy: -1.129 local terms energy: -274.349768 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -69.657 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -950.496639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.496639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.296639 (E_RNA) where: Base-Base interactions energy: -552.130 where: short stacking energy: -239.735 Base-Backbone interact. energy: -0.565 local terms energy: -255.602279 where: bonds (distance) C4'-P energy: -57.257 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -64.429 Dist. restrs. and SS energy: -142.200 (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: 275 Temperature: 1.100000 Total energy: -919.622911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.622911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.622911 (E_RNA) where: Base-Base interactions energy: -528.640 where: short stacking energy: -233.779 Base-Backbone interact. energy: 0.914 local terms energy: -247.896770 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -43.208 tors. eta vs tors. theta energy: -57.363 Dist. restrs. and SS energy: -144.000 (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: 275 Temperature: 1.150000 Total energy: -881.614584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.614584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.214584 (E_RNA) where: Base-Base interactions energy: -508.085 where: short stacking energy: -206.486 Base-Backbone interact. energy: 0.782 local terms energy: -233.911791 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -54.492 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -872.826689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.826689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.226689 (E_RNA) where: Base-Base interactions energy: -503.213 where: short stacking energy: -196.668 Base-Backbone interact. energy: -2.018 local terms energy: -228.996386 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: -138.600 (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: 275 Temperature: 1.250000 Total energy: -870.532605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.532605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.132605 (E_RNA) where: Base-Base interactions energy: -498.832 where: short stacking energy: -214.477 Base-Backbone interact. energy: 10.215 local terms energy: -241.515604 where: bonds (distance) C4'-P energy: -55.145 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: -140.400 (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: 275 Temperature: 1.300000 Total energy: -783.661631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.661631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.661631 (E_RNA) where: Base-Base interactions energy: -447.087 where: short stacking energy: -196.943 Base-Backbone interact. energy: -0.889 local terms energy: -200.685784 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: -135.000 (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: 275 Temperature: 1.350000 Total energy: -669.713909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.713909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.713909 (E_RNA) where: Base-Base interactions energy: -374.028 where: short stacking energy: -169.831 Base-Backbone interact. energy: 11.192 local terms energy: -189.878356 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -29.650 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: 276 Temperature: 0.900000 Total energy: -1103.837810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.837810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.637810 (E_RNA) where: Base-Base interactions energy: -661.653 where: short stacking energy: -274.633 Base-Backbone interact. energy: -2.745 local terms energy: -297.239893 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -60.595 flat angles C4'-P-C4' energy: -65.772 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -76.878 Dist. restrs. and SS energy: -142.200 (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: 276 Temperature: 0.950000 Total energy: -1082.971789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.971789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.971789 (E_RNA) where: Base-Base interactions energy: -651.207 where: short stacking energy: -270.328 Base-Backbone interact. energy: -3.211 local terms energy: -284.553642 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -61.282 flat angles P-C4'-P energy: -40.679 tors. eta vs tors. theta energy: -79.366 Dist. restrs. and SS energy: -144.000 (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: 276 Temperature: 1.000000 Total energy: -1002.651210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.651210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.451210 (E_RNA) where: Base-Base interactions energy: -585.277 where: short stacking energy: -256.855 Base-Backbone interact. energy: -1.016 local terms energy: -274.158433 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -58.209 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -76.570 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -981.257568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.257568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.257568 (E_RNA) where: Base-Base interactions energy: -584.806 where: short stacking energy: -253.278 Base-Backbone interact. energy: -0.261 local terms energy: -252.190135 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -59.072 Dist. restrs. and SS energy: -144.000 (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: 276 Temperature: 1.100000 Total energy: -927.700810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.700810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.700810 (E_RNA) where: Base-Base interactions energy: -540.006 where: short stacking energy: -216.212 Base-Backbone interact. energy: -0.314 local terms energy: -243.380383 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: -144.000 (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: 276 Temperature: 1.150000 Total energy: -890.463661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.463661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.463661 (E_RNA) where: Base-Base interactions energy: -516.341 where: short stacking energy: -202.837 Base-Backbone interact. energy: -1.681 local terms energy: -228.440806 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: -144.000 (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: 276 Temperature: 1.200000 Total energy: -881.775812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.775812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.575812 (E_RNA) where: Base-Base interactions energy: -515.272 where: short stacking energy: -218.147 Base-Backbone interact. energy: 1.539 local terms energy: -225.842968 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -56.554 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -866.077354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.077354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.877354 (E_RNA) where: Base-Base interactions energy: -505.924 where: short stacking energy: -214.565 Base-Backbone interact. energy: -0.746 local terms energy: -217.207306 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -55.122 Dist. restrs. and SS energy: -142.200 (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: 276 Temperature: 1.300000 Total energy: -833.167652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.167652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.967652 (E_RNA) where: Base-Base interactions energy: -497.829 where: short stacking energy: -199.442 Base-Backbone interact. energy: 0.186 local terms energy: -193.324767 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: -142.200 (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: 276 Temperature: 1.350000 Total energy: -681.362010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.362010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.962010 (E_RNA) where: Base-Base interactions energy: -389.270 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.289 local terms energy: -169.403413 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: -122.400 (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: 277 Temperature: 0.900000 Total energy: -1104.339278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.339278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.139278 (E_RNA) where: Base-Base interactions energy: -668.804 where: short stacking energy: -285.523 Base-Backbone interact. energy: -2.849 local terms energy: -290.485773 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -75.504 Dist. restrs. and SS energy: -142.200 (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: 277 Temperature: 0.950000 Total energy: -1018.288021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.288021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.288021 (E_RNA) where: Base-Base interactions energy: -581.612 where: short stacking energy: -264.645 Base-Backbone interact. energy: -0.339 local terms energy: -292.337690 where: bonds (distance) C4'-P energy: -58.192 bonds (distance) P-C4' energy: -55.329 flat angles C4'-P-C4' energy: -68.208 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -69.997 Dist. restrs. and SS energy: -144.000 (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: 277 Temperature: 1.000000 Total energy: -1055.422993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.422993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.422993 (E_RNA) where: Base-Base interactions energy: -626.642 where: short stacking energy: -265.953 Base-Backbone interact. energy: -0.688 local terms energy: -284.092478 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -62.696 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -83.891 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -980.242856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.242856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.242856 (E_RNA) where: Base-Base interactions energy: -580.356 where: short stacking energy: -259.043 Base-Backbone interact. energy: -3.216 local terms energy: -252.669919 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -56.960 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -73.714 Dist. restrs. and SS energy: -144.000 (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: 277 Temperature: 1.100000 Total energy: -964.071815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.071815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.871815 (E_RNA) where: Base-Base interactions energy: -577.986 where: short stacking energy: -262.669 Base-Backbone interact. energy: -1.469 local terms energy: -242.416081 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -69.251 Dist. restrs. and SS energy: -142.200 (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: 277 Temperature: 1.150000 Total energy: -894.914729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.914729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.914729 (E_RNA) where: Base-Base interactions energy: -511.141 where: short stacking energy: -222.105 Base-Backbone interact. energy: -0.350 local terms energy: -239.422977 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: -144.000 (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: 277 Temperature: 1.200000 Total energy: -884.401068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.401068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.201068 (E_RNA) where: Base-Base interactions energy: -504.359 where: short stacking energy: -221.098 Base-Backbone interact. energy: 1.770 local terms energy: -239.612632 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -57.580 Dist. restrs. and SS energy: -142.200 (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: 277 Temperature: 1.250000 Total energy: -840.640418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.640418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.440418 (E_RNA) where: Base-Base interactions energy: -468.698 where: short stacking energy: -203.731 Base-Backbone interact. energy: -0.060 local terms energy: -229.682313 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: -142.200 (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: 277 Temperature: 1.300000 Total energy: -812.490634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.490634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.490634 (E_RNA) where: Base-Base interactions energy: -471.596 where: short stacking energy: -203.641 Base-Backbone interact. energy: -0.075 local terms energy: -196.820134 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: -144.000 (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: 277 Temperature: 1.350000 Total energy: -694.124073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.124073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.524073 (E_RNA) where: Base-Base interactions energy: -389.320 where: short stacking energy: -165.754 Base-Backbone interact. energy: 2.280 local terms energy: -186.483848 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -19.987 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: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1106.141011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.141011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.941011 (E_RNA) where: Base-Base interactions energy: -674.710 where: short stacking energy: -279.593 Base-Backbone interact. energy: -2.769 local terms energy: -286.462510 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -43.946 tors. eta vs tors. theta energy: -77.081 Dist. restrs. and SS energy: -142.200 (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: 278 Temperature: 0.950000 Total energy: -1044.959589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.959589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.959589 (E_RNA) where: Base-Base interactions energy: -610.476 where: short stacking energy: -276.739 Base-Backbone interact. energy: -1.012 local terms energy: -289.470702 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -78.341 Dist. restrs. and SS energy: -144.000 (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: 278 Temperature: 1.000000 Total energy: -1053.622329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.622329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.622329 (E_RNA) where: Base-Base interactions energy: -629.148 where: short stacking energy: -266.591 Base-Backbone interact. energy: -1.852 local terms energy: -278.621657 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -79.076 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -978.422116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.422116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.422116 (E_RNA) where: Base-Base interactions energy: -557.612 where: short stacking energy: -241.018 Base-Backbone interact. energy: -2.055 local terms energy: -274.754700 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -58.050 flat angles C4'-P-C4' energy: -65.493 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: -144.000 (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: 278 Temperature: 1.100000 Total energy: -973.919106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.919106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.719106 (E_RNA) where: Base-Base interactions energy: -589.713 where: short stacking energy: -257.662 Base-Backbone interact. energy: -0.336 local terms energy: -241.670542 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -71.108 Dist. restrs. and SS energy: -142.200 (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: 278 Temperature: 1.150000 Total energy: -906.235258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.235258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.835258 (E_RNA) where: Base-Base interactions energy: -520.156 where: short stacking energy: -236.690 Base-Backbone interact. energy: -1.480 local terms energy: -244.198583 where: bonds (distance) C4'-P energy: -56.183 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -59.079 Dist. restrs. and SS energy: -140.400 (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: 278 Temperature: 1.200000 Total energy: -894.636786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.636786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.436786 (E_RNA) where: Base-Base interactions energy: -528.784 where: short stacking energy: -223.004 Base-Backbone interact. energy: -1.097 local terms energy: -222.555382 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: -142.200 (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: 278 Temperature: 1.250000 Total energy: -854.752782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.752782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.552782 (E_RNA) where: Base-Base interactions energy: -498.001 where: short stacking energy: -213.387 Base-Backbone interact. energy: 0.333 local terms energy: -223.884855 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: -133.200 (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: 278 Temperature: 1.300000 Total energy: -849.304678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.304678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.304678 (E_RNA) where: Base-Base interactions energy: -489.809 where: short stacking energy: -204.742 Base-Backbone interact. energy: -1.305 local terms energy: -214.190185 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: -144.000 (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: 278 Temperature: 1.350000 Total energy: -685.466636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.466636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.066636 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -169.590 Base-Backbone interact. energy: 0.025 local terms energy: -174.023351 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -31.853 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: 279 Temperature: 0.900000 Total energy: -1103.326024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.326024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.326024 (E_RNA) where: Base-Base interactions energy: -675.361 where: short stacking energy: -286.011 Base-Backbone interact. energy: 0.470 local terms energy: -284.434856 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -56.270 flat angles C4'-P-C4' energy: -64.578 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -79.285 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1075.742341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.742341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.542341 (E_RNA) where: Base-Base interactions energy: -635.794 where: short stacking energy: -286.404 Base-Backbone interact. energy: -1.610 local terms energy: -296.138531 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -57.131 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -81.962 Dist. restrs. and SS energy: -142.200 (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: 279 Temperature: 1.000000 Total energy: -1019.734189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.734189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.534189 (E_RNA) where: Base-Base interactions energy: -605.914 where: short stacking energy: -261.890 Base-Backbone interact. energy: -1.853 local terms energy: -269.767130 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -74.869 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -989.925875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.925875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.525875 (E_RNA) where: Base-Base interactions energy: -587.285 where: short stacking energy: -265.509 Base-Backbone interact. energy: -0.752 local terms energy: -261.488619 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -71.946 Dist. restrs. and SS energy: -140.400 (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: 279 Temperature: 1.100000 Total energy: -953.543530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.543530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.143530 (E_RNA) where: Base-Base interactions energy: -565.167 where: short stacking energy: -254.176 Base-Backbone interact. energy: -1.206 local terms energy: -246.770210 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -60.569 Dist. restrs. and SS energy: -140.400 (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: 279 Temperature: 1.150000 Total energy: -905.769758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.769758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.569758 (E_RNA) where: Base-Base interactions energy: -539.083 where: short stacking energy: -240.465 Base-Backbone interact. energy: -0.249 local terms energy: -224.237535 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: -142.200 (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: 279 Temperature: 1.200000 Total energy: -879.158595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.158595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.558595 (E_RNA) where: Base-Base interactions energy: -486.548 where: short stacking energy: -200.324 Base-Backbone interact. energy: 2.942 local terms energy: -256.952192 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -47.709 tors. eta vs tors. theta energy: -55.276 Dist. restrs. and SS energy: -138.600 (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: 279 Temperature: 1.250000 Total energy: -839.372835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.372835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.972835 (E_RNA) where: Base-Base interactions energy: -480.453 where: short stacking energy: -213.029 Base-Backbone interact. energy: 0.312 local terms energy: -218.830941 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: -140.400 (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: 279 Temperature: 1.300000 Total energy: -781.653125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.653125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.653125 (E_RNA) where: Base-Base interactions energy: -433.695 where: short stacking energy: -187.257 Base-Backbone interact. energy: 0.051 local terms energy: -204.009415 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: -144.000 (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: 279 Temperature: 1.350000 Total energy: -721.146976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.146976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.146976 (E_RNA) where: Base-Base interactions energy: -407.593 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.806 local terms energy: -195.747675 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -27.673 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: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1102.423942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.423942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.423942 (E_RNA) where: Base-Base interactions energy: -655.001 where: short stacking energy: -275.746 Base-Backbone interact. energy: -1.911 local terms energy: -301.512204 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -65.103 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -83.160 Dist. restrs. and SS energy: -144.000 (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: 280 Temperature: 0.950000 Total energy: -1081.381830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.381830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.181830 (E_RNA) where: Base-Base interactions energy: -647.598 where: short stacking energy: -271.893 Base-Backbone interact. energy: -2.132 local terms energy: -289.451383 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -48.071 tors. eta vs tors. theta energy: -76.521 Dist. restrs. and SS energy: -142.200 (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: 280 Temperature: 1.000000 Total energy: -1002.808839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.808839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.808839 (E_RNA) where: Base-Base interactions energy: -571.664 where: short stacking energy: -259.776 Base-Backbone interact. energy: -0.922 local terms energy: -286.223184 where: bonds (distance) C4'-P energy: -63.303 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: -144.000 (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: 280 Temperature: 1.050000 Total energy: -982.282093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.282093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.882093 (E_RNA) where: Base-Base interactions energy: -571.544 where: short stacking energy: -246.502 Base-Backbone interact. energy: -1.465 local terms energy: -268.873284 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -71.497 Dist. restrs. and SS energy: -140.400 (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: 280 Temperature: 1.100000 Total energy: -924.726043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.726043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.526043 (E_RNA) where: Base-Base interactions energy: -536.579 where: short stacking energy: -244.480 Base-Backbone interact. energy: -0.669 local terms energy: -245.277807 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -61.467 Dist. restrs. and SS energy: -142.200 (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: 280 Temperature: 1.150000 Total energy: -924.263574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.263574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.063574 (E_RNA) where: Base-Base interactions energy: -535.991 where: short stacking energy: -226.320 Base-Backbone interact. energy: -2.176 local terms energy: -243.896104 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -60.541 Dist. restrs. and SS energy: -142.200 (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: 280 Temperature: 1.200000 Total energy: -874.327635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.327635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.327635 (E_RNA) where: Base-Base interactions energy: -523.348 where: short stacking energy: -227.070 Base-Backbone interact. energy: 0.544 local terms energy: -216.524050 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: -135.000 (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: 280 Temperature: 1.250000 Total energy: -843.830297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.830297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.630297 (E_RNA) where: Base-Base interactions energy: -482.567 where: short stacking energy: -195.800 Base-Backbone interact. energy: -0.213 local terms energy: -218.850586 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: -142.200 (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: 280 Temperature: 1.300000 Total energy: -802.861144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.861144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.061144 (E_RNA) where: Base-Base interactions energy: -454.785 where: short stacking energy: -189.129 Base-Backbone interact. energy: -1.516 local terms energy: -209.759955 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: -136.800 (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: 280 Temperature: 1.350000 Total energy: -687.630120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.630120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.830120 (E_RNA) where: Base-Base interactions energy: -385.941 where: short stacking energy: -157.483 Base-Backbone interact. energy: -1.906 local terms energy: -198.983096 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -25.442 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: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1088.884903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.884903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.684903 (E_RNA) where: Base-Base interactions energy: -668.251 where: short stacking energy: -288.075 Base-Backbone interact. energy: -0.983 local terms energy: -277.450137 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -59.194 flat angles C4'-P-C4' energy: -60.958 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -75.202 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1022.358000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.358000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.358000 (E_RNA) where: Base-Base interactions energy: -594.306 where: short stacking energy: -275.033 Base-Backbone interact. energy: -0.632 local terms energy: -283.420694 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -75.119 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1074.393228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.393228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.193228 (E_RNA) where: Base-Base interactions energy: -646.435 where: short stacking energy: -273.852 Base-Backbone interact. energy: -2.759 local terms energy: -282.998867 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -63.373 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -83.095 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -922.509121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.509121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.509121 (E_RNA) where: Base-Base interactions energy: -529.554 where: short stacking energy: -221.994 Base-Backbone interact. energy: -1.100 local terms energy: -247.855150 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: -144.000 (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: 281 Temperature: 1.100000 Total energy: -957.818574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.818574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.418574 (E_RNA) where: Base-Base interactions energy: -551.212 where: short stacking energy: -252.670 Base-Backbone interact. energy: -1.609 local terms energy: -264.597491 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -75.967 Dist. restrs. and SS energy: -140.400 (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: 281 Temperature: 1.150000 Total energy: -912.840290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.840290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.840290 (E_RNA) where: Base-Base interactions energy: -532.263 where: short stacking energy: -230.410 Base-Backbone interact. energy: 0.014 local terms energy: -236.591017 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -54.066 Dist. restrs. and SS energy: -144.000 (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: 281 Temperature: 1.200000 Total energy: -874.329611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.329611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.329611 (E_RNA) where: Base-Base interactions energy: -499.790 where: short stacking energy: -206.121 Base-Backbone interact. energy: -2.182 local terms energy: -228.357167 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: -144.000 (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: 281 Temperature: 1.250000 Total energy: -804.115143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.115143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.515143 (E_RNA) where: Base-Base interactions energy: -452.320 where: short stacking energy: -191.935 Base-Backbone interact. energy: -0.863 local terms energy: -212.331931 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: -138.600 (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: 281 Temperature: 1.300000 Total energy: -807.416966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.416966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.016966 (E_RNA) where: Base-Base interactions energy: -469.938 where: short stacking energy: -199.957 Base-Backbone interact. energy: 0.006 local terms energy: -197.084991 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: -140.400 (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: 281 Temperature: 1.350000 Total energy: -735.917024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.917024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.317024 (E_RNA) where: Base-Base interactions energy: -419.277 where: short stacking energy: -181.322 Base-Backbone interact. energy: -2.528 local terms energy: -193.511306 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -39.468 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: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1092.962010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.962010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.962010 (E_RNA) where: Base-Base interactions energy: -651.151 where: short stacking energy: -274.150 Base-Backbone interact. energy: -0.742 local terms energy: -297.069236 where: bonds (distance) C4'-P energy: -62.905 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -77.852 Dist. restrs. and SS energy: -144.000 (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: 282 Temperature: 0.950000 Total energy: -1016.310170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.310170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.310170 (E_RNA) where: Base-Base interactions energy: -580.303 where: short stacking energy: -263.928 Base-Backbone interact. energy: -2.928 local terms energy: -289.079090 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -46.234 tors. eta vs tors. theta energy: -69.938 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1055.884024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.884024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.684024 (E_RNA) where: Base-Base interactions energy: -631.607 where: short stacking energy: -263.947 Base-Backbone interact. energy: -0.427 local terms energy: -281.649049 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -76.409 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -944.821692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.821692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.021692 (E_RNA) where: Base-Base interactions energy: -561.755 where: short stacking energy: -229.229 Base-Backbone interact. energy: -0.967 local terms energy: -245.299830 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: -136.800 (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: 282 Temperature: 1.100000 Total energy: -906.978759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.978759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.578759 (E_RNA) where: Base-Base interactions energy: -532.010 where: short stacking energy: -230.126 Base-Backbone interact. energy: 1.732 local terms energy: -236.300759 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -56.119 Dist. restrs. and SS energy: -140.400 (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: 282 Temperature: 1.150000 Total energy: -941.112584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.112584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.912584 (E_RNA) where: Base-Base interactions energy: -551.572 where: short stacking energy: -228.364 Base-Backbone interact. energy: -0.252 local terms energy: -247.088898 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -58.043 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -890.333176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.333176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.133176 (E_RNA) where: Base-Base interactions energy: -516.725 where: short stacking energy: -222.527 Base-Backbone interact. energy: -0.551 local terms energy: -230.857086 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: -142.200 (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: 282 Temperature: 1.250000 Total energy: -827.792868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.792868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.592868 (E_RNA) where: Base-Base interactions energy: -455.702 where: short stacking energy: -178.882 Base-Backbone interact. energy: -0.571 local terms energy: -229.320109 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -745.839538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.839538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.039538 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -184.052 Base-Backbone interact. energy: 1.914 local terms energy: -203.638314 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -44.689 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: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -783.394076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.394076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.794076 (E_RNA) where: Base-Base interactions energy: -434.945 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.382 local terms energy: -209.466654 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: -138.600 (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: 283 Temperature: 0.900000 Total energy: -1090.267373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.267373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.267373 (E_RNA) where: Base-Base interactions energy: -656.140 where: short stacking energy: -277.045 Base-Backbone interact. energy: -3.110 local terms energy: -287.017274 where: bonds (distance) C4'-P energy: -58.695 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -80.469 Dist. restrs. and SS energy: -144.000 (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: 283 Temperature: 0.950000 Total energy: -1054.976564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.976564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.976564 (E_RNA) where: Base-Base interactions energy: -621.796 where: short stacking energy: -262.294 Base-Backbone interact. energy: -0.964 local terms energy: -288.216440 where: bonds (distance) C4'-P energy: -52.436 bonds (distance) P-C4' energy: -63.193 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -72.674 Dist. restrs. and SS energy: -144.000 (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: 283 Temperature: 1.000000 Total energy: -999.154807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.154807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.154807 (E_RNA) where: Base-Base interactions energy: -586.912 where: short stacking energy: -258.676 Base-Backbone interact. energy: 0.660 local terms energy: -268.902571 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -69.965 Dist. restrs. and SS energy: -144.000 (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: 283 Temperature: 1.050000 Total energy: -956.123643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.123643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.923643 (E_RNA) where: Base-Base interactions energy: -555.804 where: short stacking energy: -235.513 Base-Backbone interact. energy: -0.986 local terms energy: -257.134188 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -924.219739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.219739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.019739 (E_RNA) where: Base-Base interactions energy: -524.451 where: short stacking energy: -216.960 Base-Backbone interact. energy: -2.476 local terms energy: -255.092820 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -59.922 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -53.431 Dist. restrs. and SS energy: -142.200 (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: 283 Temperature: 1.150000 Total energy: -900.494224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.494224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.294224 (E_RNA) where: Base-Base interactions energy: -519.744 where: short stacking energy: -220.340 Base-Backbone interact. energy: -0.945 local terms energy: -237.604942 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -62.243 Dist. restrs. and SS energy: -142.200 (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: 283 Temperature: 1.200000 Total energy: -918.195749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.195749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.995749 (E_RNA) where: Base-Base interactions energy: -538.901 where: short stacking energy: -248.064 Base-Backbone interact. energy: 1.425 local terms energy: -238.519925 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: -142.200 (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: 283 Temperature: 1.250000 Total energy: -848.490855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.490855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.290855 (E_RNA) where: Base-Base interactions energy: -483.648 where: short stacking energy: -208.116 Base-Backbone interact. energy: -1.158 local terms energy: -221.485149 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -699.839224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.839224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.439224 (E_RNA) where: Base-Base interactions energy: -389.521 where: short stacking energy: -160.679 Base-Backbone interact. energy: 2.828 local terms energy: -199.746313 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -28.341 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: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -786.048418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.048418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.848418 (E_RNA) where: Base-Base interactions energy: -461.506 where: short stacking energy: -181.889 Base-Backbone interact. energy: -2.506 local terms energy: -179.836693 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: -142.200 (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: -1069.975970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.975970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.975970 (E_RNA) where: Base-Base interactions energy: -650.327 where: short stacking energy: -276.049 Base-Backbone interact. energy: -2.407 local terms energy: -273.242035 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -71.954 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1079.330127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.330127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.330127 (E_RNA) where: Base-Base interactions energy: -643.156 where: short stacking energy: -272.517 Base-Backbone interact. energy: -1.130 local terms energy: -291.043766 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -62.600 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -78.580 Dist. restrs. and SS energy: -144.000 (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: 284 Temperature: 1.000000 Total energy: -964.604865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.604865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.404865 (E_RNA) where: Base-Base interactions energy: -544.261 where: short stacking energy: -225.164 Base-Backbone interact. energy: -1.550 local terms energy: -276.593917 where: bonds (distance) C4'-P energy: -53.748 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -63.557 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -974.484100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.484100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.484100 (E_RNA) where: Base-Base interactions energy: -574.385 where: short stacking energy: -243.986 Base-Backbone interact. energy: -1.135 local terms energy: -254.964529 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -65.462 Dist. restrs. and SS energy: -144.000 (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: 284 Temperature: 1.100000 Total energy: -901.519611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.519611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.919611 (E_RNA) where: Base-Base interactions energy: -518.653 where: short stacking energy: -233.197 Base-Backbone interact. energy: 5.202 local terms energy: -249.469011 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -57.152 Dist. restrs. and SS energy: -138.600 (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: 284 Temperature: 1.150000 Total energy: -932.018608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.018608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.818608 (E_RNA) where: Base-Base interactions energy: -543.460 where: short stacking energy: -236.196 Base-Backbone interact. energy: -1.013 local terms energy: -245.345733 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -64.754 Dist. restrs. and SS energy: -142.200 (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: 284 Temperature: 1.200000 Total energy: -881.587330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.587330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.987330 (E_RNA) where: Base-Base interactions energy: -517.998 where: short stacking energy: -232.866 Base-Backbone interact. energy: -0.197 local terms energy: -224.792223 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -55.200 Dist. restrs. and SS energy: -138.600 (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: 284 Temperature: 1.250000 Total energy: -837.504729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.504729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.104729 (E_RNA) where: Base-Base interactions energy: -471.776 where: short stacking energy: -188.602 Base-Backbone interact. energy: -0.534 local terms energy: -224.794777 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: -140.400 (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: 284 Temperature: 1.300000 Total energy: -795.508742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.508742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.708742 (E_RNA) where: Base-Base interactions energy: -439.370 where: short stacking energy: -195.898 Base-Backbone interact. energy: -0.744 local terms energy: -218.594899 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: -136.800 (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: 284 Temperature: 1.350000 Total energy: -642.757843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.757843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.757843 (E_RNA) where: Base-Base interactions energy: -353.351 where: short stacking energy: -146.918 Base-Backbone interact. energy: 2.225 local terms energy: -183.632195 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -17.370 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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1076.753427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.753427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.353427 (E_RNA) where: Base-Base interactions energy: -650.239 where: short stacking energy: -275.196 Base-Backbone interact. energy: 0.690 local terms energy: -286.804687 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -62.023 flat angles C4'-P-C4' energy: -61.614 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -75.637 Dist. restrs. and SS energy: -140.400 (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: 285 Temperature: 0.950000 Total energy: -1067.829429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.829429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.629429 (E_RNA) where: Base-Base interactions energy: -634.465 where: short stacking energy: -259.585 Base-Backbone interact. energy: -1.684 local terms energy: -289.479930 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -75.026 Dist. restrs. and SS energy: -142.200 (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: 285 Temperature: 1.000000 Total energy: -981.154773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.154773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.954773 (E_RNA) where: Base-Base interactions energy: -569.603 where: short stacking energy: -249.686 Base-Backbone interact. energy: 0.865 local terms energy: -270.216969 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -64.917 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -964.713932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.713932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.713932 (E_RNA) where: Base-Base interactions energy: -557.995 where: short stacking energy: -244.764 Base-Backbone interact. energy: -2.153 local terms energy: -260.566075 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -64.504 Dist. restrs. and SS energy: -144.000 (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: 285 Temperature: 1.100000 Total energy: -935.068971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.068971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.068971 (E_RNA) where: Base-Base interactions energy: -547.183 where: short stacking energy: -236.053 Base-Backbone interact. energy: -0.375 local terms energy: -243.510996 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -59.590 Dist. restrs. and SS energy: -144.000 (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: 285 Temperature: 1.150000 Total energy: -935.403550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.403550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.403550 (E_RNA) where: Base-Base interactions energy: -548.010 where: short stacking energy: -217.791 Base-Backbone interact. energy: -0.722 local terms energy: -242.671767 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: -144.000 (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: 285 Temperature: 1.200000 Total energy: -849.202365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.202365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.602365 (E_RNA) where: Base-Base interactions energy: -472.964 where: short stacking energy: -202.569 Base-Backbone interact. energy: -0.922 local terms energy: -236.716549 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: -138.600 (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: 285 Temperature: 1.250000 Total energy: -829.347323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.347323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.947323 (E_RNA) where: Base-Base interactions energy: -451.839 where: short stacking energy: -183.497 Base-Backbone interact. energy: -1.198 local terms energy: -235.910494 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: -140.400 (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: 285 Temperature: 1.300000 Total energy: -844.201936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.201936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.601936 (E_RNA) where: Base-Base interactions energy: -469.043 where: short stacking energy: -201.790 Base-Backbone interact. energy: -0.884 local terms energy: -235.673976 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: -138.600 (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: 285 Temperature: 1.350000 Total energy: -633.622110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.622110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.822110 (E_RNA) where: Base-Base interactions energy: -354.108 where: short stacking energy: -149.626 Base-Backbone interact. energy: 5.912 local terms energy: -184.626209 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -21.332 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: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1083.695843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.695843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.695843 (E_RNA) where: Base-Base interactions energy: -654.391 where: short stacking energy: -277.267 Base-Backbone interact. energy: -4.462 local terms energy: -280.843365 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -62.709 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -75.865 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1071.273980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.273980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.673980 (E_RNA) where: Base-Base interactions energy: -645.681 where: short stacking energy: -268.362 Base-Backbone interact. energy: -2.130 local terms energy: -284.862912 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -41.807 tors. eta vs tors. theta energy: -77.580 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -978.520742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.520742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.320742 (E_RNA) where: Base-Base interactions energy: -556.491 where: short stacking energy: -251.748 Base-Backbone interact. energy: -1.747 local terms energy: -278.083350 where: bonds (distance) C4'-P energy: -54.934 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -71.958 Dist. restrs. and SS energy: -142.200 (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: 286 Temperature: 1.050000 Total energy: -940.885055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.885055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.485055 (E_RNA) where: Base-Base interactions energy: -563.318 where: short stacking energy: -238.870 Base-Backbone interact. energy: -0.877 local terms energy: -236.289695 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -56.554 Dist. restrs. and SS energy: -140.400 (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: 286 Temperature: 1.100000 Total energy: -976.487236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.487236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.287236 (E_RNA) where: Base-Base interactions energy: -574.420 where: short stacking energy: -240.858 Base-Backbone interact. energy: -0.589 local terms energy: -259.278130 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -67.753 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -907.456815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.456815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.456815 (E_RNA) where: Base-Base interactions energy: -521.957 where: short stacking energy: -224.633 Base-Backbone interact. energy: 2.871 local terms energy: -244.371154 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: -144.000 (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: 286 Temperature: 1.200000 Total energy: -886.757220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.757220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.757220 (E_RNA) where: Base-Base interactions energy: -512.362 where: short stacking energy: -214.180 Base-Backbone interact. energy: 0.786 local terms energy: -231.180976 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: -144.000 (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: 286 Temperature: 1.250000 Total energy: -819.980273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.980273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.580273 (E_RNA) where: Base-Base interactions energy: -439.860 where: short stacking energy: -189.649 Base-Backbone interact. energy: -1.782 local terms energy: -237.937580 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -57.936 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: -140.400 (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: 286 Temperature: 1.300000 Total energy: -817.781219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.781219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.381219 (E_RNA) where: Base-Base interactions energy: -467.929 where: short stacking energy: -191.845 Base-Backbone interact. energy: 1.501 local terms energy: -210.952877 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: -140.400 (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: 286 Temperature: 1.350000 Total energy: -648.330109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.330109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.330109 (E_RNA) where: Base-Base interactions energy: -359.865 where: short stacking energy: -149.376 Base-Backbone interact. energy: 0.030 local terms energy: -189.495318 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -29.559 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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1088.735296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.735296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.335296 (E_RNA) where: Base-Base interactions energy: -652.493 where: short stacking energy: -275.703 Base-Backbone interact. energy: -0.830 local terms energy: -295.011809 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -59.750 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -81.595 Dist. restrs. and SS energy: -140.400 (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: 287 Temperature: 0.950000 Total energy: -1075.874688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.874688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.874688 (E_RNA) where: Base-Base interactions energy: -642.794 where: short stacking energy: -271.734 Base-Backbone interact. energy: -1.229 local terms energy: -287.851924 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -62.166 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -80.608 Dist. restrs. and SS energy: -144.000 (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: 287 Temperature: 1.000000 Total energy: -1004.336746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.336746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.336746 (E_RNA) where: Base-Base interactions energy: -585.436 where: short stacking energy: -259.951 Base-Backbone interact. energy: -1.039 local terms energy: -273.861093 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -72.209 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -982.012160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.012160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.812160 (E_RNA) where: Base-Base interactions energy: -582.889 where: short stacking energy: -250.727 Base-Backbone interact. energy: -0.903 local terms energy: -256.019819 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -56.342 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -71.558 Dist. restrs. and SS energy: -142.200 (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: 287 Temperature: 1.100000 Total energy: -945.598418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.598418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.398418 (E_RNA) where: Base-Base interactions energy: -560.037 where: short stacking energy: -248.789 Base-Backbone interact. energy: -0.810 local terms energy: -242.550995 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -61.199 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -904.065172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.065172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.065172 (E_RNA) where: Base-Base interactions energy: -509.806 where: short stacking energy: -215.618 Base-Backbone interact. energy: 0.402 local terms energy: -250.660788 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -55.999 Dist. restrs. and SS energy: -144.000 (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: 287 Temperature: 1.200000 Total energy: -881.396333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.396333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.996333 (E_RNA) where: Base-Base interactions energy: -503.558 where: short stacking energy: -214.138 Base-Backbone interact. energy: -1.871 local terms energy: -235.567238 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -56.143 Dist. restrs. and SS energy: -140.400 (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: 287 Temperature: 1.250000 Total energy: -833.768553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.768553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.768553 (E_RNA) where: Base-Base interactions energy: -469.063 where: short stacking energy: -192.100 Base-Backbone interact. energy: -0.929 local terms energy: -219.776156 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: -144.000 (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: 287 Temperature: 1.300000 Total energy: -853.616885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.616885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.016885 (E_RNA) where: Base-Base interactions energy: -503.245 where: short stacking energy: -220.154 Base-Backbone interact. energy: 0.259 local terms energy: -212.030902 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: -138.600 (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: 287 Temperature: 1.350000 Total energy: -657.593660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.593660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.593660 (E_RNA) where: Base-Base interactions energy: -354.990 where: short stacking energy: -162.453 Base-Backbone interact. energy: 0.968 local terms energy: -195.571185 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -28.601 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: 288 Temperature: 0.900000 Total energy: -1087.392443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.392443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.392443 (E_RNA) where: Base-Base interactions energy: -647.753 where: short stacking energy: -270.493 Base-Backbone interact. energy: -1.380 local terms energy: -294.259787 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -80.250 Dist. restrs. and SS energy: -144.000 (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: 288 Temperature: 0.950000 Total energy: -1080.996140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.996140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.396140 (E_RNA) where: Base-Base interactions energy: -670.519 where: short stacking energy: -275.232 Base-Backbone interact. energy: -2.577 local terms energy: -269.300240 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -41.589 tors. eta vs tors. theta energy: -73.749 Dist. restrs. and SS energy: -138.600 (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: 288 Temperature: 1.000000 Total energy: -983.623963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.623963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.423963 (E_RNA) where: Base-Base interactions energy: -578.440 where: short stacking energy: -267.886 Base-Backbone interact. energy: -1.257 local terms energy: -261.727355 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -73.406 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -984.519625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.519625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.319625 (E_RNA) where: Base-Base interactions energy: -564.508 where: short stacking energy: -245.771 Base-Backbone interact. energy: -2.328 local terms energy: -275.484170 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: -142.200 (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: 288 Temperature: 1.100000 Total energy: -926.729168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.729168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.729168 (E_RNA) where: Base-Base interactions energy: -542.211 where: short stacking energy: -240.948 Base-Backbone interact. energy: 1.119 local terms energy: -241.637821 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -39.195 tors. eta vs tors. theta energy: -63.071 Dist. restrs. and SS energy: -144.000 (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: 288 Temperature: 1.150000 Total energy: -917.830914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.830914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.830914 (E_RNA) where: Base-Base interactions energy: -543.493 where: short stacking energy: -221.809 Base-Backbone interact. energy: -0.636 local terms energy: -229.701156 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: -144.000 (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: 288 Temperature: 1.200000 Total energy: -873.609178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.609178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.409178 (E_RNA) where: Base-Base interactions energy: -504.064 where: short stacking energy: -184.272 Base-Backbone interact. energy: 0.936 local terms energy: -228.281190 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: -142.200 (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: 288 Temperature: 1.250000 Total energy: -835.343165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.343165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.943165 (E_RNA) where: Base-Base interactions energy: -451.578 where: short stacking energy: -182.651 Base-Backbone interact. energy: -1.333 local terms energy: -242.032163 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: -140.400 (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: 288 Temperature: 1.300000 Total energy: -841.666941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.666941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.066941 (E_RNA) where: Base-Base interactions energy: -491.252 where: short stacking energy: -222.571 Base-Backbone interact. energy: 4.465 local terms energy: -216.279954 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -59.966 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: -138.600 (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: 288 Temperature: 1.350000 Total energy: -713.320711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.320711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.720711 (E_RNA) where: Base-Base interactions energy: -395.716 where: short stacking energy: -167.282 Base-Backbone interact. energy: -2.012 local terms energy: -203.992952 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -31.596 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1100.491680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.491680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.491680 (E_RNA) where: Base-Base interactions energy: -672.542 where: short stacking energy: -277.566 Base-Backbone interact. energy: -0.657 local terms energy: -283.293001 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -59.412 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -76.486 Dist. restrs. and SS energy: -144.000 (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: 289 Temperature: 0.950000 Total energy: -1094.962308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.962308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.762308 (E_RNA) where: Base-Base interactions energy: -667.414 where: short stacking energy: -271.665 Base-Backbone interact. energy: -0.023 local terms energy: -285.325949 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -58.709 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -84.579 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -987.583282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.583282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.383282 (E_RNA) where: Base-Base interactions energy: -564.958 where: short stacking energy: -256.890 Base-Backbone interact. energy: -3.177 local terms energy: -277.247923 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -69.782 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -983.232503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.232503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.232503 (E_RNA) where: Base-Base interactions energy: -576.822 where: short stacking energy: -253.150 Base-Backbone interact. energy: -1.449 local terms energy: -260.961832 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -72.838 Dist. restrs. and SS energy: -144.000 (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: 289 Temperature: 1.100000 Total energy: -914.940932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.940932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.940932 (E_RNA) where: Base-Base interactions energy: -518.147 where: short stacking energy: -233.611 Base-Backbone interact. energy: -1.060 local terms energy: -251.734412 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -56.114 Dist. restrs. and SS energy: -144.000 (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: 289 Temperature: 1.150000 Total energy: -919.731819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.731819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.731819 (E_RNA) where: Base-Base interactions energy: -543.530 where: short stacking energy: -230.678 Base-Backbone interact. energy: -2.905 local terms energy: -229.296170 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: -144.000 (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: 289 Temperature: 1.200000 Total energy: -830.328596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.328596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.928596 (E_RNA) where: Base-Base interactions energy: -478.784 where: short stacking energy: -182.677 Base-Backbone interact. energy: -1.922 local terms energy: -209.222817 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: -140.400 (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: 289 Temperature: 1.250000 Total energy: -859.612772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.612772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.412772 (E_RNA) where: Base-Base interactions energy: -488.147 where: short stacking energy: -207.026 Base-Backbone interact. energy: 2.483 local terms energy: -240.748238 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -56.988 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -57.033 Dist. restrs. and SS energy: -133.200 (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: 289 Temperature: 1.300000 Total energy: -839.970501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.970501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.370501 (E_RNA) where: Base-Base interactions energy: -474.116 where: short stacking energy: -192.686 Base-Backbone interact. energy: -0.594 local terms energy: -226.660396 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: -138.600 (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: 289 Temperature: 1.350000 Total energy: -657.022902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.022902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.422902 (E_RNA) where: Base-Base interactions energy: -358.457 where: short stacking energy: -138.003 Base-Backbone interact. energy: -2.644 local terms energy: -184.321788 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -20.677 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: 290 Temperature: 0.900000 Total energy: -1101.596426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.596426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.596426 (E_RNA) where: Base-Base interactions energy: -662.906 where: short stacking energy: -273.690 Base-Backbone interact. energy: -4.122 local terms energy: -290.568812 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -79.825 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1074.802377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.802377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.802377 (E_RNA) where: Base-Base interactions energy: -643.632 where: short stacking energy: -290.341 Base-Backbone interact. energy: -0.071 local terms energy: -287.099805 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -58.336 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -80.043 Dist. restrs. and SS energy: -144.000 (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: 290 Temperature: 1.000000 Total energy: -994.918233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.918233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.918233 (E_RNA) where: Base-Base interactions energy: -577.721 where: short stacking energy: -261.756 Base-Backbone interact. energy: -1.795 local terms energy: -271.402043 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -72.887 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -983.269123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.269123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.069123 (E_RNA) where: Base-Base interactions energy: -559.444 where: short stacking energy: -256.536 Base-Backbone interact. energy: -1.121 local terms energy: -280.504136 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -60.569 flat angles P-C4'-P energy: -46.378 tors. eta vs tors. theta energy: -74.604 Dist. restrs. and SS energy: -142.200 (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: 290 Temperature: 1.100000 Total energy: -918.678653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.678653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.478653 (E_RNA) where: Base-Base interactions energy: -551.951 where: short stacking energy: -239.448 Base-Backbone interact. energy: -1.104 local terms energy: -223.422721 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -925.335531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.335531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.935531 (E_RNA) where: Base-Base interactions energy: -549.397 where: short stacking energy: -252.803 Base-Backbone interact. energy: -0.405 local terms energy: -235.133677 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -66.430 Dist. restrs. and SS energy: -140.400 (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: 290 Temperature: 1.200000 Total energy: -885.087159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.087159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.887159 (E_RNA) where: Base-Base interactions energy: -514.562 where: short stacking energy: -239.783 Base-Backbone interact. energy: -0.841 local terms energy: -227.483871 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: -142.200 (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: 290 Temperature: 1.250000 Total energy: -814.651892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.651892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.651892 (E_RNA) where: Base-Base interactions energy: -469.262 where: short stacking energy: -187.562 Base-Backbone interact. energy: 4.751 local terms energy: -206.141466 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: -144.000 (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: 290 Temperature: 1.300000 Total energy: -844.335976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.335976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.735976 (E_RNA) where: Base-Base interactions energy: -479.590 where: short stacking energy: -214.982 Base-Backbone interact. energy: 0.321 local terms energy: -226.466872 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: -138.600 (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: 290 Temperature: 1.350000 Total energy: -666.599576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.599576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.399576 (E_RNA) where: Base-Base interactions energy: -367.512 where: short stacking energy: -159.181 Base-Backbone interact. energy: -1.283 local terms energy: -191.604999 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -37.824 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: 291 Temperature: 0.900000 Total energy: -1106.217190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.217190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.817190 (E_RNA) where: Base-Base interactions energy: -664.140 where: short stacking energy: -297.977 Base-Backbone interact. energy: -3.120 local terms energy: -298.556818 where: bonds (distance) C4'-P energy: -58.410 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -79.986 Dist. restrs. and SS energy: -140.400 (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: 291 Temperature: 0.950000 Total energy: -1061.934796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.934796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.934796 (E_RNA) where: Base-Base interactions energy: -633.280 where: short stacking energy: -278.192 Base-Backbone interact. energy: -0.651 local terms energy: -284.003823 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -61.042 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -78.921 Dist. restrs. and SS energy: -144.000 (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: 291 Temperature: 1.000000 Total energy: -1016.701768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.701768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.501768 (E_RNA) where: Base-Base interactions energy: -588.300 where: short stacking energy: -261.706 Base-Backbone interact. energy: -1.496 local terms energy: -284.705334 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -56.202 flat angles C4'-P-C4' energy: -56.410 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -75.227 Dist. restrs. and SS energy: -142.200 (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: 291 Temperature: 1.050000 Total energy: -970.099762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.099762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.099762 (E_RNA) where: Base-Base interactions energy: -559.970 where: short stacking energy: -234.944 Base-Backbone interact. energy: -2.752 local terms energy: -263.377766 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -65.540 Dist. restrs. and SS energy: -144.000 (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: 291 Temperature: 1.100000 Total energy: -917.513635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.513635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.313635 (E_RNA) where: Base-Base interactions energy: -548.085 where: short stacking energy: -232.144 Base-Backbone interact. energy: -1.330 local terms energy: -225.898635 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -933.235764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.235764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.035764 (E_RNA) where: Base-Base interactions energy: -557.079 where: short stacking energy: -252.077 Base-Backbone interact. energy: -0.410 local terms energy: -233.546354 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -65.224 Dist. restrs. and SS energy: -142.200 (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: 291 Temperature: 1.200000 Total energy: -866.634554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.634554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.434554 (E_RNA) where: Base-Base interactions energy: -481.632 where: short stacking energy: -199.749 Base-Backbone interact. energy: -3.135 local terms energy: -239.667288 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: -142.200 (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: 291 Temperature: 1.250000 Total energy: -808.238631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.238631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.238631 (E_RNA) where: Base-Base interactions energy: -454.560 where: short stacking energy: -184.042 Base-Backbone interact. energy: 1.383 local terms energy: -211.062405 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: -144.000 (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: 291 Temperature: 1.300000 Total energy: -803.332916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.332916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.332916 (E_RNA) where: Base-Base interactions energy: -463.790 where: short stacking energy: -180.611 Base-Backbone interact. energy: -0.626 local terms energy: -203.917339 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: -135.000 (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: 291 Temperature: 1.350000 Total energy: -659.718752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.718752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.718752 (E_RNA) where: Base-Base interactions energy: -363.810 where: short stacking energy: -143.006 Base-Backbone interact. energy: 2.094 local terms energy: -181.003687 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: -117.000 (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: 292 Temperature: 0.900000 Total energy: -1104.645859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.645859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.645859 (E_RNA) where: Base-Base interactions energy: -660.674 where: short stacking energy: -290.919 Base-Backbone interact. energy: -4.084 local terms energy: -295.888770 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -64.660 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -81.365 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1080.375943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.375943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.975943 (E_RNA) where: Base-Base interactions energy: -635.300 where: short stacking energy: -276.731 Base-Backbone interact. energy: -2.491 local terms energy: -302.185022 where: bonds (distance) C4'-P energy: -59.884 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -61.512 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -79.456 Dist. restrs. and SS energy: -140.400 (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: 292 Temperature: 1.000000 Total energy: -1001.999395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.999395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.599395 (E_RNA) where: Base-Base interactions energy: -593.072 where: short stacking energy: -271.435 Base-Backbone interact. energy: -1.951 local terms energy: -266.576902 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -72.381 Dist. restrs. and SS energy: -140.400 (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: 292 Temperature: 1.050000 Total energy: -975.685381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.685381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.485380 (E_RNA) where: Base-Base interactions energy: -565.934 where: short stacking energy: -254.324 Base-Backbone interact. energy: 1.499 local terms energy: -269.049859 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -67.234 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -953.729721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.729721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.129721 (E_RNA) where: Base-Base interactions energy: -535.270 where: short stacking energy: -246.582 Base-Backbone interact. energy: -1.053 local terms energy: -278.806521 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -60.685 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -67.242 Dist. restrs. and SS energy: -138.600 (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: 292 Temperature: 1.150000 Total energy: -907.915197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.915197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.315197 (E_RNA) where: Base-Base interactions energy: -522.930 where: short stacking energy: -236.261 Base-Backbone interact. energy: -1.259 local terms energy: -245.125394 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -61.102 Dist. restrs. and SS energy: -138.600 (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: 292 Temperature: 1.200000 Total energy: -879.074029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.074029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.074029 (E_RNA) where: Base-Base interactions energy: -501.034 where: short stacking energy: -223.283 Base-Backbone interact. energy: -0.699 local terms energy: -242.340942 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: -135.000 (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: 292 Temperature: 1.250000 Total energy: -791.204372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.204372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.004372 (E_RNA) where: Base-Base interactions energy: -438.902 where: short stacking energy: -190.938 Base-Backbone interact. energy: -0.333 local terms energy: -209.769284 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -728.811088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.811088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.411088 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -175.559 Base-Backbone interact. energy: -1.183 local terms energy: -208.106984 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -34.554 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: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -774.873166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.873166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.673166 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -178.998 Base-Backbone interact. energy: -1.357 local terms energy: -205.582295 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: -142.200 (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: 293 Temperature: 0.900000 Total energy: -1115.304702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.304702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.304702 (E_RNA) where: Base-Base interactions energy: -681.909 where: short stacking energy: -293.005 Base-Backbone interact. energy: -2.960 local terms energy: -286.435583 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -64.284 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -83.679 Dist. restrs. and SS energy: -144.000 (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: 293 Temperature: 0.950000 Total energy: -1036.460534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.460534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.460534 (E_RNA) where: Base-Base interactions energy: -611.953 where: short stacking energy: -268.009 Base-Backbone interact. energy: 0.662 local terms energy: -281.169801 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -46.237 tors. eta vs tors. theta energy: -73.643 Dist. restrs. and SS energy: -144.000 (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: 293 Temperature: 1.000000 Total energy: -1050.009685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.009685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.009685 (E_RNA) where: Base-Base interactions energy: -628.244 where: short stacking energy: -281.198 Base-Backbone interact. energy: -1.213 local terms energy: -276.552731 where: bonds (distance) C4'-P energy: -56.325 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -57.961 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -73.791 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -975.748711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.748711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.548711 (E_RNA) where: Base-Base interactions energy: -575.066 where: short stacking energy: -255.364 Base-Backbone interact. energy: -0.595 local terms energy: -257.887505 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: -142.200 (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: 293 Temperature: 1.100000 Total energy: -970.485495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.485495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.285495 (E_RNA) where: Base-Base interactions energy: -572.604 where: short stacking energy: -260.003 Base-Backbone interact. energy: 2.046 local terms energy: -257.727533 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -69.373 Dist. restrs. and SS energy: -142.200 (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: 293 Temperature: 1.150000 Total energy: -911.273120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.273120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.873120 (E_RNA) where: Base-Base interactions energy: -535.883 where: short stacking energy: -246.374 Base-Backbone interact. energy: 0.723 local terms energy: -235.713771 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -63.604 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -851.215804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.215804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.815804 (E_RNA) where: Base-Base interactions energy: -501.229 where: short stacking energy: -199.977 Base-Backbone interact. energy: -2.348 local terms energy: -207.239287 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: -140.400 (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: 293 Temperature: 1.250000 Total energy: -799.669653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.669653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.469653 (E_RNA) where: Base-Base interactions energy: -452.277 where: short stacking energy: -181.193 Base-Backbone interact. energy: -0.090 local terms energy: -205.102110 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -715.709245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.709245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.909245 (E_RNA) where: Base-Base interactions energy: -416.024 where: short stacking energy: -180.825 Base-Backbone interact. energy: -1.500 local terms energy: -179.384990 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -36.666 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: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -779.641036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.641036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.441036 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -176.633 Base-Backbone interact. energy: 1.211 local terms energy: -200.915694 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: -142.200 (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: 294 Temperature: 0.900000 Total energy: -1106.707998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.707998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.707998 (E_RNA) where: Base-Base interactions energy: -663.596 where: short stacking energy: -292.343 Base-Backbone interact. energy: -4.652 local terms energy: -294.460306 where: bonds (distance) C4'-P energy: -55.670 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -61.658 flat angles P-C4'-P energy: -44.303 tors. eta vs tors. theta energy: -85.764 Dist. restrs. and SS energy: -144.000 (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: 294 Temperature: 0.950000 Total energy: -1022.769517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.769517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.769517 (E_RNA) where: Base-Base interactions energy: -605.407 where: short stacking energy: -271.611 Base-Backbone interact. energy: 2.825 local terms energy: -276.187377 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -61.529 flat angles C4'-P-C4' energy: -65.487 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: -144.000 (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: 294 Temperature: 1.000000 Total energy: -1058.677082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.677082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.677082 (E_RNA) where: Base-Base interactions energy: -628.910 where: short stacking energy: -272.432 Base-Backbone interact. energy: -2.214 local terms energy: -283.552973 where: bonds (distance) C4'-P energy: -59.876 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -60.039 flat angles P-C4'-P energy: -42.607 tors. eta vs tors. theta energy: -74.663 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -987.695466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.695466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.695466 (E_RNA) where: Base-Base interactions energy: -573.729 where: short stacking energy: -265.216 Base-Backbone interact. energy: -0.853 local terms energy: -269.113419 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -68.381 Dist. restrs. and SS energy: -144.000 (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: 294 Temperature: 1.100000 Total energy: -967.528314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.528314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.528314 (E_RNA) where: Base-Base interactions energy: -567.064 where: short stacking energy: -257.596 Base-Backbone interact. energy: 1.427 local terms energy: -257.891792 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -62.952 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: -144.000 (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: 294 Temperature: 1.150000 Total energy: -909.281486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.281486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.881486 (E_RNA) where: Base-Base interactions energy: -516.680 where: short stacking energy: -233.217 Base-Backbone interact. energy: -0.869 local terms energy: -251.332051 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -59.511 Dist. restrs. and SS energy: -140.400 (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: 294 Temperature: 1.200000 Total energy: -808.343170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.343170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.143170 (E_RNA) where: Base-Base interactions energy: -467.967 where: short stacking energy: -192.494 Base-Backbone interact. energy: -0.967 local terms energy: -197.208972 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -877.865813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.865813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.865813 (E_RNA) where: Base-Base interactions energy: -503.935 where: short stacking energy: -203.935 Base-Backbone interact. energy: -2.750 local terms energy: -227.180717 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: -144.000 (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: 294 Temperature: 1.300000 Total energy: -815.590810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.590810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.390810 (E_RNA) where: Base-Base interactions energy: -462.043 where: short stacking energy: -203.396 Base-Backbone interact. energy: 4.827 local terms energy: -216.175167 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: -142.200 (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: 294 Temperature: 1.350000 Total energy: -708.651321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.651321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.251321 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -164.824 Base-Backbone interact. energy: 3.405 local terms energy: -191.985367 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -38.813 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: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1108.807971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.807971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.807971 (E_RNA) where: Base-Base interactions energy: -666.744 where: short stacking energy: -291.052 Base-Backbone interact. energy: -3.518 local terms energy: -294.545344 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -61.947 flat angles P-C4'-P energy: -46.685 tors. eta vs tors. theta energy: -83.001 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1070.035268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.035268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.635268 (E_RNA) where: Base-Base interactions energy: -640.286 where: short stacking energy: -281.155 Base-Backbone interact. energy: -0.016 local terms energy: -289.333149 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -63.524 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -73.564 Dist. restrs. and SS energy: -140.400 (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: 295 Temperature: 1.000000 Total energy: -1010.725997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.725997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.725997 (E_RNA) where: Base-Base interactions energy: -605.363 where: short stacking energy: -264.923 Base-Backbone interact. energy: 1.039 local terms energy: -262.401939 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -67.508 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -984.155978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.155978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.955978 (E_RNA) where: Base-Base interactions energy: -571.204 where: short stacking energy: -265.964 Base-Backbone interact. energy: -0.147 local terms energy: -270.605134 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -45.583 tors. eta vs tors. theta energy: -73.409 Dist. restrs. and SS energy: -142.200 (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: 295 Temperature: 1.100000 Total energy: -984.494359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.494359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.494359 (E_RNA) where: Base-Base interactions energy: -567.124 where: short stacking energy: -247.389 Base-Backbone interact. energy: -1.678 local terms energy: -271.692276 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -62.883 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -58.804 Dist. restrs. and SS energy: -144.000 (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: 295 Temperature: 1.150000 Total energy: -859.957373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.957373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.557373 (E_RNA) where: Base-Base interactions energy: -499.262 where: short stacking energy: -202.156 Base-Backbone interact. energy: -0.076 local terms energy: -220.219981 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: -140.400 (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: 295 Temperature: 1.200000 Total energy: -890.064218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.064218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.064218 (E_RNA) where: Base-Base interactions energy: -517.553 where: short stacking energy: -205.712 Base-Backbone interact. energy: -0.709 local terms energy: -227.801505 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -59.246 Dist. restrs. and SS energy: -144.000 (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: 295 Temperature: 1.250000 Total energy: -874.860254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.860254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.860254 (E_RNA) where: Base-Base interactions energy: -508.777 where: short stacking energy: -201.920 Base-Backbone interact. energy: -2.061 local terms energy: -220.022013 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: -144.000 (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: 295 Temperature: 1.300000 Total energy: -827.357349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.357349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.157349 (E_RNA) where: Base-Base interactions energy: -471.607 where: short stacking energy: -181.856 Base-Backbone interact. energy: 0.100 local terms energy: -213.650801 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: -142.200 (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: 295 Temperature: 1.350000 Total energy: -715.394085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.394085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.594085 (E_RNA) where: Base-Base interactions energy: -418.300 where: short stacking energy: -171.417 Base-Backbone interact. energy: 3.184 local terms energy: -181.478291 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -36.376 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: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1103.256381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.256381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.256381 (E_RNA) where: Base-Base interactions energy: -667.786 where: short stacking energy: -288.588 Base-Backbone interact. energy: -2.652 local terms energy: -288.818904 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -64.507 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -82.229 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1066.273328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.273328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.273328 (E_RNA) where: Base-Base interactions energy: -618.777 where: short stacking energy: -262.954 Base-Backbone interact. energy: -4.037 local terms energy: -299.458835 where: bonds (distance) C4'-P energy: -55.037 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -59.861 flat angles P-C4'-P energy: -46.202 tors. eta vs tors. theta energy: -79.626 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1007.079988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.079988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.079988 (E_RNA) where: Base-Base interactions energy: -596.451 where: short stacking energy: -267.911 Base-Backbone interact. energy: 2.720 local terms energy: -269.349101 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -61.699 flat angles P-C4'-P energy: -46.077 tors. eta vs tors. theta energy: -68.254 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1001.468925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.468925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.068925 (E_RNA) where: Base-Base interactions energy: -591.991 where: short stacking energy: -262.584 Base-Backbone interact. energy: -1.062 local terms energy: -268.015742 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -57.480 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: -140.400 (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: 296 Temperature: 1.100000 Total energy: -959.427079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.427079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.627079 (E_RNA) where: Base-Base interactions energy: -563.029 where: short stacking energy: -254.168 Base-Backbone interact. energy: 0.895 local terms energy: -260.492274 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -70.289 Dist. restrs. and SS energy: -136.800 (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: 296 Temperature: 1.150000 Total energy: -905.968568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.968568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.568568 (E_RNA) where: Base-Base interactions energy: -530.083 where: short stacking energy: -229.059 Base-Backbone interact. energy: 1.147 local terms energy: -236.632751 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -58.064 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -876.582295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.582295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.982295 (E_RNA) where: Base-Base interactions energy: -507.854 where: short stacking energy: -209.046 Base-Backbone interact. energy: 0.772 local terms energy: -230.900006 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: -138.600 (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: 296 Temperature: 1.250000 Total energy: -850.920446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.920446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.920446 (E_RNA) where: Base-Base interactions energy: -496.533 where: short stacking energy: -200.551 Base-Backbone interact. energy: -1.734 local terms energy: -208.653467 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: -144.000 (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: 296 Temperature: 1.300000 Total energy: -716.044992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.044992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244992 (E_RNA) where: Base-Base interactions energy: -387.998 where: short stacking energy: -163.687 Base-Backbone interact. energy: -1.169 local terms energy: -208.077609 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: -118.800 (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: 296 Temperature: 1.350000 Total energy: -785.059274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.059274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.059274 (E_RNA) where: Base-Base interactions energy: -441.511 where: short stacking energy: -164.920 Base-Backbone interact. energy: -1.475 local terms energy: -198.073470 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: -144.000 (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: 297 Temperature: 0.900000 Total energy: -1117.317598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.317598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.117598 (E_RNA) where: Base-Base interactions energy: -682.030 where: short stacking energy: -283.408 Base-Backbone interact. energy: -2.947 local terms energy: -290.140437 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -85.035 Dist. restrs. and SS energy: -142.200 (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: 297 Temperature: 0.950000 Total energy: -1085.815389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.815389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.815389 (E_RNA) where: Base-Base interactions energy: -654.660 where: short stacking energy: -268.365 Base-Backbone interact. energy: 0.141 local terms energy: -287.296681 where: bonds (distance) C4'-P energy: -52.152 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -50.194 tors. eta vs tors. theta energy: -77.489 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1004.832746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.832746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.632746 (E_RNA) where: Base-Base interactions energy: -571.996 where: short stacking energy: -255.784 Base-Backbone interact. energy: -3.058 local terms energy: -287.578074 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -74.472 Dist. restrs. and SS energy: -142.200 (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: 297 Temperature: 1.050000 Total energy: -979.951418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.951418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.751418 (E_RNA) where: Base-Base interactions energy: -576.492 where: short stacking energy: -245.780 Base-Backbone interact. energy: -0.139 local terms energy: -261.120524 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -56.820 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: -142.200 (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: 297 Temperature: 1.100000 Total energy: -968.883066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.883066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.683066 (E_RNA) where: Base-Base interactions energy: -561.236 where: short stacking energy: -242.968 Base-Backbone interact. energy: -1.486 local terms energy: -263.961156 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -72.433 Dist. restrs. and SS energy: -142.200 (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: 297 Temperature: 1.150000 Total energy: -896.132166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.132166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.932166 (E_RNA) where: Base-Base interactions energy: -530.461 where: short stacking energy: -210.328 Base-Backbone interact. energy: 0.422 local terms energy: -223.893435 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: -142.200 (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: 297 Temperature: 1.200000 Total energy: -888.723144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.723144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.123144 (E_RNA) where: Base-Base interactions energy: -509.263 where: short stacking energy: -216.801 Base-Backbone interact. energy: 0.102 local terms energy: -240.962960 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -57.430 Dist. restrs. and SS energy: -138.600 (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: 297 Temperature: 1.250000 Total energy: -828.005807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.005807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.805807 (E_RNA) where: Base-Base interactions energy: -467.851 where: short stacking energy: -183.432 Base-Backbone interact. energy: -0.782 local terms energy: -217.173558 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -739.797704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.797704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.197704 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.515 local terms energy: -204.668815 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -26.896 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: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -789.117954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.117954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.917954 (E_RNA) where: Base-Base interactions energy: -458.242 where: short stacking energy: -188.252 Base-Backbone interact. energy: -1.002 local terms energy: -187.674276 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: -142.200 (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: 298 Temperature: 0.900000 Total energy: -1111.185875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.185875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.985875 (E_RNA) where: Base-Base interactions energy: -674.691 where: short stacking energy: -290.834 Base-Backbone interact. energy: -2.730 local terms energy: -291.564490 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -85.073 Dist. restrs. and SS energy: -142.200 (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: 298 Temperature: 0.950000 Total energy: -1078.546608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.546608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.546608 (E_RNA) where: Base-Base interactions energy: -646.282 where: short stacking energy: -273.695 Base-Backbone interact. energy: -2.064 local terms energy: -286.201528 where: bonds (distance) C4'-P energy: -59.717 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -63.518 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -78.587 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -991.238373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.238373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.038373 (E_RNA) where: Base-Base interactions energy: -583.127 where: short stacking energy: -249.716 Base-Backbone interact. energy: -0.431 local terms energy: -265.480756 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -71.374 Dist. restrs. and SS energy: -142.200 (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: 298 Temperature: 1.050000 Total energy: -966.548693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.548693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.348693 (E_RNA) where: Base-Base interactions energy: -553.785 where: short stacking energy: -237.876 Base-Backbone interact. energy: 0.393 local terms energy: -270.956166 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -60.672 flat angles C4'-P-C4' energy: -63.409 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -64.627 Dist. restrs. and SS energy: -142.200 (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: 298 Temperature: 1.100000 Total energy: -942.957216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.957216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.757216 (E_RNA) where: Base-Base interactions energy: -540.372 where: short stacking energy: -229.461 Base-Backbone interact. energy: -1.596 local terms energy: -258.788481 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -68.271 Dist. restrs. and SS energy: -142.200 (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: 298 Temperature: 1.150000 Total energy: -942.171143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.171143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.771143 (E_RNA) where: Base-Base interactions energy: -557.529 where: short stacking energy: -236.939 Base-Backbone interact. energy: -0.781 local terms energy: -243.462066 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -61.163 Dist. restrs. and SS energy: -140.400 (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: 298 Temperature: 1.200000 Total energy: -879.249798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.249798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.449798 (E_RNA) where: Base-Base interactions energy: -505.289 where: short stacking energy: -210.711 Base-Backbone interact. energy: -1.279 local terms energy: -235.882250 where: bonds (distance) C4'-P energy: -60.992 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: -136.800 (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: 298 Temperature: 1.250000 Total energy: -856.645303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.645303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.845303 (E_RNA) where: Base-Base interactions energy: -489.191 where: short stacking energy: -200.967 Base-Backbone interact. energy: -0.739 local terms energy: -229.915073 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: -136.800 (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: 298 Temperature: 1.300000 Total energy: -833.739812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.739812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.739812 (E_RNA) where: Base-Base interactions energy: -470.341 where: short stacking energy: -189.712 Base-Backbone interact. energy: -0.140 local terms energy: -219.259079 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: -144.000 (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: 298 Temperature: 1.350000 Total energy: -690.549145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.549145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.149145 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -168.454 Base-Backbone interact. energy: 0.978 local terms energy: -181.923403 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -21.032 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: 299 Temperature: 0.900000 Total energy: -1092.563259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.563259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.563259 (E_RNA) where: Base-Base interactions energy: -654.437 where: short stacking energy: -267.793 Base-Backbone interact. energy: -1.782 local terms energy: -292.344056 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -64.066 flat angles P-C4'-P energy: -45.601 tors. eta vs tors. theta energy: -78.788 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1082.144399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.144399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.944399 (E_RNA) where: Base-Base interactions energy: -657.105 where: short stacking energy: -284.942 Base-Backbone interact. energy: -1.980 local terms energy: -280.859252 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -83.926 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1002.318058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.318058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.318058 (E_RNA) where: Base-Base interactions energy: -587.691 where: short stacking energy: -249.327 Base-Backbone interact. energy: -0.363 local terms energy: -270.263992 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -73.557 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -939.758316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.758316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.158316 (E_RNA) where: Base-Base interactions energy: -537.325 where: short stacking energy: -239.054 Base-Backbone interact. energy: -2.654 local terms energy: -261.179264 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: -138.600 (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: 299 Temperature: 1.100000 Total energy: -965.346283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.346283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.946283 (E_RNA) where: Base-Base interactions energy: -538.366 where: short stacking energy: -249.943 Base-Backbone interact. energy: -0.799 local terms energy: -285.780981 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -43.788 tors. eta vs tors. theta energy: -75.610 Dist. restrs. and SS energy: -140.400 (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: 299 Temperature: 1.150000 Total energy: -874.633982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.633982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.433982 (E_RNA) where: Base-Base interactions energy: -507.924 where: short stacking energy: -222.963 Base-Backbone interact. energy: -0.473 local terms energy: -224.037040 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -54.457 Dist. restrs. and SS energy: -142.200 (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: 299 Temperature: 1.200000 Total energy: -879.249681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.249681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.049681 (E_RNA) where: Base-Base interactions energy: -518.959 where: short stacking energy: -207.038 Base-Backbone interact. energy: -1.532 local terms energy: -216.558487 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: -142.200 (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: 299 Temperature: 1.250000 Total energy: -827.876919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.876919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.676919 (E_RNA) where: Base-Base interactions energy: -447.886 where: short stacking energy: -183.821 Base-Backbone interact. energy: -0.729 local terms energy: -237.061207 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: -142.200 (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: 299 Temperature: 1.300000 Total energy: -813.537823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.537823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.537823 (E_RNA) where: Base-Base interactions energy: -467.157 where: short stacking energy: -195.418 Base-Backbone interact. energy: 4.834 local terms energy: -207.214796 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: -144.000 (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: 299 Temperature: 1.350000 Total energy: -702.484911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.484911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.084911 (E_RNA) where: Base-Base interactions energy: -395.152 where: short stacking energy: -167.817 Base-Backbone interact. energy: 0.485 local terms energy: -194.417990 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -28.456 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: 300 Temperature: 0.900000 Total energy: -1098.934709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.934709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.734709 (E_RNA) where: Base-Base interactions energy: -665.890 where: short stacking energy: -272.373 Base-Backbone interact. energy: -1.982 local terms energy: -288.863087 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -64.414 flat angles P-C4'-P energy: -45.551 tors. eta vs tors. theta energy: -75.894 Dist. restrs. and SS energy: -142.200 (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: 300 Temperature: 0.950000 Total energy: -1077.314260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.314260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.314260 (E_RNA) where: Base-Base interactions energy: -637.653 where: short stacking energy: -262.428 Base-Backbone interact. energy: -1.839 local terms energy: -293.822383 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -64.567 flat angles P-C4'-P energy: -46.346 tors. eta vs tors. theta energy: -80.347 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1014.686566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.686566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.686566 (E_RNA) where: Base-Base interactions energy: -599.433 where: short stacking energy: -266.318 Base-Backbone interact. energy: -2.424 local terms energy: -268.829899 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -70.559 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -974.890157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.890157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.690157 (E_RNA) where: Base-Base interactions energy: -566.823 where: short stacking energy: -261.996 Base-Backbone interact. energy: -1.121 local terms energy: -264.746767 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -65.774 Dist. restrs. and SS energy: -142.200 (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: 300 Temperature: 1.100000 Total energy: -999.142992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.142992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.542992 (E_RNA) where: Base-Base interactions energy: -584.062 where: short stacking energy: -278.498 Base-Backbone interact. energy: -0.876 local terms energy: -275.604492 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -42.694 tors. eta vs tors. theta energy: -79.769 Dist. restrs. and SS energy: -138.600 (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: 300 Temperature: 1.150000 Total energy: -891.358181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.358181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.158181 (E_RNA) where: Base-Base interactions energy: -507.945 where: short stacking energy: -203.894 Base-Backbone interact. energy: 0.401 local terms energy: -241.614394 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: -142.200 (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: 300 Temperature: 1.200000 Total energy: -909.749209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.749209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.749209 (E_RNA) where: Base-Base interactions energy: -524.599 where: short stacking energy: -215.819 Base-Backbone interact. energy: 0.454 local terms energy: -241.604647 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -64.682 Dist. restrs. and SS energy: -144.000 (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: 300 Temperature: 1.250000 Total energy: -856.505284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.505284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.305284 (E_RNA) where: Base-Base interactions energy: -499.090 where: short stacking energy: -207.450 Base-Backbone interact. energy: -0.743 local terms energy: -214.472354 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: -142.200 (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: 300 Temperature: 1.300000 Total energy: -816.554026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.554026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.354026 (E_RNA) where: Base-Base interactions energy: -463.779 where: short stacking energy: -187.705 Base-Backbone interact. energy: 0.351 local terms energy: -210.926103 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: -142.200 (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: 300 Temperature: 1.350000 Total energy: -696.686651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.686651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.286651 (E_RNA) where: Base-Base interactions energy: -403.826 where: short stacking energy: -155.405 Base-Backbone interact. energy: 2.957 local terms energy: -182.417113 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -21.123 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: 301 Temperature: 0.900000 Total energy: -1102.817096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.817096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.217096 (E_RNA) where: Base-Base interactions energy: -676.811 where: short stacking energy: -275.031 Base-Backbone interact. energy: -1.982 local terms energy: -285.424371 where: bonds (distance) C4'-P energy: -55.467 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -57.503 flat angles P-C4'-P energy: -45.704 tors. eta vs tors. theta energy: -76.740 Dist. restrs. and SS energy: -138.600 (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: 301 Temperature: 0.950000 Total energy: -1080.874441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.874441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.674441 (E_RNA) where: Base-Base interactions energy: -643.557 where: short stacking energy: -281.158 Base-Backbone interact. energy: -1.596 local terms energy: -293.522260 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -56.787 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -82.993 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -988.558813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.558813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.558813 (E_RNA) where: Base-Base interactions energy: -557.774 where: short stacking energy: -244.601 Base-Backbone interact. energy: -0.689 local terms energy: -286.095903 where: bonds (distance) C4'-P energy: -54.958 bonds (distance) P-C4' energy: -59.771 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -69.571 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1013.804937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.804937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.804937 (E_RNA) where: Base-Base interactions energy: -601.530 where: short stacking energy: -266.586 Base-Backbone interact. energy: -1.149 local terms energy: -267.125750 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -77.741 Dist. restrs. and SS energy: -144.000 (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: 301 Temperature: 1.100000 Total energy: -935.622441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.622441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.422441 (E_RNA) where: Base-Base interactions energy: -542.784 where: short stacking energy: -237.837 Base-Backbone interact. energy: -0.173 local terms energy: -250.464944 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -65.431 Dist. restrs. and SS energy: -142.200 (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: 301 Temperature: 1.150000 Total energy: -921.538629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.538629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.538629 (E_RNA) where: Base-Base interactions energy: -540.888 where: short stacking energy: -248.985 Base-Backbone interact. energy: -1.589 local terms energy: -235.060939 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -61.808 Dist. restrs. and SS energy: -144.000 (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: 301 Temperature: 1.200000 Total energy: -892.057899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.057899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.457899 (E_RNA) where: Base-Base interactions energy: -540.043 where: short stacking energy: -212.211 Base-Backbone interact. energy: -1.999 local terms energy: -211.416021 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: -138.600 (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: 301 Temperature: 1.250000 Total energy: -838.024970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.024970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.424970 (E_RNA) where: Base-Base interactions energy: -472.427 where: short stacking energy: -207.793 Base-Backbone interact. energy: 5.634 local terms energy: -232.632376 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: -138.600 (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: 301 Temperature: 1.300000 Total energy: -813.743532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.743532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.143532 (E_RNA) where: Base-Base interactions energy: -468.564 where: short stacking energy: -196.196 Base-Backbone interact. energy: -0.890 local terms energy: -205.689273 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: -138.600 (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: 301 Temperature: 1.350000 Total energy: -688.942235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.942235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.942235 (E_RNA) where: Base-Base interactions energy: -394.347 where: short stacking energy: -159.909 Base-Backbone interact. energy: -2.119 local terms energy: -184.475940 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -16.806 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: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1092.664521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.664521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.664521 (E_RNA) where: Base-Base interactions energy: -652.494 where: short stacking energy: -285.251 Base-Backbone interact. energy: -2.452 local terms energy: -293.718967 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -64.149 flat angles P-C4'-P energy: -45.752 tors. eta vs tors. theta energy: -77.673 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1063.924528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.924528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.524528 (E_RNA) where: Base-Base interactions energy: -647.173 where: short stacking energy: -257.112 Base-Backbone interact. energy: -0.483 local terms energy: -275.868458 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -63.966 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -76.092 Dist. restrs. and SS energy: -140.400 (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: 302 Temperature: 1.000000 Total energy: -1037.003413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.003413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.803413 (E_RNA) where: Base-Base interactions energy: -620.310 where: short stacking energy: -279.857 Base-Backbone interact. energy: 0.323 local terms energy: -274.816366 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -78.850 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -989.888445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.888445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.688445 (E_RNA) where: Base-Base interactions energy: -588.582 where: short stacking energy: -257.318 Base-Backbone interact. energy: -1.909 local terms energy: -257.197518 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -69.663 Dist. restrs. and SS energy: -142.200 (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: 302 Temperature: 1.100000 Total energy: -955.368279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.368279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.168279 (E_RNA) where: Base-Base interactions energy: -551.315 where: short stacking energy: -247.253 Base-Backbone interact. energy: 0.009 local terms energy: -261.861420 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -61.526 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -60.869 Dist. restrs. and SS energy: -142.200 (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: 302 Temperature: 1.150000 Total energy: -916.380133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.380133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.380133 (E_RNA) where: Base-Base interactions energy: -535.976 where: short stacking energy: -230.959 Base-Backbone interact. energy: 1.200 local terms energy: -237.604094 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: -144.000 (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: 302 Temperature: 1.200000 Total energy: -904.659048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.659048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.259048 (E_RNA) where: Base-Base interactions energy: -531.682 where: short stacking energy: -209.915 Base-Backbone interact. energy: -1.730 local terms energy: -230.846533 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -56.703 Dist. restrs. and SS energy: -140.400 (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: 302 Temperature: 1.250000 Total energy: -841.242796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.242796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.842796 (E_RNA) where: Base-Base interactions energy: -479.849 where: short stacking energy: -210.907 Base-Backbone interact. energy: -1.523 local terms energy: -219.470666 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: -140.400 (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: 302 Temperature: 1.300000 Total energy: -804.726310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.726310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.926310 (E_RNA) where: Base-Base interactions energy: -465.355 where: short stacking energy: -195.179 Base-Backbone interact. energy: 0.530 local terms energy: -203.100708 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: -136.800 (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: 302 Temperature: 1.350000 Total energy: -694.331959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.331959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.931959 (E_RNA) where: Base-Base interactions energy: -378.376 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.294 local terms energy: -202.261968 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -34.833 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: 303 Temperature: 0.900000 Total energy: -1082.012924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.012924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.012924 (E_RNA) where: Base-Base interactions energy: -657.378 where: short stacking energy: -286.655 Base-Backbone interact. energy: -3.487 local terms energy: -277.148080 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -77.290 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1077.830937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.830937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.630937 (E_RNA) where: Base-Base interactions energy: -647.507 where: short stacking energy: -292.417 Base-Backbone interact. energy: -2.536 local terms energy: -285.588038 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -80.652 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1023.254045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.254045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.054045 (E_RNA) where: Base-Base interactions energy: -606.403 where: short stacking energy: -272.085 Base-Backbone interact. energy: -0.183 local terms energy: -274.467477 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -79.203 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -958.979515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.979515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.779515 (E_RNA) where: Base-Base interactions energy: -557.023 where: short stacking energy: -250.911 Base-Backbone interact. energy: -0.142 local terms energy: -259.614649 where: bonds (distance) C4'-P energy: -57.686 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -61.560 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -953.456712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.456712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.456712 (E_RNA) where: Base-Base interactions energy: -565.403 where: short stacking energy: -238.644 Base-Backbone interact. energy: -0.076 local terms energy: -243.978621 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -62.712 Dist. restrs. and SS energy: -144.000 (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: 303 Temperature: 1.150000 Total energy: -919.768086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.768086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.768086 (E_RNA) where: Base-Base interactions energy: -534.135 where: short stacking energy: -226.705 Base-Backbone interact. energy: -0.261 local terms energy: -241.372243 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: -144.000 (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: 303 Temperature: 1.200000 Total energy: -886.649794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.649794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.649794 (E_RNA) where: Base-Base interactions energy: -501.209 where: short stacking energy: -233.793 Base-Backbone interact. energy: 1.416 local terms energy: -242.856133 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: -144.000 (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: 303 Temperature: 1.250000 Total energy: -837.218268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.218268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.818268 (E_RNA) where: Base-Base interactions energy: -496.050 where: short stacking energy: -202.331 Base-Backbone interact. energy: -1.256 local terms energy: -199.512021 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -54.723 Dist. restrs. and SS energy: -140.400 (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: 303 Temperature: 1.300000 Total energy: -785.223180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.223180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.023180 (E_RNA) where: Base-Base interactions energy: -453.735 where: short stacking energy: -169.572 Base-Backbone interact. energy: 2.640 local terms energy: -191.928118 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: -142.200 (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: 303 Temperature: 1.350000 Total energy: -715.072364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.072364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.272364 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -163.937 Base-Backbone interact. energy: 2.623 local terms energy: -180.918835 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -30.928 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: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1095.716566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.716566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.716566 (E_RNA) where: Base-Base interactions energy: -657.544 where: short stacking energy: -281.465 Base-Backbone interact. energy: -1.355 local terms energy: -292.817953 where: bonds (distance) C4'-P energy: -63.047 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -78.122 Dist. restrs. and SS energy: -144.000 (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: 304 Temperature: 0.950000 Total energy: -1079.164768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.164768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.164768 (E_RNA) where: Base-Base interactions energy: -627.760 where: short stacking energy: -274.507 Base-Backbone interact. energy: -3.287 local terms energy: -304.118420 where: bonds (distance) C4'-P energy: -59.787 bonds (distance) P-C4' energy: -56.187 flat angles C4'-P-C4' energy: -61.360 flat angles P-C4'-P energy: -46.532 tors. eta vs tors. theta energy: -80.253 Dist. restrs. and SS energy: -144.000 (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: 304 Temperature: 1.000000 Total energy: -1003.783639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.783639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.583639 (E_RNA) where: Base-Base interactions energy: -591.271 where: short stacking energy: -269.271 Base-Backbone interact. energy: -2.555 local terms energy: -267.757616 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -72.531 Dist. restrs. and SS energy: -142.200 (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: 304 Temperature: 1.050000 Total energy: -993.819754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.819754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.619754 (E_RNA) where: Base-Base interactions energy: -583.449 where: short stacking energy: -286.685 Base-Backbone interact. energy: 3.980 local terms energy: -272.150971 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -74.662 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -937.771220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.771220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.371220 (E_RNA) where: Base-Base interactions energy: -545.641 where: short stacking energy: -251.146 Base-Backbone interact. energy: -1.281 local terms energy: -250.449812 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -60.228 Dist. restrs. and SS energy: -140.400 (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: 304 Temperature: 1.150000 Total energy: -913.290693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.290693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.290693 (E_RNA) where: Base-Base interactions energy: -513.750 where: short stacking energy: -224.492 Base-Backbone interact. energy: 2.196 local terms energy: -257.736878 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -56.924 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -61.831 Dist. restrs. and SS energy: -144.000 (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: 304 Temperature: 1.200000 Total energy: -888.477085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.477085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.477085 (E_RNA) where: Base-Base interactions energy: -512.960 where: short stacking energy: -231.996 Base-Backbone interact. energy: 0.812 local terms energy: -232.329258 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -64.262 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: -144.000 (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: 304 Temperature: 1.250000 Total energy: -836.821068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.821068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.821068 (E_RNA) where: Base-Base interactions energy: -461.056 where: short stacking energy: -194.292 Base-Backbone interact. energy: -0.971 local terms energy: -239.793526 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: -135.000 (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: 304 Temperature: 1.300000 Total energy: -794.783798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.783798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.383798 (E_RNA) where: Base-Base interactions energy: -464.302 where: short stacking energy: -192.446 Base-Backbone interact. energy: -0.674 local terms energy: -189.407818 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: -140.400 (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: 304 Temperature: 1.350000 Total energy: -689.033797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.033797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.433797 (E_RNA) where: Base-Base interactions energy: -374.788 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.332 local terms energy: -193.313722 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -33.111 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: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1085.506777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.506777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.506777 (E_RNA) where: Base-Base interactions energy: -661.763 where: short stacking energy: -285.275 Base-Backbone interact. energy: -1.712 local terms energy: -278.032711 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -82.606 Dist. restrs. and SS energy: -144.000 (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: 305 Temperature: 0.950000 Total energy: -1068.573999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.573999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.373999 (E_RNA) where: Base-Base interactions energy: -641.162 where: short stacking energy: -283.316 Base-Backbone interact. energy: -4.576 local terms energy: -280.636552 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -80.014 Dist. restrs. and SS energy: -142.200 (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: 305 Temperature: 1.000000 Total energy: -1011.329818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.329818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.329818 (E_RNA) where: Base-Base interactions energy: -588.642 where: short stacking energy: -275.816 Base-Backbone interact. energy: -0.365 local terms energy: -278.322841 where: bonds (distance) C4'-P energy: -52.789 bonds (distance) P-C4' energy: -53.076 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -76.815 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -971.036138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.036138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.836138 (E_RNA) where: Base-Base interactions energy: -555.865 where: short stacking energy: -257.658 Base-Backbone interact. energy: -0.090 local terms energy: -272.881468 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -61.057 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -69.811 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -959.956588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.956588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.956588 (E_RNA) where: Base-Base interactions energy: -552.647 where: short stacking energy: -256.569 Base-Backbone interact. energy: -1.143 local terms energy: -262.166833 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -67.691 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -895.971678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.971678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.571678 (E_RNA) where: Base-Base interactions energy: -513.647 where: short stacking energy: -223.064 Base-Backbone interact. energy: 0.075 local terms energy: -241.999214 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -56.459 Dist. restrs. and SS energy: -140.400 (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: -911.108948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.108948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.708948 (E_RNA) where: Base-Base interactions energy: -541.097 where: short stacking energy: -242.865 Base-Backbone interact. energy: -0.151 local terms energy: -229.460644 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -55.971 Dist. restrs. and SS energy: -140.400 (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: 305 Temperature: 1.250000 Total energy: -809.198585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.198585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.398585 (E_RNA) where: Base-Base interactions energy: -469.492 where: short stacking energy: -196.295 Base-Backbone interact. energy: -2.181 local terms energy: -200.726347 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: -136.800 (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: 305 Temperature: 1.300000 Total energy: -814.784970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.784970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.784970 (E_RNA) where: Base-Base interactions energy: -452.039 where: short stacking energy: -198.538 Base-Backbone interact. energy: -0.027 local terms energy: -218.719442 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: -144.000 (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: 305 Temperature: 1.350000 Total energy: -685.563453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.563453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.763453 (E_RNA) where: Base-Base interactions energy: -372.967 where: short stacking energy: -168.639 Base-Backbone interact. energy: 7.565 local terms energy: -201.361995 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: -118.800 (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: 306 Temperature: 0.900000 Total energy: -1095.312673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.312673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.112673 (E_RNA) where: Base-Base interactions energy: -659.969 where: short stacking energy: -277.733 Base-Backbone interact. energy: -4.866 local terms energy: -288.277829 where: bonds (distance) C4'-P energy: -57.585 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -73.788 Dist. restrs. and SS energy: -142.200 (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: 306 Temperature: 0.950000 Total energy: -1058.488550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.488550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.488550 (E_RNA) where: Base-Base interactions energy: -633.038 where: short stacking energy: -277.845 Base-Backbone interact. energy: -1.979 local terms energy: -279.471912 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -75.000 Dist. restrs. and SS energy: -144.000 (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: 306 Temperature: 1.000000 Total energy: -992.052619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.052619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.652619 (E_RNA) where: Base-Base interactions energy: -582.339 where: short stacking energy: -268.980 Base-Backbone interact. energy: -0.612 local terms energy: -268.701729 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -66.486 Dist. restrs. and SS energy: -140.400 (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: 306 Temperature: 1.050000 Total energy: -964.400375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.400375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.000375 (E_RNA) where: Base-Base interactions energy: -566.748 where: short stacking energy: -258.780 Base-Backbone interact. energy: 1.709 local terms energy: -258.961941 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -66.145 Dist. restrs. and SS energy: -140.400 (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: 306 Temperature: 1.100000 Total energy: -920.594521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.594521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.394521 (E_RNA) where: Base-Base interactions energy: -523.574 where: short stacking energy: -220.398 Base-Backbone interact. energy: 0.438 local terms energy: -255.258325 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -61.346 Dist. restrs. and SS energy: -142.200 (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: 306 Temperature: 1.150000 Total energy: -914.903020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.903020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.703020 (E_RNA) where: Base-Base interactions energy: -542.020 where: short stacking energy: -226.386 Base-Backbone interact. energy: -1.734 local terms energy: -228.948861 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: -142.200 (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: 306 Temperature: 1.200000 Total energy: -901.833738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.833738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.033738 (E_RNA) where: Base-Base interactions energy: -540.835 where: short stacking energy: -227.296 Base-Backbone interact. energy: 4.802 local terms energy: -229.001295 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: -136.800 (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: 306 Temperature: 1.250000 Total energy: -828.039324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.039324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.639324 (E_RNA) where: Base-Base interactions energy: -479.995 where: short stacking energy: -202.628 Base-Backbone interact. energy: -0.954 local terms energy: -206.690312 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: -140.400 (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: 306 Temperature: 1.300000 Total energy: -825.925629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.925629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.725629 (E_RNA) where: Base-Base interactions energy: -463.451 where: short stacking energy: -195.620 Base-Backbone interact. energy: 1.483 local terms energy: -221.757568 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: -142.200 (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: 306 Temperature: 1.350000 Total energy: -686.096571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.096571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.496571 (E_RNA) where: Base-Base interactions energy: -378.928 where: short stacking energy: -160.413 Base-Backbone interact. energy: 0.912 local terms energy: -187.481260 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -22.129 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: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1092.521090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.521090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.321090 (E_RNA) where: Base-Base interactions energy: -659.365 where: short stacking energy: -273.923 Base-Backbone interact. energy: -2.012 local terms energy: -288.943634 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -82.453 Dist. restrs. and SS energy: -142.200 (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: 307 Temperature: 0.950000 Total energy: -1068.832590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.832590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.832590 (E_RNA) where: Base-Base interactions energy: -637.204 where: short stacking energy: -287.501 Base-Backbone interact. energy: -1.383 local terms energy: -286.245519 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -58.065 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -79.818 Dist. restrs. and SS energy: -144.000 (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: 307 Temperature: 1.000000 Total energy: -992.873431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.873431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.873431 (E_RNA) where: Base-Base interactions energy: -576.897 where: short stacking energy: -265.766 Base-Backbone interact. energy: -0.870 local terms energy: -271.106972 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -73.253 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -972.781282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.781282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.581282 (E_RNA) where: Base-Base interactions energy: -561.853 where: short stacking energy: -246.317 Base-Backbone interact. energy: 0.777 local terms energy: -269.504314 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -61.956 Dist. restrs. and SS energy: -142.200 (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: 307 Temperature: 1.100000 Total energy: -908.621648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.621648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.221648 (E_RNA) where: Base-Base interactions energy: -519.591 where: short stacking energy: -241.063 Base-Backbone interact. energy: -0.927 local terms energy: -247.703987 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -61.007 Dist. restrs. and SS energy: -140.400 (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: 307 Temperature: 1.150000 Total energy: -906.645350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.645350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.445350 (E_RNA) where: Base-Base interactions energy: -508.478 where: short stacking energy: -221.151 Base-Backbone interact. energy: -1.114 local terms energy: -254.854046 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -56.421 Dist. restrs. and SS energy: -142.200 (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: 307 Temperature: 1.200000 Total energy: -878.028584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.028584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.628584 (E_RNA) where: Base-Base interactions energy: -516.684 where: short stacking energy: -228.687 Base-Backbone interact. energy: 2.088 local terms energy: -223.032347 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: -140.400 (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: 307 Temperature: 1.250000 Total energy: -862.437443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.437443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.237443 (E_RNA) where: Base-Base interactions energy: -492.231 where: short stacking energy: -220.288 Base-Backbone interact. energy: -0.737 local terms energy: -227.268787 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -58.925 Dist. restrs. and SS energy: -142.200 (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: 307 Temperature: 1.300000 Total energy: -854.153485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.153485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.953485 (E_RNA) where: Base-Base interactions energy: -492.603 where: short stacking energy: -209.593 Base-Backbone interact. energy: -0.781 local terms energy: -218.569694 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: -142.200 (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: 307 Temperature: 1.350000 Total energy: -693.169142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.169142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.569142 (E_RNA) where: Base-Base interactions energy: -373.008 where: short stacking energy: -158.099 Base-Backbone interact. energy: 0.943 local terms energy: -200.503803 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: -120.600 (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: 308 Temperature: 0.900000 Total energy: -1093.879443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.879443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.879443 (E_RNA) where: Base-Base interactions energy: -662.404 where: short stacking energy: -284.985 Base-Backbone interact. energy: -1.548 local terms energy: -285.927353 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -80.890 Dist. restrs. and SS energy: -144.000 (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: 308 Temperature: 0.950000 Total energy: -1055.123456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.123456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.123456 (E_RNA) where: Base-Base interactions energy: -633.349 where: short stacking energy: -274.807 Base-Backbone interact. energy: -2.697 local terms energy: -275.078380 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -62.889 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -75.542 Dist. restrs. and SS energy: -144.000 (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: 308 Temperature: 1.000000 Total energy: -1012.833660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.833660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.633660 (E_RNA) where: Base-Base interactions energy: -607.185 where: short stacking energy: -267.247 Base-Backbone interact. energy: -2.171 local terms energy: -261.277830 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -70.556 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1003.067325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.067325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.467325 (E_RNA) where: Base-Base interactions energy: -598.814 where: short stacking energy: -253.911 Base-Backbone interact. energy: -1.242 local terms energy: -264.411686 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -65.306 Dist. restrs. and SS energy: -138.600 (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: 308 Temperature: 1.100000 Total energy: -923.309193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.309193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.109193 (E_RNA) where: Base-Base interactions energy: -528.260 where: short stacking energy: -236.082 Base-Backbone interact. energy: 0.388 local terms energy: -253.236783 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -60.383 Dist. restrs. and SS energy: -142.200 (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: 308 Temperature: 1.150000 Total energy: -909.100395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.100395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.900395 (E_RNA) where: Base-Base interactions energy: -538.737 where: short stacking energy: -219.055 Base-Backbone interact. energy: -0.446 local terms energy: -227.716921 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: -142.200 (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: 308 Temperature: 1.200000 Total energy: -881.378176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.378176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.378176 (E_RNA) where: Base-Base interactions energy: -509.194 where: short stacking energy: -225.351 Base-Backbone interact. energy: 0.966 local terms energy: -229.150034 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: -144.000 (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: 308 Temperature: 1.250000 Total energy: -888.434210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.434210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.234210 (E_RNA) where: Base-Base interactions energy: -545.528 where: short stacking energy: -220.800 Base-Backbone interact. energy: -0.433 local terms energy: -200.273013 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: -142.200 (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: 308 Temperature: 1.300000 Total energy: -833.688030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.688030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.688030 (E_RNA) where: Base-Base interactions energy: -475.745 where: short stacking energy: -221.238 Base-Backbone interact. energy: -1.525 local terms energy: -212.418508 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: -144.000 (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: 308 Temperature: 1.350000 Total energy: -696.632168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.632168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.032168 (E_RNA) where: Base-Base interactions energy: -418.295 where: short stacking energy: -185.906 Base-Backbone interact. energy: -0.240 local terms energy: -166.497449 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -35.191 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: 309 Temperature: 0.900000 Total energy: -1126.527503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.527503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.527503 (E_RNA) where: Base-Base interactions energy: -684.931 where: short stacking energy: -284.185 Base-Backbone interact. energy: -1.558 local terms energy: -296.038717 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -64.919 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -80.104 Dist. restrs. and SS energy: -144.000 (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: 309 Temperature: 0.950000 Total energy: -1014.843993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.843993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.643993 (E_RNA) where: Base-Base interactions energy: -596.742 where: short stacking energy: -267.947 Base-Backbone interact. energy: 3.504 local terms energy: -279.405395 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -75.403 Dist. restrs. and SS energy: -142.200 (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: 309 Temperature: 1.000000 Total energy: -1032.430831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.430831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.230831 (E_RNA) where: Base-Base interactions energy: -605.943 where: short stacking energy: -266.590 Base-Backbone interact. energy: 0.446 local terms energy: -284.734024 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -73.857 Dist. restrs. and SS energy: -142.200 (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: 309 Temperature: 1.050000 Total energy: -941.280767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.280767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.080767 (E_RNA) where: Base-Base interactions energy: -547.995 where: short stacking energy: -237.855 Base-Backbone interact. energy: -0.641 local terms energy: -250.445465 where: bonds (distance) C4'-P energy: -57.703 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -54.273 Dist. restrs. and SS energy: -142.200 (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: 309 Temperature: 1.100000 Total energy: -948.856447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.856447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.256447 (E_RNA) where: Base-Base interactions energy: -558.045 where: short stacking energy: -265.070 Base-Backbone interact. energy: -0.743 local terms energy: -251.468810 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -46.720 tors. eta vs tors. theta energy: -62.005 Dist. restrs. and SS energy: -138.600 (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: 309 Temperature: 1.150000 Total energy: -918.344615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.344615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.144615 (E_RNA) where: Base-Base interactions energy: -538.278 where: short stacking energy: -231.210 Base-Backbone interact. energy: -0.537 local terms energy: -237.329301 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -57.052 Dist. restrs. and SS energy: -142.200 (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: 309 Temperature: 1.200000 Total energy: -886.171519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.171519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.171519 (E_RNA) where: Base-Base interactions energy: -497.400 where: short stacking energy: -213.886 Base-Backbone interact. energy: 2.256 local terms energy: -247.027613 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -61.761 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -54.447 Dist. restrs. and SS energy: -144.000 (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: 309 Temperature: 1.250000 Total energy: -862.365434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.365434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.365434 (E_RNA) where: Base-Base interactions energy: -476.571 where: short stacking energy: -210.552 Base-Backbone interact. energy: -1.117 local terms energy: -240.677519 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -59.344 Dist. restrs. and SS energy: -144.000 (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: 309 Temperature: 1.300000 Total energy: -806.383789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.383789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.183789 (E_RNA) where: Base-Base interactions energy: -450.782 where: short stacking energy: -185.128 Base-Backbone interact. energy: -1.192 local terms energy: -212.209965 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: -142.200 (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: 309 Temperature: 1.350000 Total energy: -730.993622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.993622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.593622 (E_RNA) where: Base-Base interactions energy: -407.112 where: short stacking energy: -157.615 Base-Backbone interact. energy: -1.800 local terms energy: -199.681434 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: -122.400 (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: 310 Temperature: 0.900000 Total energy: -1102.418567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.418567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.218567 (E_RNA) where: Base-Base interactions energy: -656.261 where: short stacking energy: -272.793 Base-Backbone interact. energy: -3.098 local terms energy: -300.858832 where: bonds (distance) C4'-P energy: -56.872 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -67.660 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -81.243 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1019.222741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.222741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.022741 (E_RNA) where: Base-Base interactions energy: -584.606 where: short stacking energy: -252.469 Base-Backbone interact. energy: -0.585 local terms energy: -291.831689 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -63.455 flat angles C4'-P-C4' energy: -61.117 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -72.077 Dist. restrs. and SS energy: -142.200 (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: 310 Temperature: 1.000000 Total energy: -1065.483284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.483284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.883284 (E_RNA) where: Base-Base interactions energy: -642.512 where: short stacking energy: -281.774 Base-Backbone interact. energy: -0.916 local terms energy: -283.455782 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -58.556 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -81.536 Dist. restrs. and SS energy: -138.600 (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: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -962.484846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.484846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.084846 (E_RNA) where: Base-Base interactions energy: -550.831 where: short stacking energy: -246.516 Base-Backbone interact. energy: -1.745 local terms energy: -269.508737 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -45.576 tors. eta vs tors. theta energy: -62.585 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -951.809271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.809271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.809271 (E_RNA) where: Base-Base interactions energy: -552.279 where: short stacking energy: -240.090 Base-Backbone interact. energy: -0.810 local terms energy: -254.720281 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -66.328 Dist. restrs. and SS energy: -144.000 (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: 310 Temperature: 1.150000 Total energy: -891.992713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.992713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.792713 (E_RNA) where: Base-Base interactions energy: -502.467 where: short stacking energy: -215.254 Base-Backbone interact. energy: 0.494 local terms energy: -247.819729 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -56.507 Dist. restrs. and SS energy: -142.200 (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: 310 Temperature: 1.200000 Total energy: -888.804612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.804612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.204612 (E_RNA) where: Base-Base interactions energy: -515.834 where: short stacking energy: -224.739 Base-Backbone interact. energy: -0.818 local terms energy: -233.553077 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -57.700 Dist. restrs. and SS energy: -138.600 (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: 310 Temperature: 1.250000 Total energy: -865.259047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.259047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.859047 (E_RNA) where: Base-Base interactions energy: -483.861 where: short stacking energy: -200.540 Base-Backbone interact. energy: -1.053 local terms energy: -239.944784 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: -140.400 (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: 310 Temperature: 1.300000 Total energy: -857.120006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.120006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.120006 (E_RNA) where: Base-Base interactions energy: -479.185 where: short stacking energy: -207.025 Base-Backbone interact. energy: 0.601 local terms energy: -234.536158 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: -144.000 (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: 310 Temperature: 1.350000 Total energy: -718.201092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.201092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.001092 (E_RNA) where: Base-Base interactions energy: -407.335 where: short stacking energy: -174.545 Base-Backbone interact. energy: -0.312 local terms energy: -195.353721 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -33.975 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: 311 Temperature: 0.900000 Total energy: -1101.518903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.518903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.518903 (E_RNA) where: Base-Base interactions energy: -649.483 where: short stacking energy: -282.143 Base-Backbone interact. energy: -3.111 local terms energy: -304.924994 where: bonds (distance) C4'-P energy: -53.377 bonds (distance) P-C4' energy: -63.532 flat angles C4'-P-C4' energy: -65.267 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -80.120 Dist. restrs. and SS energy: -144.000 (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: 311 Temperature: 0.950000 Total energy: -1025.858012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.858012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.858012 (E_RNA) where: Base-Base interactions energy: -595.144 where: short stacking energy: -264.548 Base-Backbone interact. energy: 1.868 local terms energy: -288.581466 where: bonds (distance) C4'-P energy: -62.470 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -44.944 tors. eta vs tors. theta energy: -78.057 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1010.557575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.557575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.357575 (E_RNA) where: Base-Base interactions energy: -601.933 where: short stacking energy: -261.575 Base-Backbone interact. energy: -1.537 local terms energy: -264.887141 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -66.026 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -68.611 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -956.687784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.687784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.487784 (E_RNA) where: Base-Base interactions energy: -558.950 where: short stacking energy: -235.394 Base-Backbone interact. energy: 1.625 local terms energy: -257.161958 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -59.976 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -57.396 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -910.078663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.078663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.478663 (E_RNA) where: Base-Base interactions energy: -525.208 where: short stacking energy: -244.749 Base-Backbone interact. energy: 0.336 local terms energy: -246.607217 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -68.937 Dist. restrs. and SS energy: -138.600 (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: 311 Temperature: 1.150000 Total energy: -899.265300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.265300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.265300 (E_RNA) where: Base-Base interactions energy: -528.320 where: short stacking energy: -215.500 Base-Backbone interact. energy: -1.670 local terms energy: -225.275214 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -54.928 Dist. restrs. and SS energy: -144.000 (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: 311 Temperature: 1.200000 Total energy: -905.779358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.779358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.379358 (E_RNA) where: Base-Base interactions energy: -507.864 where: short stacking energy: -226.826 Base-Backbone interact. energy: -1.540 local terms energy: -255.974786 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: -140.400 (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: 311 Temperature: 1.250000 Total energy: -833.200056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.200056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.600056 (E_RNA) where: Base-Base interactions energy: -480.233 where: short stacking energy: -196.911 Base-Backbone interact. energy: -1.531 local terms energy: -212.836653 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -801.045415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.045415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.045415 (E_RNA) where: Base-Base interactions energy: -445.284 where: short stacking energy: -182.017 Base-Backbone interact. energy: -0.204 local terms energy: -211.557514 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: -144.000 (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: 311 Temperature: 1.350000 Total energy: -697.287354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.287354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.287354 (E_RNA) where: Base-Base interactions energy: -390.770 where: short stacking energy: -177.606 Base-Backbone interact. energy: 0.565 local terms energy: -199.082231 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -26.441 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: 312 Temperature: 0.900000 Total energy: -1090.956175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.956175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.956175 (E_RNA) where: Base-Base interactions energy: -648.458 where: short stacking energy: -276.155 Base-Backbone interact. energy: -2.015 local terms energy: -296.482656 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -56.232 flat angles C4'-P-C4' energy: -64.193 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -80.816 Dist. restrs. and SS energy: -144.000 (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: 312 Temperature: 0.950000 Total energy: -1029.616550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.616550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.216550 (E_RNA) where: Base-Base interactions energy: -595.227 where: short stacking energy: -266.998 Base-Backbone interact. energy: -3.580 local terms energy: -290.409611 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -60.137 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -75.872 Dist. restrs. and SS energy: -140.400 (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: 312 Temperature: 1.000000 Total energy: -1034.989618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.989618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.789618 (E_RNA) where: Base-Base interactions energy: -617.485 where: short stacking energy: -266.615 Base-Backbone interact. energy: -3.651 local terms energy: -271.653373 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -42.685 tors. eta vs tors. theta energy: -76.191 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -975.752092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.752092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.752092 (E_RNA) where: Base-Base interactions energy: -572.617 where: short stacking energy: -256.603 Base-Backbone interact. energy: -0.237 local terms energy: -258.898733 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -70.229 Dist. restrs. and SS energy: -144.000 (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: 312 Temperature: 1.100000 Total energy: -917.593502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.593502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.393502 (E_RNA) where: Base-Base interactions energy: -522.600 where: short stacking energy: -210.671 Base-Backbone interact. energy: -1.296 local terms energy: -251.497713 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: -142.200 (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: 312 Temperature: 1.150000 Total energy: -937.555905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.555905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.955905 (E_RNA) where: Base-Base interactions energy: -537.748 where: short stacking energy: -234.597 Base-Backbone interact. energy: 1.168 local terms energy: -262.376242 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -65.592 Dist. restrs. and SS energy: -138.600 (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: 312 Temperature: 1.200000 Total energy: -885.387393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.387393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.787393 (E_RNA) where: Base-Base interactions energy: -508.975 where: short stacking energy: -215.964 Base-Backbone interact. energy: -2.623 local terms energy: -235.189271 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: -138.600 (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: -847.575978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.575978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.575978 (E_RNA) where: Base-Base interactions energy: -474.861 where: short stacking energy: -197.592 Base-Backbone interact. energy: -1.135 local terms energy: -227.580005 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: -144.000 (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: 312 Temperature: 1.300000 Total energy: -806.888679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.888679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.488679 (E_RNA) where: Base-Base interactions energy: -475.956 where: short stacking energy: -197.343 Base-Backbone interact. energy: 0.282 local terms energy: -190.814449 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: -140.400 (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: 312 Temperature: 1.350000 Total energy: -699.586331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.586331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.186331 (E_RNA) where: Base-Base interactions energy: -393.944 where: short stacking energy: -156.935 Base-Backbone interact. energy: 2.211 local terms energy: -176.452756 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: -131.400 (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: 313 Temperature: 0.900000 Total energy: -1090.019698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.019698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.819698 (E_RNA) where: Base-Base interactions energy: -655.780 where: short stacking energy: -275.874 Base-Backbone interact. energy: -2.184 local terms energy: -289.855375 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -64.752 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -81.798 Dist. restrs. and SS energy: -142.200 (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: 313 Temperature: 0.950000 Total energy: -1039.747920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.747920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.547920 (E_RNA) where: Base-Base interactions energy: -622.454 where: short stacking energy: -279.921 Base-Backbone interact. energy: -1.242 local terms energy: -273.851842 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -71.056 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -987.607590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.607590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.007590 (E_RNA) where: Base-Base interactions energy: -568.758 where: short stacking energy: -264.330 Base-Backbone interact. energy: -2.180 local terms energy: -278.070011 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -77.246 Dist. restrs. and SS energy: -138.600 (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: 313 Temperature: 1.050000 Total energy: -948.894363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.894363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.694363 (E_RNA) where: Base-Base interactions energy: -537.810 where: short stacking energy: -252.156 Base-Backbone interact. energy: -1.103 local terms energy: -267.781853 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -64.993 Dist. restrs. and SS energy: -142.200 (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: 313 Temperature: 1.100000 Total energy: -939.545875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.545875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.145875 (E_RNA) where: Base-Base interactions energy: -538.857 where: short stacking energy: -231.598 Base-Backbone interact. energy: -0.488 local terms energy: -259.801699 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -57.674 Dist. restrs. and SS energy: -140.400 (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: 313 Temperature: 1.150000 Total energy: -935.402555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.402555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.002555 (E_RNA) where: Base-Base interactions energy: -546.779 where: short stacking energy: -244.712 Base-Backbone interact. energy: -2.399 local terms energy: -245.824762 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: -140.400 (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: -856.982054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.982054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.982054 (E_RNA) where: Base-Base interactions energy: -488.720 where: short stacking energy: -203.325 Base-Backbone interact. energy: -1.534 local terms energy: -222.727318 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: -144.000 (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: 313 Temperature: 1.250000 Total energy: -856.555322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.555322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.155322 (E_RNA) where: Base-Base interactions energy: -520.142 where: short stacking energy: -214.843 Base-Backbone interact. energy: 1.365 local terms energy: -197.378602 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: -140.400 (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: 313 Temperature: 1.300000 Total energy: -865.419993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.419993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.019993 (E_RNA) where: Base-Base interactions energy: -504.207 where: short stacking energy: -219.439 Base-Backbone interact. energy: 0.338 local terms energy: -221.151095 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -59.798 Dist. restrs. and SS energy: -140.400 (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: 313 Temperature: 1.350000 Total energy: -727.016882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.016882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.016882 (E_RNA) where: Base-Base interactions energy: -391.637 where: short stacking energy: -148.781 Base-Backbone interact. energy: 0.449 local terms energy: -191.829644 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: -144.000 (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: 314 Temperature: 0.900000 Total energy: -1098.638430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.638430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.038430 (E_RNA) where: Base-Base interactions energy: -662.322 where: short stacking energy: -282.630 Base-Backbone interact. energy: -2.870 local terms energy: -294.845915 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -60.899 flat angles P-C4'-P energy: -45.241 tors. eta vs tors. theta energy: -82.558 Dist. restrs. and SS energy: -138.600 (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: 314 Temperature: 0.950000 Total energy: -1044.870022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.870022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.670022 (E_RNA) where: Base-Base interactions energy: -621.677 where: short stacking energy: -268.905 Base-Backbone interact. energy: -1.246 local terms energy: -279.747336 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -74.944 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -979.599767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.599767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.199767 (E_RNA) where: Base-Base interactions energy: -574.724 where: short stacking energy: -254.405 Base-Backbone interact. energy: -0.261 local terms energy: -264.214999 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -65.908 Dist. restrs. and SS energy: -140.400 (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: 314 Temperature: 1.050000 Total energy: -942.842270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.842270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.642270 (E_RNA) where: Base-Base interactions energy: -543.063 where: short stacking energy: -220.224 Base-Backbone interact. energy: -0.896 local terms energy: -256.682727 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: -142.200 (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: 314 Temperature: 1.100000 Total energy: -950.461678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.461678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.461678 (E_RNA) where: Base-Base interactions energy: -546.538 where: short stacking energy: -229.600 Base-Backbone interact. energy: -2.320 local terms energy: -257.603927 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -68.352 Dist. restrs. and SS energy: -144.000 (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: 314 Temperature: 1.150000 Total energy: -945.026906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.026906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.426906 (E_RNA) where: Base-Base interactions energy: -550.989 where: short stacking energy: -247.143 Base-Backbone interact. energy: 0.830 local terms energy: -256.268385 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -67.975 Dist. restrs. and SS energy: -138.600 (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: 314 Temperature: 1.200000 Total energy: -876.922280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.922280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.122280 (E_RNA) where: Base-Base interactions energy: -497.526 where: short stacking energy: -211.024 Base-Backbone interact. energy: 0.979 local terms energy: -243.576136 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -55.082 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -850.696624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.696624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.096624 (E_RNA) where: Base-Base interactions energy: -495.851 where: short stacking energy: -211.077 Base-Backbone interact. energy: -0.478 local terms energy: -215.768236 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -63.004 Dist. restrs. and SS energy: -138.600 (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: 314 Temperature: 1.300000 Total energy: -781.503580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.503580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.503580 (E_RNA) where: Base-Base interactions energy: -428.170 where: short stacking energy: -166.042 Base-Backbone interact. energy: 3.437 local terms energy: -212.770049 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: -144.000 (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: 314 Temperature: 1.350000 Total energy: -797.053943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.053943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.053943 (E_RNA) where: Base-Base interactions energy: -469.242 where: short stacking energy: -203.797 Base-Backbone interact. energy: -0.184 local terms energy: -183.627607 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: -144.000 (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: 315 Temperature: 0.900000 Total energy: -1093.386134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.386134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.986134 (E_RNA) where: Base-Base interactions energy: -667.952 where: short stacking energy: -280.949 Base-Backbone interact. energy: -4.568 local terms energy: -280.465847 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -59.293 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -76.744 Dist. restrs. and SS energy: -140.400 (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: 315 Temperature: 0.950000 Total energy: -1058.555977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.555977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.355977 (E_RNA) where: Base-Base interactions energy: -616.798 where: short stacking energy: -272.471 Base-Backbone interact. energy: -2.840 local terms energy: -296.718357 where: bonds (distance) C4'-P energy: -59.079 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -67.417 flat angles P-C4'-P energy: -46.325 tors. eta vs tors. theta energy: -74.619 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -983.521797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.521797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.321797 (E_RNA) where: Base-Base interactions energy: -568.901 where: short stacking energy: -257.338 Base-Backbone interact. energy: -0.929 local terms energy: -271.492502 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -69.585 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -987.450039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.450039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.850039 (E_RNA) where: Base-Base interactions energy: -581.486 where: short stacking energy: -240.644 Base-Backbone interact. energy: -1.549 local terms energy: -265.815227 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -64.321 Dist. restrs. and SS energy: -138.600 (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: 315 Temperature: 1.100000 Total energy: -946.894960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.894960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.894960 (E_RNA) where: Base-Base interactions energy: -562.987 where: short stacking energy: -230.163 Base-Backbone interact. energy: -1.742 local terms energy: -238.165756 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: -144.000 (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: 315 Temperature: 1.150000 Total energy: -927.226347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.226347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.226347 (E_RNA) where: Base-Base interactions energy: -542.765 where: short stacking energy: -234.719 Base-Backbone interact. energy: -0.827 local terms energy: -239.634209 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: -144.000 (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: 315 Temperature: 1.200000 Total energy: -898.272688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.272688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.672688 (E_RNA) where: Base-Base interactions energy: -521.774 where: short stacking energy: -218.449 Base-Backbone interact. energy: 3.147 local terms energy: -241.046004 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -57.952 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -58.451 Dist. restrs. and SS energy: -138.600 (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: 315 Temperature: 1.250000 Total energy: -867.603737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.603737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.403737 (E_RNA) where: Base-Base interactions energy: -504.828 where: short stacking energy: -204.877 Base-Backbone interact. energy: -1.486 local terms energy: -219.089312 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -787.291630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.291630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.291630 (E_RNA) where: Base-Base interactions energy: -433.421 where: short stacking energy: -177.828 Base-Backbone interact. energy: -1.811 local terms energy: -208.059842 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: -144.000 (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: 315 Temperature: 1.350000 Total energy: -787.422453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.422453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.222453 (E_RNA) where: Base-Base interactions energy: -422.266 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.571 local terms energy: -222.385177 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: -142.200 (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: 316 Temperature: 0.900000 Total energy: -1100.363716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.363716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.363716 (E_RNA) where: Base-Base interactions energy: -668.174 where: short stacking energy: -288.117 Base-Backbone interact. energy: -2.809 local terms energy: -285.380439 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -59.093 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -80.401 Dist. restrs. and SS energy: -144.000 (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: 316 Temperature: 0.950000 Total energy: -1050.672881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.672881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.272881 (E_RNA) where: Base-Base interactions energy: -622.779 where: short stacking energy: -288.600 Base-Backbone interact. energy: -2.037 local terms energy: -285.456717 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -65.687 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -81.374 Dist. restrs. and SS energy: -140.400 (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: 316 Temperature: 1.000000 Total energy: -1000.132031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.132031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.132031 (E_RNA) where: Base-Base interactions energy: -584.594 where: short stacking energy: -258.917 Base-Backbone interact. energy: -0.883 local terms energy: -270.654836 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -64.464 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -69.040 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -966.679440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.679440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.479440 (E_RNA) where: Base-Base interactions energy: -554.472 where: short stacking energy: -249.874 Base-Backbone interact. energy: -1.153 local terms energy: -268.855068 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -69.128 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -937.219905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.219905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.019905 (E_RNA) where: Base-Base interactions energy: -540.764 where: short stacking energy: -255.861 Base-Backbone interact. energy: -0.589 local terms energy: -253.666417 where: bonds (distance) C4'-P energy: -58.163 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -64.937 Dist. restrs. and SS energy: -142.200 (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: 316 Temperature: 1.150000 Total energy: -948.402022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.402022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.802022 (E_RNA) where: Base-Base interactions energy: -557.388 where: short stacking energy: -254.487 Base-Backbone interact. energy: -2.012 local terms energy: -250.402007 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -59.959 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -64.489 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -902.542933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.542933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.342933 (E_RNA) where: Base-Base interactions energy: -538.800 where: short stacking energy: -220.543 Base-Backbone interact. energy: 0.100 local terms energy: -221.643389 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: -142.200 (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: 316 Temperature: 1.250000 Total energy: -849.216288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.216288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.016288 (E_RNA) where: Base-Base interactions energy: -489.218 where: short stacking energy: -195.646 Base-Backbone interact. energy: -1.746 local terms energy: -216.052372 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: -142.200 (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: 316 Temperature: 1.300000 Total energy: -820.227040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.227040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.227040 (E_RNA) where: Base-Base interactions energy: -463.754 where: short stacking energy: -177.881 Base-Backbone interact. energy: -0.662 local terms energy: -211.810292 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: -144.000 (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: 316 Temperature: 1.350000 Total energy: -759.003115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.003115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.603115 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -178.107 Base-Backbone interact. energy: 1.473 local terms energy: -190.169176 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: -131.400 (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: 317 Temperature: 0.900000 Total energy: -1101.140685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.140685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.940685 (E_RNA) where: Base-Base interactions energy: -668.276 where: short stacking energy: -283.858 Base-Backbone interact. energy: -5.291 local terms energy: -285.373531 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -59.291 flat angles C4'-P-C4' energy: -60.479 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -75.771 Dist. restrs. and SS energy: -142.200 (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: 317 Temperature: 0.950000 Total energy: -1064.748283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.748283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.548283 (E_RNA) where: Base-Base interactions energy: -623.582 where: short stacking energy: -280.474 Base-Backbone interact. energy: -2.619 local terms energy: -296.346633 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -65.480 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -83.203 Dist. restrs. and SS energy: -142.200 (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: 317 Temperature: 1.000000 Total energy: -981.395739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.395739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.395739 (E_RNA) where: Base-Base interactions energy: -572.094 where: short stacking energy: -231.031 Base-Backbone interact. energy: 0.566 local terms energy: -265.867710 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -62.763 Dist. restrs. and SS energy: -144.000 (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: 317 Temperature: 1.050000 Total energy: -963.188282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.188282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.188282 (E_RNA) where: Base-Base interactions energy: -556.292 where: short stacking energy: -241.642 Base-Backbone interact. energy: -0.508 local terms energy: -262.388146 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -59.522 Dist. restrs. and SS energy: -144.000 (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: 317 Temperature: 1.100000 Total energy: -934.589381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.589381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.389381 (E_RNA) where: Base-Base interactions energy: -547.135 where: short stacking energy: -234.465 Base-Backbone interact. energy: 0.289 local terms energy: -245.543675 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -66.285 Dist. restrs. and SS energy: -142.200 (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: 317 Temperature: 1.150000 Total energy: -936.577467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.577467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.977467 (E_RNA) where: Base-Base interactions energy: -543.915 where: short stacking energy: -240.470 Base-Backbone interact. energy: 8.179 local terms energy: -262.240655 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -69.603 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -870.612246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.612246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.612246 (E_RNA) where: Base-Base interactions energy: -508.023 where: short stacking energy: -216.766 Base-Backbone interact. energy: 0.174 local terms energy: -218.763149 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -58.462 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: -144.000 (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: 317 Temperature: 1.250000 Total energy: -807.824098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.824098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.224098 (E_RNA) where: Base-Base interactions energy: -452.026 where: short stacking energy: -190.833 Base-Backbone interact. energy: -2.168 local terms energy: -215.029951 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: -138.600 (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: 317 Temperature: 1.300000 Total energy: -812.363084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.363084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.363084 (E_RNA) where: Base-Base interactions energy: -468.086 where: short stacking energy: -194.552 Base-Backbone interact. energy: -0.430 local terms energy: -199.847552 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: -144.000 (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: 317 Temperature: 1.350000 Total energy: -791.518216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.518216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.318216 (E_RNA) where: Base-Base interactions energy: -464.779 where: short stacking energy: -200.046 Base-Backbone interact. energy: -0.660 local terms energy: -192.879067 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: -133.200 (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: 318 Temperature: 0.900000 Total energy: -1106.389486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.389486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.389486 (E_RNA) where: Base-Base interactions energy: -648.354 where: short stacking energy: -278.084 Base-Backbone interact. energy: -1.631 local terms energy: -312.404920 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -59.399 flat angles C4'-P-C4' energy: -59.827 flat angles P-C4'-P energy: -50.450 tors. eta vs tors. theta energy: -81.501 Dist. restrs. and SS energy: -144.000 (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: 318 Temperature: 0.950000 Total energy: -1065.699169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.699169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.499169 (E_RNA) where: Base-Base interactions energy: -635.559 where: short stacking energy: -266.008 Base-Backbone interact. energy: -0.552 local terms energy: -287.387436 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -42.673 tors. eta vs tors. theta energy: -74.994 Dist. restrs. and SS energy: -142.200 (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: 318 Temperature: 1.000000 Total energy: -994.112170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.112170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.512170 (E_RNA) where: Base-Base interactions energy: -593.991 where: short stacking energy: -270.287 Base-Backbone interact. energy: 0.186 local terms energy: -261.707387 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -70.135 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -971.965784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.965784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.565784 (E_RNA) where: Base-Base interactions energy: -568.217 where: short stacking energy: -241.582 Base-Backbone interact. energy: -1.828 local terms energy: -261.520856 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -55.820 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -65.486 Dist. restrs. and SS energy: -140.400 (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: 318 Temperature: 1.100000 Total energy: -951.911115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.911115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.511115 (E_RNA) where: Base-Base interactions energy: -541.947 where: short stacking energy: -245.189 Base-Backbone interact. energy: -2.198 local terms energy: -267.365710 where: bonds (distance) C4'-P energy: -59.077 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -62.332 Dist. restrs. and SS energy: -140.400 (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: 318 Temperature: 1.150000 Total energy: -935.042599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.042599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.642599 (E_RNA) where: Base-Base interactions energy: -537.130 where: short stacking energy: -244.259 Base-Backbone interact. energy: 0.382 local terms energy: -257.894846 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: -140.400 (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: 318 Temperature: 1.200000 Total energy: -855.721978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.721978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.121978 (E_RNA) where: Base-Base interactions energy: -508.112 where: short stacking energy: -209.388 Base-Backbone interact. energy: -0.586 local terms energy: -208.423917 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: -138.600 (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: 318 Temperature: 1.250000 Total energy: -829.194559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.194559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.994559 (E_RNA) where: Base-Base interactions energy: -484.895 where: short stacking energy: -206.146 Base-Backbone interact. energy: 2.835 local terms energy: -204.933717 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: -142.200 (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: 318 Temperature: 1.300000 Total energy: -829.981606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.981606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.981606 (E_RNA) where: Base-Base interactions energy: -488.423 where: short stacking energy: -211.773 Base-Backbone interact. energy: 3.851 local terms energy: -210.409826 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: -135.000 (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: 318 Temperature: 1.350000 Total energy: -774.706871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.706871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.306871 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -178.739 Base-Backbone interact. energy: -2.138 local terms energy: -195.741264 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: -140.400 (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: 319 Temperature: 0.900000 Total energy: -1094.443576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.443576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.443576 (E_RNA) where: Base-Base interactions energy: -670.934 where: short stacking energy: -284.601 Base-Backbone interact. energy: -0.311 local terms energy: -279.198557 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -61.340 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -81.634 Dist. restrs. and SS energy: -144.000 (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: 319 Temperature: 0.950000 Total energy: -1056.132212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.132212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.132212 (E_RNA) where: Base-Base interactions energy: -613.529 where: short stacking energy: -281.502 Base-Backbone interact. energy: -1.145 local terms energy: -297.458359 where: bonds (distance) C4'-P energy: -54.129 bonds (distance) P-C4' energy: -56.215 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -44.980 tors. eta vs tors. theta energy: -78.470 Dist. restrs. and SS energy: -144.000 (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: 319 Temperature: 1.000000 Total energy: -999.661399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.661399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.461399 (E_RNA) where: Base-Base interactions energy: -590.866 where: short stacking energy: -271.424 Base-Backbone interact. energy: 0.594 local terms energy: -267.189475 where: bonds (distance) C4'-P energy: -62.912 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -68.339 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -955.552296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.552296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.152296 (E_RNA) where: Base-Base interactions energy: -552.111 where: short stacking energy: -243.622 Base-Backbone interact. energy: -0.317 local terms energy: -262.724286 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -65.384 Dist. restrs. and SS energy: -140.400 (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: 319 Temperature: 1.100000 Total energy: -954.986446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.986446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.986446 (E_RNA) where: Base-Base interactions energy: -555.075 where: short stacking energy: -239.097 Base-Backbone interact. energy: -0.381 local terms energy: -255.530211 where: bonds (distance) C4'-P energy: -54.308 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -61.897 Dist. restrs. and SS energy: -144.000 (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: 319 Temperature: 1.150000 Total energy: -897.670309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.670309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.070309 (E_RNA) where: Base-Base interactions energy: -516.554 where: short stacking energy: -224.398 Base-Backbone interact. energy: -2.371 local terms energy: -240.145508 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -66.192 Dist. restrs. and SS energy: -138.600 (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: 319 Temperature: 1.200000 Total energy: -876.210727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.210727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.810727 (E_RNA) where: Base-Base interactions energy: -506.377 where: short stacking energy: -222.019 Base-Backbone interact. energy: -0.613 local terms energy: -228.820246 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: -140.400 (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: 319 Temperature: 1.250000 Total energy: -840.229513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.229513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.629513 (E_RNA) where: Base-Base interactions energy: -489.711 where: short stacking energy: -212.519 Base-Backbone interact. energy: 1.065 local terms energy: -212.983674 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -805.587970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.587970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.187970 (E_RNA) where: Base-Base interactions energy: -447.737 where: short stacking energy: -180.947 Base-Backbone interact. energy: 4.754 local terms energy: -222.204831 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: -140.400 (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: 319 Temperature: 1.350000 Total energy: -753.239989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.239989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.839989 (E_RNA) where: Base-Base interactions energy: -406.072 where: short stacking energy: -170.452 Base-Backbone interact. energy: -1.161 local terms energy: -205.606743 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: -140.400 (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: 320 Temperature: 0.900000 Total energy: -1087.800276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.800276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.600276 (E_RNA) where: Base-Base interactions energy: -657.095 where: short stacking energy: -298.215 Base-Backbone interact. energy: -1.349 local terms energy: -287.155860 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -84.083 Dist. restrs. and SS energy: -142.200 (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: 320 Temperature: 0.950000 Total energy: -1042.474569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.474569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.274569 (E_RNA) where: Base-Base interactions energy: -621.712 where: short stacking energy: -266.034 Base-Backbone interact. energy: -0.925 local terms energy: -277.637563 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -73.163 Dist. restrs. and SS energy: -142.200 (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: 320 Temperature: 1.000000 Total energy: -978.541260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.541260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.541260 (E_RNA) where: Base-Base interactions energy: -561.442 where: short stacking energy: -250.933 Base-Backbone interact. energy: -1.326 local terms energy: -271.773333 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -74.091 Dist. restrs. and SS energy: -144.000 (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: 320 Temperature: 1.050000 Total energy: -969.338167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.338167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.338167 (E_RNA) where: Base-Base interactions energy: -558.753 where: short stacking energy: -255.484 Base-Backbone interact. energy: -1.576 local terms energy: -265.009966 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -62.380 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -62.168 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -991.116148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.116148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.116148 (E_RNA) where: Base-Base interactions energy: -592.407 where: short stacking energy: -255.124 Base-Backbone interact. energy: -1.910 local terms energy: -252.799473 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -71.630 Dist. restrs. and SS energy: -144.000 (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: 320 Temperature: 1.150000 Total energy: -909.741945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.741945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.341945 (E_RNA) where: Base-Base interactions energy: -531.746 where: short stacking energy: -222.484 Base-Backbone interact. energy: -1.096 local terms energy: -236.499997 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -59.615 Dist. restrs. and SS energy: -140.400 (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: 320 Temperature: 1.200000 Total energy: -891.460073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.460073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.260073 (E_RNA) where: Base-Base interactions energy: -499.404 where: short stacking energy: -226.789 Base-Backbone interact. energy: -2.880 local terms energy: -246.976040 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: -142.200 (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: 320 Temperature: 1.250000 Total energy: -856.779593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.779593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.379593 (E_RNA) where: Base-Base interactions energy: -487.272 where: short stacking energy: -206.709 Base-Backbone interact. energy: -0.314 local terms energy: -228.794331 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -59.662 Dist. restrs. and SS energy: -140.400 (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: 320 Temperature: 1.300000 Total energy: -842.019717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.019717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.619717 (E_RNA) where: Base-Base interactions energy: -492.300 where: short stacking energy: -203.592 Base-Backbone interact. energy: -0.274 local terms energy: -209.045878 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -59.347 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: -140.400 (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: 320 Temperature: 1.350000 Total energy: -791.670880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.670880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.470880 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -172.984 Base-Backbone interact. energy: 5.326 local terms energy: -221.357463 where: bonds (distance) C4'-P energy: -57.784 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: -142.200 (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: 321 Temperature: 0.900000 Total energy: -1099.587690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.587690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.587690 (E_RNA) where: Base-Base interactions energy: -662.239 where: short stacking energy: -275.977 Base-Backbone interact. energy: -1.417 local terms energy: -291.932314 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -83.647 Dist. restrs. and SS energy: -144.000 (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: 321 Temperature: 0.950000 Total energy: -1034.298193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.298193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.298193 (E_RNA) where: Base-Base interactions energy: -623.151 where: short stacking energy: -279.676 Base-Backbone interact. energy: -0.916 local terms energy: -266.230243 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -66.651 Dist. restrs. and SS energy: -144.000 (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: 321 Temperature: 1.000000 Total energy: -991.350153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.350153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.350153 (E_RNA) where: Base-Base interactions energy: -566.073 where: short stacking energy: -260.834 Base-Backbone interact. energy: -2.045 local terms energy: -279.232005 where: bonds (distance) C4'-P energy: -54.604 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -67.100 Dist. restrs. and SS energy: -144.000 (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: 321 Temperature: 1.050000 Total energy: -967.396067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.396067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.196067 (E_RNA) where: Base-Base interactions energy: -567.779 where: short stacking energy: -237.360 Base-Backbone interact. energy: -2.975 local terms energy: -254.442141 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -60.782 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -65.198 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -946.960554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.960554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.960554 (E_RNA) where: Base-Base interactions energy: -560.218 where: short stacking energy: -221.363 Base-Backbone interact. energy: -0.558 local terms energy: -242.184078 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -63.479 Dist. restrs. and SS energy: -144.000 (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: 321 Temperature: 1.150000 Total energy: -926.773775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.773775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.173775 (E_RNA) where: Base-Base interactions energy: -534.717 where: short stacking energy: -236.653 Base-Backbone interact. energy: -0.725 local terms energy: -252.732078 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -63.223 Dist. restrs. and SS energy: -138.600 (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: 321 Temperature: 1.200000 Total energy: -878.847113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.847113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.847113 (E_RNA) where: Base-Base interactions energy: -504.856 where: short stacking energy: -207.951 Base-Backbone interact. energy: 1.644 local terms energy: -231.635512 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -55.450 Dist. restrs. and SS energy: -144.000 (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: 321 Temperature: 1.250000 Total energy: -853.956190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.956190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.556190 (E_RNA) where: Base-Base interactions energy: -508.430 where: short stacking energy: -211.329 Base-Backbone interact. energy: -0.507 local terms energy: -204.618996 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: -140.400 (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: 321 Temperature: 1.300000 Total energy: -857.804322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.804322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.604322 (E_RNA) where: Base-Base interactions energy: -488.012 where: short stacking energy: -205.252 Base-Backbone interact. energy: -1.553 local terms energy: -226.038850 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: -142.200 (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: 321 Temperature: 1.350000 Total energy: -761.354519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.354519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.754519 (E_RNA) where: Base-Base interactions energy: -423.794 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.318 local terms energy: -198.642236 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: -138.600 (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: 322 Temperature: 0.900000 Total energy: -1118.130608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.130608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.930608 (E_RNA) where: Base-Base interactions energy: -680.129 where: short stacking energy: -281.489 Base-Backbone interact. energy: -1.961 local terms energy: -293.840130 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -60.356 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -82.682 Dist. restrs. and SS energy: -142.200 (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: 322 Temperature: 0.950000 Total energy: -1038.020584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.020584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.020584 (E_RNA) where: Base-Base interactions energy: -618.876 where: short stacking energy: -269.180 Base-Backbone interact. energy: -0.628 local terms energy: -274.516614 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -62.529 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -74.500 Dist. restrs. and SS energy: -144.000 (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: 322 Temperature: 1.000000 Total energy: -962.691174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.691174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.291174 (E_RNA) where: Base-Base interactions energy: -557.188 where: short stacking energy: -236.388 Base-Backbone interact. energy: -2.885 local terms energy: -262.218674 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -57.026 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -62.515 Dist. restrs. and SS energy: -140.400 (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: 322 Temperature: 1.050000 Total energy: -998.532163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.532163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.532163 (E_RNA) where: Base-Base interactions energy: -576.635 where: short stacking energy: -262.315 Base-Backbone interact. energy: 2.085 local terms energy: -279.982095 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -48.461 tors. eta vs tors. theta energy: -71.458 Dist. restrs. and SS energy: -144.000 (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: 322 Temperature: 1.100000 Total energy: -968.400375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.400375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.000375 (E_RNA) where: Base-Base interactions energy: -576.557 where: short stacking energy: -247.062 Base-Backbone interact. energy: -1.697 local terms energy: -249.746198 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: -140.400 (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: 322 Temperature: 1.150000 Total energy: -950.266562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.266562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.266562 (E_RNA) where: Base-Base interactions energy: -551.628 where: short stacking energy: -236.376 Base-Backbone interact. energy: 1.029 local terms energy: -255.667977 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -66.590 Dist. restrs. and SS energy: -144.000 (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: 322 Temperature: 1.200000 Total energy: -910.073317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.073317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.673317 (E_RNA) where: Base-Base interactions energy: -543.508 where: short stacking energy: -246.783 Base-Backbone interact. energy: -0.827 local terms energy: -225.339037 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -55.142 Dist. restrs. and SS energy: -140.400 (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: 322 Temperature: 1.250000 Total energy: -869.564690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.564690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.564690 (E_RNA) where: Base-Base interactions energy: -480.210 where: short stacking energy: -198.629 Base-Backbone interact. energy: -0.859 local terms energy: -244.495853 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -53.710 Dist. restrs. and SS energy: -144.000 (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: 322 Temperature: 1.300000 Total energy: -824.614579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.614579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.414579 (E_RNA) where: Base-Base interactions energy: -467.494 where: short stacking energy: -214.060 Base-Backbone interact. energy: 3.075 local terms energy: -217.996276 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: -142.200 (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: 322 Temperature: 1.350000 Total energy: -755.457244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.457244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.057244 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -164.990 Base-Backbone interact. energy: -2.210 local terms energy: -177.234058 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: -140.400 (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: 323 Temperature: 0.900000 Total energy: -1113.567793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.567793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.567793 (E_RNA) where: Base-Base interactions energy: -670.756 where: short stacking energy: -288.306 Base-Backbone interact. energy: -3.382 local terms energy: -295.429675 where: bonds (distance) C4'-P energy: -59.138 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -83.233 Dist. restrs. and SS energy: -144.000 (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: 323 Temperature: 0.950000 Total energy: -1042.177557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.177557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.177557 (E_RNA) where: Base-Base interactions energy: -615.628 where: short stacking energy: -265.597 Base-Backbone interact. energy: -2.834 local terms energy: -279.715229 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -71.108 Dist. restrs. and SS energy: -144.000 (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: 323 Temperature: 1.000000 Total energy: -1002.814890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.814890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.414890 (E_RNA) where: Base-Base interactions energy: -597.728 where: short stacking energy: -273.214 Base-Backbone interact. energy: -0.905 local terms energy: -263.781928 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -65.857 Dist. restrs. and SS energy: -140.400 (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: 323 Temperature: 1.050000 Total energy: -973.120101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.120101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.720101 (E_RNA) where: Base-Base interactions energy: -585.647 where: short stacking energy: -248.055 Base-Backbone interact. energy: -1.057 local terms energy: -246.016159 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -59.738 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -978.057416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.057416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.857416 (E_RNA) where: Base-Base interactions energy: -562.434 where: short stacking energy: -256.611 Base-Backbone interact. energy: -1.389 local terms energy: -272.033689 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -60.196 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: -142.200 (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: 323 Temperature: 1.150000 Total energy: -943.455407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.455407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.255407 (E_RNA) where: Base-Base interactions energy: -529.999 where: short stacking energy: -235.356 Base-Backbone interact. energy: -1.079 local terms energy: -270.177103 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -68.523 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -910.012697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.012697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.812697 (E_RNA) where: Base-Base interactions energy: -542.311 where: short stacking energy: -235.837 Base-Backbone interact. energy: -2.249 local terms energy: -223.252257 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: -142.200 (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: 323 Temperature: 1.250000 Total energy: -874.090086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.090086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.090086 (E_RNA) where: Base-Base interactions energy: -493.680 where: short stacking energy: -222.509 Base-Backbone interact. energy: -0.748 local terms energy: -235.662006 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -60.110 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: -144.000 (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: 323 Temperature: 1.300000 Total energy: -841.848508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.848508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.448508 (E_RNA) where: Base-Base interactions energy: -487.730 where: short stacking energy: -210.481 Base-Backbone interact. energy: -1.321 local terms energy: -212.397450 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: -140.400 (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: 323 Temperature: 1.350000 Total energy: -786.438428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.438428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.438428 (E_RNA) where: Base-Base interactions energy: -451.065 where: short stacking energy: -174.243 Base-Backbone interact. energy: 0.215 local terms energy: -191.587763 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: -144.000 (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: 324 Temperature: 0.900000 Total energy: -1108.427134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.427134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.427134 (E_RNA) where: Base-Base interactions energy: -676.744 where: short stacking energy: -284.362 Base-Backbone interact. energy: -2.537 local terms energy: -285.145652 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -76.028 Dist. restrs. and SS energy: -144.000 (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: 324 Temperature: 0.950000 Total energy: -1044.636543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.636543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.636543 (E_RNA) where: Base-Base interactions energy: -624.295 where: short stacking energy: -283.258 Base-Backbone interact. energy: -2.744 local terms energy: -273.598106 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -73.418 Dist. restrs. and SS energy: -144.000 (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: 324 Temperature: 1.000000 Total energy: -993.300353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.300353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.300353 (E_RNA) where: Base-Base interactions energy: -584.238 where: short stacking energy: -253.685 Base-Backbone interact. energy: -0.004 local terms energy: -265.059244 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -68.108 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -984.391664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.391664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.791664 (E_RNA) where: Base-Base interactions energy: -575.719 where: short stacking energy: -253.978 Base-Backbone interact. energy: -1.377 local terms energy: -268.695184 where: bonds (distance) C4'-P energy: -59.453 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -65.340 Dist. restrs. and SS energy: -138.600 (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: 324 Temperature: 1.100000 Total energy: -945.879001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.879001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.879001 (E_RNA) where: Base-Base interactions energy: -556.014 where: short stacking energy: -222.191 Base-Backbone interact. energy: -1.352 local terms energy: -244.512470 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -58.324 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -61.026 Dist. restrs. and SS energy: -144.000 (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: 324 Temperature: 1.150000 Total energy: -913.087908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.087908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.087908 (E_RNA) where: Base-Base interactions energy: -521.151 where: short stacking energy: -210.517 Base-Backbone interact. energy: -1.452 local terms energy: -246.484936 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -55.694 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -56.991 Dist. restrs. and SS energy: -144.000 (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: 324 Temperature: 1.200000 Total energy: -920.463551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.463551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.463551 (E_RNA) where: Base-Base interactions energy: -551.017 where: short stacking energy: -219.737 Base-Backbone interact. energy: 0.041 local terms energy: -225.487980 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -56.708 Dist. restrs. and SS energy: -144.000 (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: 324 Temperature: 1.250000 Total energy: -894.775288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.775288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.775288 (E_RNA) where: Base-Base interactions energy: -509.876 where: short stacking energy: -223.986 Base-Backbone interact. energy: -1.866 local terms energy: -239.033769 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -58.829 Dist. restrs. and SS energy: -144.000 (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: 324 Temperature: 1.300000 Total energy: -810.790122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.790122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.790122 (E_RNA) where: Base-Base interactions energy: -457.720 where: short stacking energy: -191.633 Base-Backbone interact. energy: -2.716 local terms energy: -206.353980 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: -144.000 (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: 324 Temperature: 1.350000 Total energy: -827.634314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.634314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.034314 (E_RNA) where: Base-Base interactions energy: -508.512 where: short stacking energy: -204.300 Base-Backbone interact. energy: 1.915 local terms energy: -182.437524 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: -138.600 (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: 325 Temperature: 0.900000 Total energy: -1101.983436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.983436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.983436 (E_RNA) where: Base-Base interactions energy: -667.260 where: short stacking energy: -280.520 Base-Backbone interact. energy: -1.644 local terms energy: -289.079501 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -58.191 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -85.026 Dist. restrs. and SS energy: -144.000 (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: 325 Temperature: 0.950000 Total energy: -1034.225573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.225573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.225573 (E_RNA) where: Base-Base interactions energy: -602.746 where: short stacking energy: -259.107 Base-Backbone interact. energy: -0.206 local terms energy: -287.273563 where: bonds (distance) C4'-P energy: -59.050 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -73.264 Dist. restrs. and SS energy: -144.000 (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: 325 Temperature: 1.000000 Total energy: -992.778782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.778782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.578782 (E_RNA) where: Base-Base interactions energy: -583.573 where: short stacking energy: -261.598 Base-Backbone interact. energy: -0.920 local terms energy: -266.085655 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -58.730 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -991.575628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.575628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.175628 (E_RNA) where: Base-Base interactions energy: -583.840 where: short stacking energy: -259.824 Base-Backbone interact. energy: -1.806 local terms energy: -265.529930 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -79.186 Dist. restrs. and SS energy: -140.400 (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: 325 Temperature: 1.100000 Total energy: -961.149712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.149712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.749712 (E_RNA) where: Base-Base interactions energy: -558.591 where: short stacking energy: -249.104 Base-Backbone interact. energy: -0.036 local terms energy: -262.121971 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -76.080 Dist. restrs. and SS energy: -140.400 (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: 325 Temperature: 1.150000 Total energy: -914.169957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.169957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.769957 (E_RNA) where: Base-Base interactions energy: -536.176 where: short stacking energy: -217.527 Base-Backbone interact. energy: 0.087 local terms energy: -237.681050 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -55.644 Dist. restrs. and SS energy: -140.400 (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: 325 Temperature: 1.200000 Total energy: -879.856660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.856660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.856660 (E_RNA) where: Base-Base interactions energy: -493.442 where: short stacking energy: -208.158 Base-Backbone interact. energy: -1.436 local terms energy: -240.978071 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -59.427 Dist. restrs. and SS energy: -144.000 (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: 325 Temperature: 1.250000 Total energy: -901.098841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.098841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.898841 (E_RNA) where: Base-Base interactions energy: -515.615 where: short stacking energy: -236.320 Base-Backbone interact. energy: -0.741 local terms energy: -242.543112 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -64.976 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -859.134727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.134727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.734727 (E_RNA) where: Base-Base interactions energy: -488.038 where: short stacking energy: -215.790 Base-Backbone interact. energy: 0.621 local terms energy: -231.317835 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: -140.400 (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: 325 Temperature: 1.350000 Total energy: -804.980171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.980171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.180171 (E_RNA) where: Base-Base interactions energy: -471.068 where: short stacking energy: -189.745 Base-Backbone interact. energy: 3.705 local terms energy: -200.817384 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: -136.800 (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: 326 Temperature: 0.900000 Total energy: -1119.097509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.097509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.897509 (E_RNA) where: Base-Base interactions energy: -676.040 where: short stacking energy: -282.662 Base-Backbone interact. energy: 4.298 local terms energy: -305.155889 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -69.915 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -86.637 Dist. restrs. and SS energy: -142.200 (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: 326 Temperature: 0.950000 Total energy: -1038.973835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.973835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.973835 (E_RNA) where: Base-Base interactions energy: -607.283 where: short stacking energy: -267.045 Base-Backbone interact. energy: 1.053 local terms energy: -288.742972 where: bonds (distance) C4'-P energy: -52.608 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -72.792 Dist. restrs. and SS energy: -144.000 (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: 326 Temperature: 1.000000 Total energy: -1008.768893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.768893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.568893 (E_RNA) where: Base-Base interactions energy: -574.375 where: short stacking energy: -263.822 Base-Backbone interact. energy: -0.506 local terms energy: -291.688050 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -64.075 flat angles C4'-P-C4' energy: -62.086 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -983.012805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.012805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.812805 (E_RNA) where: Base-Base interactions energy: -572.298 where: short stacking energy: -238.369 Base-Backbone interact. energy: -2.839 local terms energy: -265.675816 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -64.334 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -987.069517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.069517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.869517 (E_RNA) where: Base-Base interactions energy: -575.141 where: short stacking energy: -266.453 Base-Backbone interact. energy: -1.199 local terms energy: -268.529807 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -73.399 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -914.609419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.609419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.409419 (E_RNA) where: Base-Base interactions energy: -530.594 where: short stacking energy: -212.495 Base-Backbone interact. energy: -1.112 local terms energy: -240.703759 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -914.619552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.619552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.019552 (E_RNA) where: Base-Base interactions energy: -518.267 where: short stacking energy: -224.467 Base-Backbone interact. energy: -1.517 local terms energy: -256.235568 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -63.670 Dist. restrs. and SS energy: -138.600 (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: 326 Temperature: 1.250000 Total energy: -849.036457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.036457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.836457 (E_RNA) where: Base-Base interactions energy: -487.093 where: short stacking energy: -192.987 Base-Backbone interact. energy: 0.377 local terms energy: -220.120401 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -818.083919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.083919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.483919 (E_RNA) where: Base-Base interactions energy: -461.942 where: short stacking energy: -201.931 Base-Backbone interact. energy: -1.760 local terms energy: -215.781616 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: -138.600 (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: 326 Temperature: 1.350000 Total energy: -802.918791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.918791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.318791 (E_RNA) where: Base-Base interactions energy: -457.215 where: short stacking energy: -184.106 Base-Backbone interact. energy: -0.659 local terms energy: -206.445261 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: -138.600 (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: 327 Temperature: 0.900000 Total energy: -1078.139557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.139557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.139557 (E_RNA) where: Base-Base interactions energy: -647.605 where: short stacking energy: -277.909 Base-Backbone interact. energy: -1.859 local terms energy: -284.675163 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -83.369 Dist. restrs. and SS energy: -144.000 (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: 327 Temperature: 0.950000 Total energy: -1038.028059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.028059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.628059 (E_RNA) where: Base-Base interactions energy: -620.905 where: short stacking energy: -272.195 Base-Backbone interact. energy: 3.381 local terms energy: -280.104267 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -76.077 Dist. restrs. and SS energy: -140.400 (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: 327 Temperature: 1.000000 Total energy: -1015.248925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.248925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.048925 (E_RNA) where: Base-Base interactions energy: -612.213 where: short stacking energy: -268.151 Base-Backbone interact. energy: 1.554 local terms energy: -262.389538 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -72.990 Dist. restrs. and SS energy: -142.200 (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: 327 Temperature: 1.050000 Total energy: -989.558999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.558999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.758999 (E_RNA) where: Base-Base interactions energy: -589.965 where: short stacking energy: -256.492 Base-Backbone interact. energy: -1.194 local terms energy: -261.599841 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -65.209 Dist. restrs. and SS energy: -136.800 (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: 327 Temperature: 1.100000 Total energy: -953.390184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.390184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.390184 (E_RNA) where: Base-Base interactions energy: -566.403 where: short stacking energy: -250.879 Base-Backbone interact. energy: -0.347 local terms energy: -242.640600 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -59.337 Dist. restrs. and SS energy: -144.000 (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: 327 Temperature: 1.150000 Total energy: -954.875900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.875900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.475900 (E_RNA) where: Base-Base interactions energy: -554.726 where: short stacking energy: -225.993 Base-Backbone interact. energy: -1.447 local terms energy: -258.303699 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: -140.400 (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: 327 Temperature: 1.200000 Total energy: -881.300953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.300953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.700953 (E_RNA) where: Base-Base interactions energy: -524.998 where: short stacking energy: -215.826 Base-Backbone interact. energy: -1.467 local terms energy: -216.235849 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: -138.600 (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: 327 Temperature: 1.250000 Total energy: -869.897463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.897463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.897463 (E_RNA) where: Base-Base interactions energy: -514.815 where: short stacking energy: -218.480 Base-Backbone interact. energy: -4.015 local terms energy: -207.066925 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: -144.000 (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: 327 Temperature: 1.300000 Total energy: -883.099351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.099351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.899351 (E_RNA) where: Base-Base interactions energy: -519.556 where: short stacking energy: -219.151 Base-Backbone interact. energy: -0.268 local terms energy: -221.075338 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: -142.200 (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: 327 Temperature: 1.350000 Total energy: -800.372175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.372175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.172175 (E_RNA) where: Base-Base interactions energy: -472.134 where: short stacking energy: -196.059 Base-Backbone interact. energy: -0.300 local terms energy: -185.738413 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1090.568071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.568071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.568071 (E_RNA) where: Base-Base interactions energy: -651.266 where: short stacking energy: -298.494 Base-Backbone interact. energy: -0.892 local terms energy: -294.409994 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -76.125 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1047.308390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.308390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.108390 (E_RNA) where: Base-Base interactions energy: -623.800 where: short stacking energy: -276.557 Base-Backbone interact. energy: -3.218 local terms energy: -278.090601 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -60.626 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -66.620 Dist. restrs. and SS energy: -142.200 (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: 328 Temperature: 1.000000 Total energy: -1024.489267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.489267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.489267 (E_RNA) where: Base-Base interactions energy: -598.993 where: short stacking energy: -270.267 Base-Backbone interact. energy: -1.019 local terms energy: -280.477269 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -42.812 tors. eta vs tors. theta energy: -79.014 Dist. restrs. and SS energy: -144.000 (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: 328 Temperature: 1.050000 Total energy: -989.142146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.142146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.742146 (E_RNA) where: Base-Base interactions energy: -578.776 where: short stacking energy: -262.177 Base-Backbone interact. energy: -0.551 local terms energy: -269.415733 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -71.265 Dist. restrs. and SS energy: -140.400 (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: 328 Temperature: 1.100000 Total energy: -937.660373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.660373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.460373 (E_RNA) where: Base-Base interactions energy: -535.946 where: short stacking energy: -237.567 Base-Backbone interact. energy: -1.213 local terms energy: -258.301270 where: bonds (distance) C4'-P energy: -54.839 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -54.869 Dist. restrs. and SS energy: -142.200 (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: 328 Temperature: 1.150000 Total energy: -933.022621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.022621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.222621 (E_RNA) where: Base-Base interactions energy: -551.091 where: short stacking energy: -251.083 Base-Backbone interact. energy: -0.286 local terms energy: -244.845490 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -68.102 Dist. restrs. and SS energy: -136.800 (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: 328 Temperature: 1.200000 Total energy: -860.508427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.508427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.108427 (E_RNA) where: Base-Base interactions energy: -499.177 where: short stacking energy: -191.294 Base-Backbone interact. energy: -2.231 local terms energy: -218.699775 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: -140.400 (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: 328 Temperature: 1.250000 Total energy: -861.621092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.621092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.621092 (E_RNA) where: Base-Base interactions energy: -485.687 where: short stacking energy: -197.458 Base-Backbone interact. energy: -0.744 local terms energy: -231.190740 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: -144.000 (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: 328 Temperature: 1.300000 Total energy: -857.817600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.817600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.017600 (E_RNA) where: Base-Base interactions energy: -495.037 where: short stacking energy: -212.035 Base-Backbone interact. energy: 1.717 local terms energy: -227.698086 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: -136.800 (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: 328 Temperature: 1.350000 Total energy: -772.241825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.241825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.041825 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -175.311 Base-Backbone interact. energy: -0.668 local terms energy: -191.240128 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1045.247179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.247179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.247179 (E_RNA) where: Base-Base interactions energy: -615.058 where: short stacking energy: -280.529 Base-Backbone interact. energy: 0.514 local terms energy: -286.703835 where: bonds (distance) C4'-P energy: -56.596 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -79.426 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1045.830447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.830447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.830447 (E_RNA) where: Base-Base interactions energy: -606.367 where: short stacking energy: -273.051 Base-Backbone interact. energy: -2.596 local terms energy: -292.867624 where: bonds (distance) C4'-P energy: -55.850 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -56.494 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -78.122 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1042.561204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.561204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.361204 (E_RNA) where: Base-Base interactions energy: -620.048 where: short stacking energy: -271.055 Base-Backbone interact. energy: -2.477 local terms energy: -277.835914 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -78.128 Dist. restrs. and SS energy: -142.200 (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: 329 Temperature: 1.050000 Total energy: -986.115555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.115555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.515555 (E_RNA) where: Base-Base interactions energy: -586.077 where: short stacking energy: -262.221 Base-Backbone interact. energy: 0.288 local terms energy: -261.726359 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: -138.600 (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: 329 Temperature: 1.100000 Total energy: -930.736072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.736072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.736072 (E_RNA) where: Base-Base interactions energy: -540.039 where: short stacking energy: -237.398 Base-Backbone interact. energy: -1.759 local terms energy: -244.938381 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -61.946 Dist. restrs. and SS energy: -144.000 (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: 329 Temperature: 1.150000 Total energy: -904.428370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.428370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.228370 (E_RNA) where: Base-Base interactions energy: -524.111 where: short stacking energy: -244.486 Base-Backbone interact. energy: -0.868 local terms energy: -237.249520 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: -142.200 (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: 329 Temperature: 1.200000 Total energy: -870.643177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.643177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.243177 (E_RNA) where: Base-Base interactions energy: -495.913 where: short stacking energy: -207.313 Base-Backbone interact. energy: -2.984 local terms energy: -231.345575 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: -140.400 (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: 329 Temperature: 1.250000 Total energy: -863.740127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.740127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.340127 (E_RNA) where: Base-Base interactions energy: -481.814 where: short stacking energy: -211.527 Base-Backbone interact. energy: -3.847 local terms energy: -237.679296 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -59.469 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -59.456 Dist. restrs. and SS energy: -140.400 (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: 329 Temperature: 1.300000 Total energy: -830.325141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.325141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.325141 (E_RNA) where: Base-Base interactions energy: -480.045 where: short stacking energy: -198.755 Base-Backbone interact. energy: -1.649 local terms energy: -204.631270 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: -144.000 (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: 329 Temperature: 1.350000 Total energy: -768.742271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.742271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.542271 (E_RNA) where: Base-Base interactions energy: -424.716 where: short stacking energy: -175.170 Base-Backbone interact. energy: -1.174 local terms energy: -200.652333 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: -142.200 (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: 330 Temperature: 0.900000 Total energy: -1091.828676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.828676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.628676 (E_RNA) where: Base-Base interactions energy: -653.393 where: short stacking energy: -277.592 Base-Backbone interact. energy: -2.854 local terms energy: -293.381737 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -82.566 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1024.738562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.738562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.738562 (E_RNA) where: Base-Base interactions energy: -603.203 where: short stacking energy: -266.606 Base-Backbone interact. energy: -1.387 local terms energy: -276.149051 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -78.794 Dist. restrs. and SS energy: -144.000 (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: 330 Temperature: 1.000000 Total energy: -1013.217607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.217607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.817607 (E_RNA) where: Base-Base interactions energy: -591.836 where: short stacking energy: -272.653 Base-Backbone interact. energy: -1.071 local terms energy: -279.910879 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -76.201 Dist. restrs. and SS energy: -140.400 (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: 330 Temperature: 1.050000 Total energy: -1017.019208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.019208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.819208 (E_RNA) where: Base-Base interactions energy: -607.238 where: short stacking energy: -268.144 Base-Backbone interact. energy: -2.340 local terms energy: -265.240597 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -58.602 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -74.626 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -931.454833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.454833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.454833 (E_RNA) where: Base-Base interactions energy: -548.654 where: short stacking energy: -239.262 Base-Backbone interact. energy: 10.789 local terms energy: -249.589489 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: -144.000 (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: 330 Temperature: 1.150000 Total energy: -908.246775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.246775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.246775 (E_RNA) where: Base-Base interactions energy: -537.086 where: short stacking energy: -229.898 Base-Backbone interact. energy: 1.240 local terms energy: -228.401495 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -60.256 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -57.692 Dist. restrs. and SS energy: -144.000 (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: 330 Temperature: 1.200000 Total energy: -876.043028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.043028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.643028 (E_RNA) where: Base-Base interactions energy: -525.156 where: short stacking energy: -242.072 Base-Backbone interact. energy: -0.685 local terms energy: -209.802323 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -57.223 Dist. restrs. and SS energy: -140.400 (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: -853.186125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.186125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.586125 (E_RNA) where: Base-Base interactions energy: -494.546 where: short stacking energy: -206.395 Base-Backbone interact. energy: -0.309 local terms energy: -219.731309 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: -138.600 (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: 330 Temperature: 1.300000 Total energy: -832.192884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.192884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.792884 (E_RNA) where: Base-Base interactions energy: -465.857 where: short stacking energy: -197.012 Base-Backbone interact. energy: -0.623 local terms energy: -225.313452 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: -140.400 (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: 330 Temperature: 1.350000 Total energy: -785.407264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.407264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.007264 (E_RNA) where: Base-Base interactions energy: -458.713 where: short stacking energy: -178.871 Base-Backbone interact. energy: 1.578 local terms energy: -187.872668 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: -140.400 (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: 331 Temperature: 0.900000 Total energy: -1093.299443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.299443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.299443 (E_RNA) where: Base-Base interactions energy: -674.713 where: short stacking energy: -275.139 Base-Backbone interact. energy: -3.999 local terms energy: -270.587989 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -58.522 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -74.568 Dist. restrs. and SS energy: -144.000 (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: 331 Temperature: 0.950000 Total energy: -1034.464999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.464999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.264999 (E_RNA) where: Base-Base interactions energy: -606.281 where: short stacking energy: -265.650 Base-Backbone interact. energy: 0.470 local terms energy: -286.454434 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -58.740 flat angles C4'-P-C4' energy: -61.979 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -74.966 Dist. restrs. and SS energy: -142.200 (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: 331 Temperature: 1.000000 Total energy: -1041.654664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.654664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.454664 (E_RNA) where: Base-Base interactions energy: -614.642 where: short stacking energy: -283.133 Base-Backbone interact. energy: -1.998 local terms energy: -282.814597 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -77.994 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1022.956052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.956052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.756052 (E_RNA) where: Base-Base interactions energy: -595.405 where: short stacking energy: -264.519 Base-Backbone interact. energy: -1.748 local terms energy: -283.603091 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -75.547 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -947.491071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.491071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.291071 (E_RNA) where: Base-Base interactions energy: -555.584 where: short stacking energy: -245.182 Base-Backbone interact. energy: -1.207 local terms energy: -248.499371 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: -142.200 (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: 331 Temperature: 1.150000 Total energy: -912.143062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.143062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.943062 (E_RNA) where: Base-Base interactions energy: -525.781 where: short stacking energy: -236.215 Base-Backbone interact. energy: -3.109 local terms energy: -241.052439 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -63.664 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -895.953499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.953499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.753499 (E_RNA) where: Base-Base interactions energy: -513.541 where: short stacking energy: -230.173 Base-Backbone interact. energy: -1.170 local terms energy: -239.042638 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -55.499 Dist. restrs. and SS energy: -142.200 (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: 331 Temperature: 1.250000 Total energy: -878.813715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.813715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.813715 (E_RNA) where: Base-Base interactions energy: -506.198 where: short stacking energy: -200.193 Base-Backbone interact. energy: -0.939 local terms energy: -227.676275 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: -144.000 (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: 331 Temperature: 1.300000 Total energy: -833.679398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.679398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.879398 (E_RNA) where: Base-Base interactions energy: -482.604 where: short stacking energy: -198.782 Base-Backbone interact. energy: 4.709 local terms energy: -227.984561 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -55.920 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -53.548 Dist. restrs. and SS energy: -127.800 (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: 331 Temperature: 1.350000 Total energy: -780.773524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.773524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.373524 (E_RNA) where: Base-Base interactions energy: -447.660 where: short stacking energy: -187.845 Base-Backbone interact. energy: 6.393 local terms energy: -208.107253 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: -131.400 (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: 332 Temperature: 0.900000 Total energy: -1091.475429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.475429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.475429 (E_RNA) where: Base-Base interactions energy: -649.656 where: short stacking energy: -279.971 Base-Backbone interact. energy: -1.240 local terms energy: -296.579542 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -64.624 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -81.731 Dist. restrs. and SS energy: -144.000 (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: 332 Temperature: 0.950000 Total energy: -1031.455264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.455264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.055264 (E_RNA) where: Base-Base interactions energy: -597.684 where: short stacking energy: -274.841 Base-Backbone interact. energy: 0.236 local terms energy: -293.607068 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -63.714 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -75.185 Dist. restrs. and SS energy: -140.400 (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: 332 Temperature: 1.000000 Total energy: -1039.886281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.886281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.886281 (E_RNA) where: Base-Base interactions energy: -623.075 where: short stacking energy: -281.102 Base-Backbone interact. energy: -1.798 local terms energy: -271.013110 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -64.489 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -76.540 Dist. restrs. and SS energy: -144.000 (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: 332 Temperature: 1.050000 Total energy: -1002.402220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.402220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.402220 (E_RNA) where: Base-Base interactions energy: -597.609 where: short stacking energy: -279.192 Base-Backbone interact. energy: 1.544 local terms energy: -262.337588 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -63.832 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -75.792 Dist. restrs. and SS energy: -144.000 (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: 332 Temperature: 1.100000 Total energy: -947.864927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.864927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.864927 (E_RNA) where: Base-Base interactions energy: -541.199 where: short stacking energy: -233.980 Base-Backbone interact. energy: 0.350 local terms energy: -263.016052 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -59.022 Dist. restrs. and SS energy: -144.000 (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: 332 Temperature: 1.150000 Total energy: -932.262063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.262063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.062063 (E_RNA) where: Base-Base interactions energy: -537.417 where: short stacking energy: -235.721 Base-Backbone interact. energy: 2.099 local terms energy: -254.743771 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -62.154 Dist. restrs. and SS energy: -142.200 (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: 332 Temperature: 1.200000 Total energy: -897.080208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.080208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.880208 (E_RNA) where: Base-Base interactions energy: -520.588 where: short stacking energy: -231.707 Base-Backbone interact. energy: -1.083 local terms energy: -233.209568 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: -142.200 (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: 332 Temperature: 1.250000 Total energy: -857.307722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.307722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.907722 (E_RNA) where: Base-Base interactions energy: -490.985 where: short stacking energy: -205.294 Base-Backbone interact. energy: -2.288 local terms energy: -223.634819 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: -140.400 (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: 332 Temperature: 1.300000 Total energy: -805.316974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.316974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.516974 (E_RNA) where: Base-Base interactions energy: -464.483 where: short stacking energy: -201.814 Base-Backbone interact. energy: -0.511 local terms energy: -212.523888 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: -127.800 (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: 332 Temperature: 1.350000 Total energy: -784.294521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.294521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.294521 (E_RNA) where: Base-Base interactions energy: -451.970 where: short stacking energy: -174.669 Base-Backbone interact. energy: -3.452 local terms energy: -193.872473 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: -135.000 (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: 333 Temperature: 0.900000 Total energy: -1087.353822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.353822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.353822 (E_RNA) where: Base-Base interactions energy: -647.723 where: short stacking energy: -271.362 Base-Backbone interact. energy: -1.782 local terms energy: -293.848369 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -46.759 tors. eta vs tors. theta energy: -80.178 Dist. restrs. and SS energy: -144.000 (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: 333 Temperature: 0.950000 Total energy: -1068.069471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.069471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.069471 (E_RNA) where: Base-Base interactions energy: -640.488 where: short stacking energy: -281.468 Base-Backbone interact. energy: -2.006 local terms energy: -281.575065 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -80.824 Dist. restrs. and SS energy: -144.000 (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: 333 Temperature: 1.000000 Total energy: -1021.084845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.084845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.084845 (E_RNA) where: Base-Base interactions energy: -621.135 where: short stacking energy: -260.382 Base-Backbone interact. energy: -2.740 local terms energy: -253.210078 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -77.746 Dist. restrs. and SS energy: -144.000 (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: 333 Temperature: 1.050000 Total energy: -997.194312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.194312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.594312 (E_RNA) where: Base-Base interactions energy: -594.969 where: short stacking energy: -257.642 Base-Backbone interact. energy: -0.363 local terms energy: -263.262669 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -61.406 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -66.539 Dist. restrs. and SS energy: -138.600 (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: 333 Temperature: 1.100000 Total energy: -952.854621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.854621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.854621 (E_RNA) where: Base-Base interactions energy: -557.694 where: short stacking energy: -252.596 Base-Backbone interact. energy: -0.958 local terms energy: -250.203156 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -62.472 Dist. restrs. and SS energy: -144.000 (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: 333 Temperature: 1.150000 Total energy: -870.977832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.977832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.777832 (E_RNA) where: Base-Base interactions energy: -496.607 where: short stacking energy: -202.577 Base-Backbone interact. energy: -2.614 local terms energy: -229.557149 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: -142.200 (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: 333 Temperature: 1.200000 Total energy: -890.433908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.433908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.233908 (E_RNA) where: Base-Base interactions energy: -520.374 where: short stacking energy: -218.988 Base-Backbone interact. energy: 0.461 local terms energy: -228.320937 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: -142.200 (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: 333 Temperature: 1.250000 Total energy: -851.630197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.630197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.830197 (E_RNA) where: Base-Base interactions energy: -481.646 where: short stacking energy: -208.663 Base-Backbone interact. energy: 2.270 local terms energy: -244.453801 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -64.399 Dist. restrs. and SS energy: -127.800 (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: 333 Temperature: 1.300000 Total energy: -845.728946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.728946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.128946 (E_RNA) where: Base-Base interactions energy: -486.941 where: short stacking energy: -204.647 Base-Backbone interact. energy: -1.999 local terms energy: -218.189014 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: -138.600 (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: 333 Temperature: 1.350000 Total energy: -803.796695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.796695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.396695 (E_RNA) where: Base-Base interactions energy: -472.652 where: short stacking energy: -189.709 Base-Backbone interact. energy: -0.501 local terms energy: -190.243741 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: -140.400 (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: 334 Temperature: 0.900000 Total energy: -1095.590246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.590246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.590246 (E_RNA) where: Base-Base interactions energy: -657.786 where: short stacking energy: -279.113 Base-Backbone interact. energy: -2.379 local terms energy: -291.424618 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -54.460 flat angles C4'-P-C4' energy: -64.945 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -75.824 Dist. restrs. and SS energy: -144.000 (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: 334 Temperature: 0.950000 Total energy: -1078.140475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.140475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.140475 (E_RNA) where: Base-Base interactions energy: -645.668 where: short stacking energy: -253.783 Base-Backbone interact. energy: -3.524 local terms energy: -284.948327 where: bonds (distance) C4'-P energy: -53.416 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -63.607 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -77.644 Dist. restrs. and SS energy: -144.000 (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: 334 Temperature: 1.000000 Total energy: -1034.954350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.954350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.754350 (E_RNA) where: Base-Base interactions energy: -601.162 where: short stacking energy: -269.329 Base-Backbone interact. energy: 2.069 local terms energy: -293.660728 where: bonds (distance) C4'-P energy: -58.581 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -62.399 flat angles P-C4'-P energy: -50.915 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: -142.200 (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: 334 Temperature: 1.050000 Total energy: -982.373893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.373893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.373893 (E_RNA) where: Base-Base interactions energy: -593.482 where: short stacking energy: -258.445 Base-Backbone interact. energy: -1.533 local terms energy: -243.358632 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -66.929 Dist. restrs. and SS energy: -144.000 (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: 334 Temperature: 1.100000 Total energy: -957.449582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.449582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.449582 (E_RNA) where: Base-Base interactions energy: -560.018 where: short stacking energy: -243.708 Base-Backbone interact. energy: 0.511 local terms energy: -253.942526 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -56.959 Dist. restrs. and SS energy: -144.000 (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: 334 Temperature: 1.150000 Total energy: -913.593671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.593671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.793671 (E_RNA) where: Base-Base interactions energy: -533.774 where: short stacking energy: -253.193 Base-Backbone interact. energy: -1.424 local terms energy: -241.596241 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -69.126 Dist. restrs. and SS energy: -136.800 (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: 334 Temperature: 1.200000 Total energy: -887.318146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.318146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.718146 (E_RNA) where: Base-Base interactions energy: -501.576 where: short stacking energy: -211.725 Base-Backbone interact. energy: -0.444 local terms energy: -246.697977 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -58.798 Dist. restrs. and SS energy: -138.600 (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: 334 Temperature: 1.250000 Total energy: -844.033193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.033193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.233193 (E_RNA) where: Base-Base interactions energy: -497.511 where: short stacking energy: -205.623 Base-Backbone interact. energy: -1.826 local terms energy: -216.895607 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: -127.800 (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: 334 Temperature: 1.300000 Total energy: -861.272541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.272541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.072541 (E_RNA) where: Base-Base interactions energy: -505.557 where: short stacking energy: -212.435 Base-Backbone interact. energy: 1.033 local terms energy: -214.547913 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -54.633 Dist. restrs. and SS energy: -142.200 (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: 334 Temperature: 1.350000 Total energy: -803.397368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.397368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.997368 (E_RNA) where: Base-Base interactions energy: -447.634 where: short stacking energy: -185.610 Base-Backbone interact. energy: 1.053 local terms energy: -216.415514 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: -140.400 (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: 335 Temperature: 0.900000 Total energy: -1090.221187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.221187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.221187 (E_RNA) where: Base-Base interactions energy: -653.369 where: short stacking energy: -276.158 Base-Backbone interact. energy: -4.157 local terms energy: -288.695282 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -61.274 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -78.840 Dist. restrs. and SS energy: -144.000 (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: 335 Temperature: 0.950000 Total energy: -1080.350178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.350178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.350178 (E_RNA) where: Base-Base interactions energy: -651.835 where: short stacking energy: -276.545 Base-Backbone interact. energy: -3.705 local terms energy: -280.810023 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -80.615 Dist. restrs. and SS energy: -144.000 (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: 335 Temperature: 1.000000 Total energy: -1020.003559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.003559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.803559 (E_RNA) where: Base-Base interactions energy: -612.641 where: short stacking energy: -254.587 Base-Backbone interact. energy: -1.563 local terms energy: -263.599107 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -61.322 Dist. restrs. and SS energy: -142.200 (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: 335 Temperature: 1.050000 Total energy: -996.544504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.544504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.144504 (E_RNA) where: Base-Base interactions energy: -591.050 where: short stacking energy: -252.876 Base-Backbone interact. energy: -0.531 local terms energy: -264.562950 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -63.486 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -70.298 Dist. restrs. and SS energy: -140.400 (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: 335 Temperature: 1.100000 Total energy: -932.285020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.285020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.885020 (E_RNA) where: Base-Base interactions energy: -550.901 where: short stacking energy: -246.012 Base-Backbone interact. energy: -0.791 local terms energy: -240.193169 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: -140.400 (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: 335 Temperature: 1.150000 Total energy: -916.961357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.961357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.561357 (E_RNA) where: Base-Base interactions energy: -520.862 where: short stacking energy: -235.407 Base-Backbone interact. energy: 0.046 local terms energy: -255.745518 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -62.166 Dist. restrs. and SS energy: -140.400 (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: 335 Temperature: 1.200000 Total energy: -861.115988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.115988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.115988 (E_RNA) where: Base-Base interactions energy: -490.262 where: short stacking energy: -209.397 Base-Backbone interact. energy: -1.304 local terms energy: -225.550095 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: -144.000 (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: 335 Temperature: 1.250000 Total energy: -849.052626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.052626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.652626 (E_RNA) where: Base-Base interactions energy: -505.196 where: short stacking energy: -206.257 Base-Backbone interact. energy: 4.414 local terms energy: -207.871285 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: -140.400 (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: 335 Temperature: 1.300000 Total energy: -743.708795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.708795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.508795 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -166.465 Base-Backbone interact. energy: -1.370 local terms energy: -194.195777 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: -124.200 (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: 335 Temperature: 1.350000 Total energy: -818.623726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.623726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.223726 (E_RNA) where: Base-Base interactions energy: -467.027 where: short stacking energy: -197.079 Base-Backbone interact. energy: -0.469 local terms energy: -210.727467 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: -140.400 (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: 336 Temperature: 0.900000 Total energy: -1095.368034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.368034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.368034 (E_RNA) where: Base-Base interactions energy: -664.910 where: short stacking energy: -286.989 Base-Backbone interact. energy: -2.948 local terms energy: -283.509914 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -75.873 Dist. restrs. and SS energy: -144.000 (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: 336 Temperature: 0.950000 Total energy: -1091.838628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.838628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.838628 (E_RNA) where: Base-Base interactions energy: -657.806 where: short stacking energy: -284.223 Base-Backbone interact. energy: -2.797 local terms energy: -287.235717 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -64.180 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -80.775 Dist. restrs. and SS energy: -144.000 (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: 336 Temperature: 1.000000 Total energy: -1004.561611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.561611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.361611 (E_RNA) where: Base-Base interactions energy: -595.991 where: short stacking energy: -266.680 Base-Backbone interact. energy: -1.630 local terms energy: -264.740662 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -44.627 tors. eta vs tors. theta energy: -67.967 Dist. restrs. and SS energy: -142.200 (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: 336 Temperature: 1.050000 Total energy: -1018.191366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.191366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.791366 (E_RNA) where: Base-Base interactions energy: -599.918 where: short stacking energy: -269.188 Base-Backbone interact. energy: -0.792 local terms energy: -277.081290 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -61.693 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -82.530 Dist. restrs. and SS energy: -140.400 (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: 336 Temperature: 1.100000 Total energy: -965.491140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.491140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.491140 (E_RNA) where: Base-Base interactions energy: -551.564 where: short stacking energy: -246.402 Base-Backbone interact. energy: 0.288 local terms energy: -270.214820 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -58.944 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -64.257 Dist. restrs. and SS energy: -144.000 (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: 336 Temperature: 1.150000 Total energy: -909.246656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.246656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.846656 (E_RNA) where: Base-Base interactions energy: -523.544 where: short stacking energy: -232.054 Base-Backbone interact. energy: 1.503 local terms energy: -246.805420 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -60.002 Dist. restrs. and SS energy: -140.400 (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: 336 Temperature: 1.200000 Total energy: -897.738388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.738388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.538388 (E_RNA) where: Base-Base interactions energy: -525.643 where: short stacking energy: -223.651 Base-Backbone interact. energy: -0.435 local terms energy: -229.460788 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -55.852 Dist. restrs. and SS energy: -142.200 (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: 336 Temperature: 1.250000 Total energy: -847.646836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.646836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.646836 (E_RNA) where: Base-Base interactions energy: -497.497 where: short stacking energy: -209.835 Base-Backbone interact. energy: -0.020 local terms energy: -206.129958 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: -144.000 (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: 336 Temperature: 1.300000 Total energy: -824.823929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.823929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.423929 (E_RNA) where: Base-Base interactions energy: -477.155 where: short stacking energy: -216.758 Base-Backbone interact. energy: -1.126 local terms energy: -206.143322 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -55.337 Dist. restrs. and SS energy: -140.400 (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: 336 Temperature: 1.350000 Total energy: -791.513781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.513781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.513781 (E_RNA) where: Base-Base interactions energy: -452.248 where: short stacking energy: -179.004 Base-Backbone interact. energy: 1.428 local terms energy: -214.693902 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: -126.000 (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: 337 Temperature: 0.900000 Total energy: -1117.303182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.303182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.303182 (E_RNA) where: Base-Base interactions energy: -676.723 where: short stacking energy: -265.693 Base-Backbone interact. energy: -1.780 local terms energy: -294.800151 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -63.001 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -78.014 Dist. restrs. and SS energy: -144.000 (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: 337 Temperature: 0.950000 Total energy: -1095.221103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.221103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.221103 (E_RNA) where: Base-Base interactions energy: -662.477 where: short stacking energy: -273.676 Base-Backbone interact. energy: -4.640 local terms energy: -284.104164 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -84.197 Dist. restrs. and SS energy: -144.000 (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: 337 Temperature: 1.000000 Total energy: -985.108911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.108911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.108911 (E_RNA) where: Base-Base interactions energy: -573.860 where: short stacking energy: -246.770 Base-Backbone interact. energy: 0.574 local terms energy: -267.822826 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: -144.000 (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: 337 Temperature: 1.050000 Total energy: -1011.689038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.689038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.489038 (E_RNA) where: Base-Base interactions energy: -606.769 where: short stacking energy: -261.966 Base-Backbone interact. energy: -0.103 local terms energy: -262.617529 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -63.456 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -971.989301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.989301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.589301 (E_RNA) where: Base-Base interactions energy: -568.200 where: short stacking energy: -251.978 Base-Backbone interact. energy: -0.219 local terms energy: -263.170392 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -60.098 flat angles C4'-P-C4' energy: -62.174 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -61.868 Dist. restrs. and SS energy: -140.400 (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: 337 Temperature: 1.150000 Total energy: -905.627454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.627454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.627454 (E_RNA) where: Base-Base interactions energy: -525.480 where: short stacking energy: -237.694 Base-Backbone interact. energy: 0.441 local terms energy: -236.588400 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -57.898 Dist. restrs. and SS energy: -144.000 (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: 337 Temperature: 1.200000 Total energy: -876.440546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.440546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.240546 (E_RNA) where: Base-Base interactions energy: -500.843 where: short stacking energy: -207.550 Base-Backbone interact. energy: -1.252 local terms energy: -232.145726 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -57.949 Dist. restrs. and SS energy: -142.200 (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: 337 Temperature: 1.250000 Total energy: -860.663803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.663803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.263803 (E_RNA) where: Base-Base interactions energy: -498.077 where: short stacking energy: -209.718 Base-Backbone interact. energy: 0.229 local terms energy: -222.416690 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: -140.400 (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: 337 Temperature: 1.300000 Total energy: -824.654453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.654453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.254453 (E_RNA) where: Base-Base interactions energy: -498.195 where: short stacking energy: -208.303 Base-Backbone interact. energy: -0.447 local terms energy: -185.612119 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: -140.400 (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: 337 Temperature: 1.350000 Total energy: -796.002338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.002338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.002338 (E_RNA) where: Base-Base interactions energy: -463.029 where: short stacking energy: -178.335 Base-Backbone interact. energy: -3.761 local terms energy: -203.212502 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: -126.000 (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: 338 Temperature: 0.900000 Total energy: -1104.267057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.267057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.067057 (E_RNA) where: Base-Base interactions energy: -663.439 where: short stacking energy: -283.074 Base-Backbone interact. energy: -1.052 local terms energy: -297.575410 where: bonds (distance) C4'-P energy: -58.003 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -44.874 tors. eta vs tors. theta energy: -80.779 Dist. restrs. and SS energy: -142.200 (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: 338 Temperature: 0.950000 Total energy: -1095.166801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.166801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.966801 (E_RNA) where: Base-Base interactions energy: -663.357 where: short stacking energy: -284.492 Base-Backbone interact. energy: -2.725 local terms energy: -286.884909 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -80.031 Dist. restrs. and SS energy: -142.200 (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: 338 Temperature: 1.000000 Total energy: -1028.141762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.141762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.941762 (E_RNA) where: Base-Base interactions energy: -601.936 where: short stacking energy: -269.517 Base-Backbone interact. energy: -1.312 local terms energy: -282.694066 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -58.479 flat angles C4'-P-C4' energy: -63.940 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -75.146 Dist. restrs. and SS energy: -142.200 (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: 338 Temperature: 1.050000 Total energy: -982.190893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.190893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.990893 (E_RNA) where: Base-Base interactions energy: -565.571 where: short stacking energy: -251.875 Base-Backbone interact. energy: -0.463 local terms energy: -273.957021 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -61.112 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -68.785 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -966.878050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.878050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.478050 (E_RNA) where: Base-Base interactions energy: -566.523 where: short stacking energy: -240.118 Base-Backbone interact. energy: -1.165 local terms energy: -258.789876 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -61.277 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -56.104 Dist. restrs. and SS energy: -140.400 (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: 338 Temperature: 1.150000 Total energy: -931.731495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.731495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.131495 (E_RNA) where: Base-Base interactions energy: -528.616 where: short stacking energy: -236.176 Base-Backbone interact. energy: -0.724 local terms energy: -263.791218 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -61.789 Dist. restrs. and SS energy: -138.600 (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: 338 Temperature: 1.200000 Total energy: -857.860485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.860485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.060485 (E_RNA) where: Base-Base interactions energy: -493.026 where: short stacking energy: -203.288 Base-Backbone interact. energy: -3.162 local terms energy: -224.872433 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: -136.800 (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: 338 Temperature: 1.250000 Total energy: -872.924178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.924178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.724178 (E_RNA) where: Base-Base interactions energy: -493.302 where: short stacking energy: -207.143 Base-Backbone interact. energy: -0.961 local terms energy: -236.461635 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: -142.200 (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: 338 Temperature: 1.300000 Total energy: -803.462108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.462108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.062108 (E_RNA) where: Base-Base interactions energy: -457.606 where: short stacking energy: -186.130 Base-Backbone interact. energy: 3.529 local terms energy: -208.984984 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: -140.400 (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: 338 Temperature: 1.350000 Total energy: -768.071988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.071988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.071988 (E_RNA) where: Base-Base interactions energy: -442.253 where: short stacking energy: -181.437 Base-Backbone interact. energy: 2.618 local terms energy: -202.436801 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: -126.000 (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: 339 Temperature: 0.900000 Total energy: -1102.740270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.740270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.740270 (E_RNA) where: Base-Base interactions energy: -662.661 where: short stacking energy: -285.216 Base-Backbone interact. energy: -1.754 local terms energy: -294.325878 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -59.997 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -76.717 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1084.502781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.502781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.502781 (E_RNA) where: Base-Base interactions energy: -641.851 where: short stacking energy: -272.138 Base-Backbone interact. energy: -2.444 local terms energy: -296.208219 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -63.128 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -79.602 Dist. restrs. and SS energy: -144.000 (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: 339 Temperature: 1.000000 Total energy: -1019.713323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.713323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.113323 (E_RNA) where: Base-Base interactions energy: -606.156 where: short stacking energy: -267.049 Base-Backbone interact. energy: 0.193 local terms energy: -275.149373 where: bonds (distance) C4'-P energy: -58.246 bonds (distance) P-C4' energy: -55.477 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -74.947 Dist. restrs. and SS energy: -138.600 (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: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -994.125862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.125862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.925862 (E_RNA) where: Base-Base interactions energy: -570.715 where: short stacking energy: -255.847 Base-Backbone interact. energy: 0.403 local terms energy: -281.613016 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -74.290 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -941.012890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.012890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.812890 (E_RNA) where: Base-Base interactions energy: -539.164 where: short stacking energy: -241.753 Base-Backbone interact. energy: -1.349 local terms energy: -258.299858 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -58.969 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -65.640 Dist. restrs. and SS energy: -142.200 (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: 339 Temperature: 1.150000 Total energy: -889.985411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.985411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.785411 (E_RNA) where: Base-Base interactions energy: -522.693 where: short stacking energy: -224.486 Base-Backbone interact. energy: -0.307 local terms energy: -224.785976 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -54.110 Dist. restrs. and SS energy: -142.200 (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: 339 Temperature: 1.200000 Total energy: -863.964085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.964085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.564085 (E_RNA) where: Base-Base interactions energy: -496.130 where: short stacking energy: -214.321 Base-Backbone interact. energy: -2.334 local terms energy: -225.099883 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: -140.400 (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: 339 Temperature: 1.250000 Total energy: -913.096245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.096245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.896245 (E_RNA) where: Base-Base interactions energy: -544.868 where: short stacking energy: -238.090 Base-Backbone interact. energy: -0.448 local terms energy: -225.580202 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -63.985 Dist. restrs. and SS energy: -142.200 (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: 339 Temperature: 1.300000 Total energy: -804.251368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.251368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.651368 (E_RNA) where: Base-Base interactions energy: -476.536 where: short stacking energy: -193.927 Base-Backbone interact. energy: -1.542 local terms energy: -187.573438 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: -138.600 (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: 339 Temperature: 1.350000 Total energy: -772.950047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.950047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.550047 (E_RNA) where: Base-Base interactions energy: -442.596 where: short stacking energy: -182.167 Base-Backbone interact. energy: -0.169 local terms energy: -207.785607 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: -122.400 (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: 340 Temperature: 0.900000 Total energy: -1101.418287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.418287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.418287 (E_RNA) where: Base-Base interactions energy: -657.877 where: short stacking energy: -274.480 Base-Backbone interact. energy: -0.228 local terms energy: -299.313084 where: bonds (distance) C4'-P energy: -59.095 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -62.240 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -75.722 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1067.285529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.285529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.085529 (E_RNA) where: Base-Base interactions energy: -636.457 where: short stacking energy: -272.013 Base-Backbone interact. energy: -1.194 local terms energy: -287.434971 where: bonds (distance) C4'-P energy: -56.402 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -42.006 tors. eta vs tors. theta energy: -81.726 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1016.558780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.558780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.558780 (E_RNA) where: Base-Base interactions energy: -600.788 where: short stacking energy: -277.878 Base-Backbone interact. energy: -0.571 local terms energy: -271.199455 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -61.524 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -74.681 Dist. restrs. and SS energy: -144.000 (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: 340 Temperature: 1.050000 Total energy: -1008.882625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.882625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.882625 (E_RNA) where: Base-Base interactions energy: -595.276 where: short stacking energy: -258.429 Base-Backbone interact. energy: -1.636 local terms energy: -267.970420 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -62.389 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -64.830 Dist. restrs. and SS energy: -144.000 (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: 340 Temperature: 1.100000 Total energy: -905.713847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.713847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.513847 (E_RNA) where: Base-Base interactions energy: -528.543 where: short stacking energy: -227.745 Base-Backbone interact. energy: 1.528 local terms energy: -236.499250 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: -142.200 (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: 340 Temperature: 1.150000 Total energy: -897.450721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.450721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.450721 (E_RNA) where: Base-Base interactions energy: -527.829 where: short stacking energy: -229.224 Base-Backbone interact. energy: -0.741 local terms energy: -224.880757 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -55.043 Dist. restrs. and SS energy: -144.000 (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: 340 Temperature: 1.200000 Total energy: -898.745950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.745950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.545950 (E_RNA) where: Base-Base interactions energy: -517.305 where: short stacking energy: -206.810 Base-Backbone interact. energy: 0.562 local terms energy: -239.802790 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -54.204 Dist. restrs. and SS energy: -142.200 (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: 340 Temperature: 1.250000 Total energy: -860.721831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.721831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.121831 (E_RNA) where: Base-Base interactions energy: -494.081 where: short stacking energy: -213.372 Base-Backbone interact. energy: -1.621 local terms energy: -226.419038 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -828.065152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.065152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.865152 (E_RNA) where: Base-Base interactions energy: -490.211 where: short stacking energy: -193.916 Base-Backbone interact. energy: -1.149 local terms energy: -194.505574 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: -142.200 (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: 340 Temperature: 1.350000 Total energy: -758.531226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.531226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.531226 (E_RNA) where: Base-Base interactions energy: -434.322 where: short stacking energy: -191.090 Base-Backbone interact. energy: 0.357 local terms energy: -198.566222 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: -126.000 (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: 341 Temperature: 0.900000 Total energy: -1094.832963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.832963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.632963 (E_RNA) where: Base-Base interactions energy: -661.575 where: short stacking energy: -281.491 Base-Backbone interact. energy: -4.003 local terms energy: -287.054713 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -63.788 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -76.237 Dist. restrs. and SS energy: -142.200 (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: 341 Temperature: 0.950000 Total energy: -1070.987259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.987259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.787259 (E_RNA) where: Base-Base interactions energy: -645.914 where: short stacking energy: -271.771 Base-Backbone interact. energy: -1.515 local terms energy: -281.358724 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -62.875 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -73.693 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1030.506790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.506790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.506790 (E_RNA) where: Base-Base interactions energy: -585.982 where: short stacking energy: -265.397 Base-Backbone interact. energy: -0.289 local terms energy: -300.235456 where: bonds (distance) C4'-P energy: -66.350 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -63.224 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -71.604 Dist. restrs. and SS energy: -144.000 (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: 341 Temperature: 1.050000 Total energy: -977.154028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.154028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.754028 (E_RNA) where: Base-Base interactions energy: -574.960 where: short stacking energy: -259.695 Base-Backbone interact. energy: 0.805 local terms energy: -262.599421 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -63.190 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -73.185 Dist. restrs. and SS energy: -140.400 (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: 341 Temperature: 1.100000 Total energy: -923.707215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.707215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.707215 (E_RNA) where: Base-Base interactions energy: -537.640 where: short stacking energy: -235.928 Base-Backbone interact. energy: -1.228 local terms energy: -240.838753 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -59.063 Dist. restrs. and SS energy: -144.000 (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: 341 Temperature: 1.150000 Total energy: -937.461984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.461984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.461984 (E_RNA) where: Base-Base interactions energy: -545.496 where: short stacking energy: -225.601 Base-Backbone interact. energy: 1.745 local terms energy: -249.710419 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -59.770 Dist. restrs. and SS energy: -144.000 (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: 341 Temperature: 1.200000 Total energy: -873.673622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.673622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.673622 (E_RNA) where: Base-Base interactions energy: -511.705 where: short stacking energy: -217.891 Base-Backbone interact. energy: 2.139 local terms energy: -220.107035 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: -144.000 (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: 341 Temperature: 1.250000 Total energy: -845.305163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.305163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.505163 (E_RNA) where: Base-Base interactions energy: -495.732 where: short stacking energy: -205.019 Base-Backbone interact. energy: -0.657 local terms energy: -212.116500 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: -136.800 (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: 341 Temperature: 1.300000 Total energy: -822.287235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.287235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.087235 (E_RNA) where: Base-Base interactions energy: -461.156 where: short stacking energy: -179.326 Base-Backbone interact. energy: -2.027 local terms energy: -216.904732 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: -142.200 (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: 341 Temperature: 1.350000 Total energy: -763.117571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.117571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.117571 (E_RNA) where: Base-Base interactions energy: -437.680 where: short stacking energy: -186.386 Base-Backbone interact. energy: 1.729 local terms energy: -192.166852 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: -135.000 (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: 342 Temperature: 0.900000 Total energy: -1097.917849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.917849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.917849 (E_RNA) where: Base-Base interactions energy: -649.425 where: short stacking energy: -289.646 Base-Backbone interact. energy: -1.230 local terms energy: -303.262842 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -79.846 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1087.272065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.272065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.272065 (E_RNA) where: Base-Base interactions energy: -667.804 where: short stacking energy: -285.970 Base-Backbone interact. energy: -1.085 local terms energy: -274.382829 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -79.521 Dist. restrs. and SS energy: -144.000 (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: 342 Temperature: 1.000000 Total energy: -1007.445047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.445047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.245047 (E_RNA) where: Base-Base interactions energy: -592.063 where: short stacking energy: -265.542 Base-Backbone interact. energy: -1.063 local terms energy: -272.118992 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -52.808 flat angles C4'-P-C4' energy: -64.193 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -75.556 Dist. restrs. and SS energy: -142.200 (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: 342 Temperature: 1.050000 Total energy: -977.385950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.385950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.785950 (E_RNA) where: Base-Base interactions energy: -576.525 where: short stacking energy: -261.416 Base-Backbone interact. energy: -1.018 local terms energy: -261.242769 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -75.301 Dist. restrs. and SS energy: -138.600 (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: 342 Temperature: 1.100000 Total energy: -966.360933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.360933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.960933 (E_RNA) where: Base-Base interactions energy: -572.589 where: short stacking energy: -252.766 Base-Backbone interact. energy: -0.553 local terms energy: -252.819222 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -65.014 Dist. restrs. and SS energy: -140.400 (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: 342 Temperature: 1.150000 Total energy: -896.062043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.062043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.462043 (E_RNA) where: Base-Base interactions energy: -509.146 where: short stacking energy: -212.400 Base-Backbone interact. energy: -1.295 local terms energy: -247.020644 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -52.911 Dist. restrs. and SS energy: -138.600 (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: 342 Temperature: 1.200000 Total energy: -911.920660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.920660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.520660 (E_RNA) where: Base-Base interactions energy: -539.139 where: short stacking energy: -223.403 Base-Backbone interact. energy: -2.855 local terms energy: -229.526818 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -53.626 Dist. restrs. and SS energy: -140.400 (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: 342 Temperature: 1.250000 Total energy: -864.244530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.244530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.044530 (E_RNA) where: Base-Base interactions energy: -513.281 where: short stacking energy: -227.749 Base-Backbone interact. energy: 3.759 local terms energy: -212.522206 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -54.319 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -803.180071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.180071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.980071 (E_RNA) where: Base-Base interactions energy: -452.965 where: short stacking energy: -184.164 Base-Backbone interact. energy: -0.882 local terms energy: -207.133865 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: -142.200 (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: 342 Temperature: 1.350000 Total energy: -756.077143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.077143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.277143 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -170.330 Base-Backbone interact. energy: -1.256 local terms energy: -213.175526 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: -136.800 (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: 343 Temperature: 0.900000 Total energy: -1092.905594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.905594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.705594 (E_RNA) where: Base-Base interactions energy: -662.143 where: short stacking energy: -263.976 Base-Backbone interact. energy: -2.281 local terms energy: -286.282113 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -76.457 Dist. restrs. and SS energy: -142.200 (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: 343 Temperature: 0.950000 Total energy: -1109.305711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.305711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.305711 (E_RNA) where: Base-Base interactions energy: -666.684 where: short stacking energy: -288.338 Base-Backbone interact. energy: -2.377 local terms energy: -296.244948 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -78.745 Dist. restrs. and SS energy: -144.000 (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: 343 Temperature: 1.000000 Total energy: -1020.058742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.058742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.858742 (E_RNA) where: Base-Base interactions energy: -596.045 where: short stacking energy: -260.534 Base-Backbone interact. energy: -1.939 local terms energy: -279.874660 where: bonds (distance) C4'-P energy: -56.529 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -46.305 tors. eta vs tors. theta energy: -66.722 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -978.171726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.171726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.971726 (E_RNA) where: Base-Base interactions energy: -565.363 where: short stacking energy: -247.768 Base-Backbone interact. energy: -2.157 local terms energy: -268.451582 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -70.349 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -974.607126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.607126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.607126 (E_RNA) where: Base-Base interactions energy: -566.511 where: short stacking energy: -256.044 Base-Backbone interact. energy: 0.330 local terms energy: -264.426308 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -63.942 Dist. restrs. and SS energy: -144.000 (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: 343 Temperature: 1.150000 Total energy: -893.851680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.851680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.651680 (E_RNA) where: Base-Base interactions energy: -497.766 where: short stacking energy: -206.924 Base-Backbone interact. energy: -2.961 local terms energy: -250.924231 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -63.525 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -878.131988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.131988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.931988 (E_RNA) where: Base-Base interactions energy: -516.909 where: short stacking energy: -206.070 Base-Backbone interact. energy: -0.966 local terms energy: -218.057417 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -870.792776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.792776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.392776 (E_RNA) where: Base-Base interactions energy: -499.500 where: short stacking energy: -211.336 Base-Backbone interact. energy: 7.595 local terms energy: -238.487598 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: -140.400 (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: 343 Temperature: 1.300000 Total energy: -815.674467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.674467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.074467 (E_RNA) where: Base-Base interactions energy: -467.789 where: short stacking energy: -189.881 Base-Backbone interact. energy: 1.059 local terms energy: -210.344683 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: -138.600 (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: 343 Temperature: 1.350000 Total energy: -692.429247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.429247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.629247 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -144.954 Base-Backbone interact. energy: -0.797 local terms energy: -181.514848 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: -127.800 (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: 344 Temperature: 0.900000 Total energy: -1098.099601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.099601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.099601 (E_RNA) where: Base-Base interactions energy: -678.553 where: short stacking energy: -277.144 Base-Backbone interact. energy: -2.291 local terms energy: -273.255484 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -76.436 Dist. restrs. and SS energy: -144.000 (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: 344 Temperature: 0.950000 Total energy: -1065.872716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.872716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.672716 (E_RNA) where: Base-Base interactions energy: -624.642 where: short stacking energy: -268.124 Base-Backbone interact. energy: -0.812 local terms energy: -298.218639 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -68.259 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -78.578 Dist. restrs. and SS energy: -142.200 (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: 344 Temperature: 1.000000 Total energy: -982.788170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.788170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.788170 (E_RNA) where: Base-Base interactions energy: -567.811 where: short stacking energy: -250.306 Base-Backbone interact. energy: -1.459 local terms energy: -269.517863 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -63.118 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -70.446 Dist. restrs. and SS energy: -144.000 (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: 344 Temperature: 1.050000 Total energy: -987.122024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.122024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.122024 (E_RNA) where: Base-Base interactions energy: -573.928 where: short stacking energy: -234.378 Base-Backbone interact. energy: -2.013 local terms energy: -267.180630 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -60.698 flat angles P-C4'-P energy: -43.517 tors. eta vs tors. theta energy: -71.344 Dist. restrs. and SS energy: -144.000 (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: 344 Temperature: 1.100000 Total energy: -965.611263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.611263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.211263 (E_RNA) where: Base-Base interactions energy: -581.056 where: short stacking energy: -257.129 Base-Backbone interact. energy: -1.195 local terms energy: -242.960254 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -61.161 Dist. restrs. and SS energy: -140.400 (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: 344 Temperature: 1.150000 Total energy: -915.155113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.155113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.955113 (E_RNA) where: Base-Base interactions energy: -529.364 where: short stacking energy: -208.841 Base-Backbone interact. energy: -2.450 local terms energy: -241.140619 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -61.420 Dist. restrs. and SS energy: -142.200 (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: 344 Temperature: 1.200000 Total energy: -892.925297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.925297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.325297 (E_RNA) where: Base-Base interactions energy: -504.691 where: short stacking energy: -218.599 Base-Backbone interact. energy: -2.558 local terms energy: -247.075667 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -61.053 Dist. restrs. and SS energy: -138.600 (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: 344 Temperature: 1.250000 Total energy: -867.970194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.970194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.770194 (E_RNA) where: Base-Base interactions energy: -505.318 where: short stacking energy: -215.304 Base-Backbone interact. energy: -1.073 local terms energy: -219.379674 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -788.308234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.308234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.908234 (E_RNA) where: Base-Base interactions energy: -447.612 where: short stacking energy: -180.670 Base-Backbone interact. energy: -2.705 local terms energy: -197.591623 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: -140.400 (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: 344 Temperature: 1.350000 Total energy: -708.990274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.990274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.590274 (E_RNA) where: Base-Base interactions energy: -389.769 where: short stacking energy: -176.582 Base-Backbone interact. energy: -1.282 local terms energy: -204.539240 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -29.860 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: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1106.007471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.007471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.807471 (E_RNA) where: Base-Base interactions energy: -665.453 where: short stacking energy: -278.631 Base-Backbone interact. energy: -3.919 local terms energy: -294.435347 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -57.101 flat angles C4'-P-C4' energy: -62.318 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -78.438 Dist. restrs. and SS energy: -142.200 (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: 345 Temperature: 0.950000 Total energy: -1086.933772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.933772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.933772 (E_RNA) where: Base-Base interactions energy: -647.294 where: short stacking energy: -282.017 Base-Backbone interact. energy: -1.002 local terms energy: -294.638425 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -58.627 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -46.033 tors. eta vs tors. theta energy: -78.718 Dist. restrs. and SS energy: -144.000 (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: 345 Temperature: 1.000000 Total energy: -971.326488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.326488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.126488 (E_RNA) where: Base-Base interactions energy: -570.783 where: short stacking energy: -266.408 Base-Backbone interact. energy: -0.136 local terms energy: -258.207664 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -66.732 Dist. restrs. and SS energy: -142.200 (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: 345 Temperature: 1.050000 Total energy: -984.412011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.412011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.412011 (E_RNA) where: Base-Base interactions energy: -574.250 where: short stacking energy: -243.159 Base-Backbone interact. energy: -1.413 local terms energy: -264.749694 where: bonds (distance) C4'-P energy: -53.587 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: -144.000 (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: 345 Temperature: 1.100000 Total energy: -958.454601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.454601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.254601 (E_RNA) where: Base-Base interactions energy: -560.775 where: short stacking energy: -255.461 Base-Backbone interact. energy: 2.421 local terms energy: -257.900266 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -39.522 tors. eta vs tors. theta energy: -63.787 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -918.846245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.846245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.846245 (E_RNA) where: Base-Base interactions energy: -537.283 where: short stacking energy: -227.601 Base-Backbone interact. energy: -0.711 local terms energy: -236.851772 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -60.172 Dist. restrs. and SS energy: -144.000 (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: 345 Temperature: 1.200000 Total energy: -906.338336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.338336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.138336 (E_RNA) where: Base-Base interactions energy: -542.699 where: short stacking energy: -214.379 Base-Backbone interact. energy: -0.453 local terms energy: -220.986722 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: -142.200 (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: 345 Temperature: 1.250000 Total energy: -882.622038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.622038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.422038 (E_RNA) where: Base-Base interactions energy: -521.400 where: short stacking energy: -228.913 Base-Backbone interact. energy: 0.405 local terms energy: -219.426486 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -791.105478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.105478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.105478 (E_RNA) where: Base-Base interactions energy: -446.011 where: short stacking energy: -176.529 Base-Backbone interact. energy: 1.101 local terms energy: -202.194857 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: -144.000 (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: 345 Temperature: 1.350000 Total energy: -745.916969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.916969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.516969 (E_RNA) where: Base-Base interactions energy: -412.083 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.308 local terms energy: -211.125888 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: -122.400 (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: 346 Temperature: 0.900000 Total energy: -1090.742412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.742412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.542412 (E_RNA) where: Base-Base interactions energy: -659.621 where: short stacking energy: -291.261 Base-Backbone interact. energy: -2.992 local terms energy: -285.930023 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -59.847 flat angles P-C4'-P energy: -47.018 tors. eta vs tors. theta energy: -76.358 Dist. restrs. and SS energy: -142.200 (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: 346 Temperature: 0.950000 Total energy: -1077.597942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.597942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.597942 (E_RNA) where: Base-Base interactions energy: -637.223 where: short stacking energy: -268.700 Base-Backbone interact. energy: -1.931 local terms energy: -294.443909 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -72.228 Dist. restrs. and SS energy: -144.000 (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: 346 Temperature: 1.000000 Total energy: -1012.480851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.480851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.480851 (E_RNA) where: Base-Base interactions energy: -592.368 where: short stacking energy: -256.609 Base-Backbone interact. energy: 0.266 local terms energy: -276.378066 where: bonds (distance) C4'-P energy: -61.861 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -60.141 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -68.555 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -981.130537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.130537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.130537 (E_RNA) where: Base-Base interactions energy: -586.209 where: short stacking energy: -259.104 Base-Backbone interact. energy: -0.030 local terms energy: -250.892008 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -74.108 Dist. restrs. and SS energy: -144.000 (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: 346 Temperature: 1.100000 Total energy: -947.324644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.324644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.924644 (E_RNA) where: Base-Base interactions energy: -561.497 where: short stacking energy: -235.927 Base-Backbone interact. energy: -2.442 local terms energy: -242.985558 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -53.878 Dist. restrs. and SS energy: -140.400 (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: 346 Temperature: 1.150000 Total energy: -917.010243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.010243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.810243 (E_RNA) where: Base-Base interactions energy: -526.302 where: short stacking energy: -210.880 Base-Backbone interact. energy: -2.648 local terms energy: -245.860431 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -57.104 Dist. restrs. and SS energy: -142.200 (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: 346 Temperature: 1.200000 Total energy: -903.397057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.397057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.197057 (E_RNA) where: Base-Base interactions energy: -537.161 where: short stacking energy: -209.959 Base-Backbone interact. energy: -1.145 local terms energy: -222.891080 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -56.214 Dist. restrs. and SS energy: -142.200 (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: 346 Temperature: 1.250000 Total energy: -897.947554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.947554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.747554 (E_RNA) where: Base-Base interactions energy: -520.537 where: short stacking energy: -220.148 Base-Backbone interact. energy: 1.074 local terms energy: -236.284707 where: bonds (distance) C4'-P energy: -55.272 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: -142.200 (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: 346 Temperature: 1.300000 Total energy: -782.543594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.543594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.943594 (E_RNA) where: Base-Base interactions energy: -455.083 where: short stacking energy: -185.822 Base-Backbone interact. energy: -1.430 local terms energy: -196.430030 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: -129.600 (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: 346 Temperature: 1.350000 Total energy: -782.088217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.088217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.688217 (E_RNA) where: Base-Base interactions energy: -425.586 where: short stacking energy: -183.645 Base-Backbone interact. energy: 1.553 local terms energy: -217.655213 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: -140.400 (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: 347 Temperature: 0.900000 Total energy: -1087.658434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.658434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.458434 (E_RNA) where: Base-Base interactions energy: -657.398 where: short stacking energy: -282.299 Base-Backbone interact. energy: -2.253 local terms energy: -285.807072 where: bonds (distance) C4'-P energy: -57.433 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -75.263 Dist. restrs. and SS energy: -142.200 (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: 347 Temperature: 0.950000 Total energy: -1058.750657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.750657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.550657 (E_RNA) where: Base-Base interactions energy: -624.706 where: short stacking energy: -265.647 Base-Backbone interact. energy: -0.172 local terms energy: -291.672938 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -62.976 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -77.858 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -988.212038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.212038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.012038 (E_RNA) where: Base-Base interactions energy: -580.932 where: short stacking energy: -250.591 Base-Backbone interact. energy: -0.369 local terms energy: -264.710495 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -988.347870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.347870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.547870 (E_RNA) where: Base-Base interactions energy: -586.434 where: short stacking energy: -262.364 Base-Backbone interact. energy: -1.287 local terms energy: -263.827209 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -68.124 Dist. restrs. and SS energy: -136.800 (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: 347 Temperature: 1.100000 Total energy: -956.220115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.220115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.220115 (E_RNA) where: Base-Base interactions energy: -552.282 where: short stacking energy: -251.426 Base-Backbone interact. energy: 0.159 local terms energy: -260.097841 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -65.827 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -932.192522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.192522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.992522 (E_RNA) where: Base-Base interactions energy: -554.261 where: short stacking energy: -217.666 Base-Backbone interact. energy: -1.248 local terms energy: -234.483852 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: -142.200 (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: 347 Temperature: 1.200000 Total energy: -888.346361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.346361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.146361 (E_RNA) where: Base-Base interactions energy: -510.099 where: short stacking energy: -219.661 Base-Backbone interact. energy: -1.065 local terms energy: -234.982368 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -60.447 Dist. restrs. and SS energy: -142.200 (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: 347 Temperature: 1.250000 Total energy: -915.096034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.096034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.696034 (E_RNA) where: Base-Base interactions energy: -532.099 where: short stacking energy: -221.042 Base-Backbone interact. energy: -1.969 local terms energy: -240.628188 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -58.832 Dist. restrs. and SS energy: -140.400 (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: 347 Temperature: 1.300000 Total energy: -789.313275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.313275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.913275 (E_RNA) where: Base-Base interactions energy: -453.698 where: short stacking energy: -170.810 Base-Backbone interact. energy: -2.051 local terms energy: -202.164430 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: -131.400 (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: 347 Temperature: 1.350000 Total energy: -775.588135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.588135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.188135 (E_RNA) where: Base-Base interactions energy: -443.179 where: short stacking energy: -185.589 Base-Backbone interact. energy: 0.364 local terms energy: -192.373231 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: -140.400 (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: 348 Temperature: 0.900000 Total energy: -1105.715719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.715719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.515719 (E_RNA) where: Base-Base interactions energy: -669.171 where: short stacking energy: -282.001 Base-Backbone interact. energy: -2.467 local terms energy: -291.877766 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -80.267 Dist. restrs. and SS energy: -142.200 (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: 348 Temperature: 0.950000 Total energy: -1059.227193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.227193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.027193 (E_RNA) where: Base-Base interactions energy: -624.098 where: short stacking energy: -277.511 Base-Backbone interact. energy: -0.347 local terms energy: -292.582310 where: bonds (distance) C4'-P energy: -62.920 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -45.747 tors. eta vs tors. theta energy: -77.714 Dist. restrs. and SS energy: -142.200 (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: 348 Temperature: 1.000000 Total energy: -1012.650008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.650008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.650008 (E_RNA) where: Base-Base interactions energy: -594.835 where: short stacking energy: -259.153 Base-Backbone interact. energy: -2.663 local terms energy: -271.151650 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -67.373 Dist. restrs. and SS energy: -144.000 (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: 348 Temperature: 1.050000 Total energy: -958.737012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.737012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.737012 (E_RNA) where: Base-Base interactions energy: -559.709 where: short stacking energy: -241.373 Base-Backbone interact. energy: -2.386 local terms energy: -252.642605 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -58.934 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -62.733 Dist. restrs. and SS energy: -144.000 (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: 348 Temperature: 1.100000 Total energy: -957.162108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.162108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.962108 (E_RNA) where: Base-Base interactions energy: -557.331 where: short stacking energy: -249.440 Base-Backbone interact. energy: 2.022 local terms energy: -259.652459 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -60.525 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: -142.200 (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: 348 Temperature: 1.150000 Total energy: -875.438721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.438721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.438721 (E_RNA) where: Base-Base interactions energy: -494.099 where: short stacking energy: -217.460 Base-Backbone interact. energy: -1.359 local terms energy: -235.980820 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: -144.000 (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: 348 Temperature: 1.200000 Total energy: -912.795131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.795131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.595131 (E_RNA) where: Base-Base interactions energy: -529.124 where: short stacking energy: -215.690 Base-Backbone interact. energy: 0.319 local terms energy: -241.789443 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: -142.200 (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: 348 Temperature: 1.250000 Total energy: -878.708822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.708822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.108822 (E_RNA) where: Base-Base interactions energy: -515.652 where: short stacking energy: -220.378 Base-Backbone interact. energy: -3.527 local terms energy: -220.929978 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: -138.600 (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: 348 Temperature: 1.300000 Total energy: -777.781740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.781740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.381740 (E_RNA) where: Base-Base interactions energy: -447.241 where: short stacking energy: -181.144 Base-Backbone interact. energy: -1.355 local terms energy: -188.785886 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: -140.400 (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: 348 Temperature: 1.350000 Total energy: -773.764262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.764262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.764262 (E_RNA) where: Base-Base interactions energy: -449.285 where: short stacking energy: -183.849 Base-Backbone interact. energy: -1.404 local terms energy: -197.075430 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: -126.000 (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: 349 Temperature: 0.900000 Total energy: -1095.000727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.000727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.000727 (E_RNA) where: Base-Base interactions energy: -655.179 where: short stacking energy: -281.470 Base-Backbone interact. energy: -2.128 local terms energy: -293.693895 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -61.772 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -81.685 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1043.271032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.271032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.271032 (E_RNA) where: Base-Base interactions energy: -606.310 where: short stacking energy: -267.491 Base-Backbone interact. energy: -2.910 local terms energy: -290.050777 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -64.846 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -73.255 Dist. restrs. and SS energy: -144.000 (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: 349 Temperature: 1.000000 Total energy: -1012.433759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.433759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.433759 (E_RNA) where: Base-Base interactions energy: -595.637 where: short stacking energy: -268.372 Base-Backbone interact. energy: -0.857 local terms energy: -271.939436 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -64.114 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -68.637 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -972.600418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.600418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.200418 (E_RNA) where: Base-Base interactions energy: -563.565 where: short stacking energy: -237.562 Base-Backbone interact. energy: -0.380 local terms energy: -268.255921 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -64.928 Dist. restrs. and SS energy: -140.400 (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: 349 Temperature: 1.100000 Total energy: -969.688870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.688870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.688870 (E_RNA) where: Base-Base interactions energy: -553.408 where: short stacking energy: -236.470 Base-Backbone interact. energy: -1.044 local terms energy: -271.237697 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: -144.000 (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: 349 Temperature: 1.150000 Total energy: -927.808522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.808522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.208522 (E_RNA) where: Base-Base interactions energy: -536.667 where: short stacking energy: -239.458 Base-Backbone interact. energy: -0.312 local terms energy: -252.229148 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -63.596 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -882.296381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.296381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.496381 (E_RNA) where: Base-Base interactions energy: -504.288 where: short stacking energy: -214.443 Base-Backbone interact. energy: -0.724 local terms energy: -240.484152 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -57.688 Dist. restrs. and SS energy: -136.800 (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: 349 Temperature: 1.250000 Total energy: -862.483574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.483574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.083574 (E_RNA) where: Base-Base interactions energy: -490.987 where: short stacking energy: -195.846 Base-Backbone interact. energy: 2.525 local terms energy: -233.621723 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: -140.400 (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: 349 Temperature: 1.300000 Total energy: -786.541167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.541167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.741167 (E_RNA) where: Base-Base interactions energy: -451.578 where: short stacking energy: -169.010 Base-Backbone interact. energy: -2.433 local terms energy: -195.730074 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: -136.800 (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: 349 Temperature: 1.350000 Total energy: -734.071673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.071673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.071673 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -169.644 Base-Backbone interact. energy: 2.085 local terms energy: -197.388508 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: -126.000 (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: 350 Temperature: 0.900000 Total energy: -1086.446178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.446178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.246178 (E_RNA) where: Base-Base interactions energy: -648.179 where: short stacking energy: -275.544 Base-Backbone interact. energy: -1.740 local terms energy: -294.327193 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -86.779 Dist. restrs. and SS energy: -142.200 (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: 350 Temperature: 0.950000 Total energy: -1079.286880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.286880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.286880 (E_RNA) where: Base-Base interactions energy: -641.596 where: short stacking energy: -270.511 Base-Backbone interact. energy: -1.135 local terms energy: -292.555595 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -60.857 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -77.307 Dist. restrs. and SS energy: -144.000 (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: 350 Temperature: 1.000000 Total energy: -1002.363839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.363839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.363839 (E_RNA) where: Base-Base interactions energy: -585.001 where: short stacking energy: -266.092 Base-Backbone interact. energy: -1.087 local terms energy: -272.275506 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -63.858 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -975.126487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.126487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.926487 (E_RNA) where: Base-Base interactions energy: -554.475 where: short stacking energy: -241.556 Base-Backbone interact. energy: -1.482 local terms energy: -276.969477 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -59.644 flat angles P-C4'-P energy: -52.826 tors. eta vs tors. theta energy: -64.819 Dist. restrs. and SS energy: -142.200 (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: 350 Temperature: 1.100000 Total energy: -959.594570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.594570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.194570 (E_RNA) where: Base-Base interactions energy: -557.314 where: short stacking energy: -236.997 Base-Backbone interact. energy: 2.066 local terms energy: -263.947177 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -65.098 Dist. restrs. and SS energy: -140.400 (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: 350 Temperature: 1.150000 Total energy: -928.695699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.695699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.495699 (E_RNA) where: Base-Base interactions energy: -543.988 where: short stacking energy: -224.427 Base-Backbone interact. energy: -0.742 local terms energy: -241.765867 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -59.299 Dist. restrs. and SS energy: -142.200 (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: 350 Temperature: 1.200000 Total energy: -882.065350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.065350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.665350 (E_RNA) where: Base-Base interactions energy: -506.506 where: short stacking energy: -213.236 Base-Backbone interact. energy: -1.114 local terms energy: -234.045257 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -59.078 Dist. restrs. and SS energy: -140.400 (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: 350 Temperature: 1.250000 Total energy: -910.999069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.999069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.599069 (E_RNA) where: Base-Base interactions energy: -525.703 where: short stacking energy: -243.094 Base-Backbone interact. energy: 0.850 local terms energy: -245.745944 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -62.980 Dist. restrs. and SS energy: -140.400 (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: 350 Temperature: 1.300000 Total energy: -762.383284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.383284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.983284 (E_RNA) where: Base-Base interactions energy: -436.941 where: short stacking energy: -167.470 Base-Backbone interact. energy: 0.004 local terms energy: -185.046212 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: -140.400 (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: 350 Temperature: 1.350000 Total energy: -747.009849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.009849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.609849 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -164.615 Base-Backbone interact. energy: -1.204 local terms energy: -201.806920 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: -131.400 (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: 351 Temperature: 0.900000 Total energy: -1072.609858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.609858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.609858 (E_RNA) where: Base-Base interactions energy: -639.998 where: short stacking energy: -280.083 Base-Backbone interact. energy: -1.446 local terms energy: -287.165421 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -64.935 flat angles P-C4'-P energy: -51.837 tors. eta vs tors. theta energy: -77.077 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1066.575051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.575051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.575051 (E_RNA) where: Base-Base interactions energy: -628.699 where: short stacking energy: -286.835 Base-Backbone interact. energy: -2.128 local terms energy: -291.748631 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -62.320 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -83.601 Dist. restrs. and SS energy: -144.000 (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: 351 Temperature: 1.000000 Total energy: -1019.157799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.157799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.757799 (E_RNA) where: Base-Base interactions energy: -619.800 where: short stacking energy: -276.485 Base-Backbone interact. energy: -0.609 local terms energy: -258.348418 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -62.415 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -61.031 Dist. restrs. and SS energy: -140.400 (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: 351 Temperature: 1.050000 Total energy: -978.457339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.457339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.057339 (E_RNA) where: Base-Base interactions energy: -572.487 where: short stacking energy: -252.287 Base-Backbone interact. energy: -2.397 local terms energy: -263.173119 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -45.982 tors. eta vs tors. theta energy: -69.467 Dist. restrs. and SS energy: -140.400 (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: 351 Temperature: 1.100000 Total energy: -931.478073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.478073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.678073 (E_RNA) where: Base-Base interactions energy: -530.808 where: short stacking energy: -224.899 Base-Backbone interact. energy: -1.534 local terms energy: -262.335918 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -62.603 Dist. restrs. and SS energy: -136.800 (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: 351 Temperature: 1.150000 Total energy: -923.212543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.212543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.012543 (E_RNA) where: Base-Base interactions energy: -536.999 where: short stacking energy: -241.014 Base-Backbone interact. energy: -0.510 local terms energy: -243.503298 where: bonds (distance) C4'-P energy: -53.026 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -62.016 Dist. restrs. and SS energy: -142.200 (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: 351 Temperature: 1.200000 Total energy: -866.625505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.625505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.425505 (E_RNA) where: Base-Base interactions energy: -497.000 where: short stacking energy: -222.054 Base-Backbone interact. energy: -0.615 local terms energy: -226.810946 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -52.604 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -878.317511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.317511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.317511 (E_RNA) where: Base-Base interactions energy: -485.520 where: short stacking energy: -200.512 Base-Backbone interact. energy: -1.653 local terms energy: -247.144256 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: -144.000 (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: 351 Temperature: 1.300000 Total energy: -778.844335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.844335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.444335 (E_RNA) where: Base-Base interactions energy: -443.715 where: short stacking energy: -175.373 Base-Backbone interact. energy: -1.710 local terms energy: -193.019790 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: -140.400 (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: 351 Temperature: 1.350000 Total energy: -760.689578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.689578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.689578 (E_RNA) where: Base-Base interactions energy: -456.005 where: short stacking energy: -178.925 Base-Backbone interact. energy: 1.033 local terms energy: -161.718009 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: -144.000 (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: 352 Temperature: 0.900000 Total energy: -1083.647665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.647665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.447665 (E_RNA) where: Base-Base interactions energy: -646.618 where: short stacking energy: -281.656 Base-Backbone interact. energy: -1.545 local terms energy: -293.284489 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -62.172 flat angles P-C4'-P energy: -43.730 tors. eta vs tors. theta energy: -82.838 Dist. restrs. and SS energy: -142.200 (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: 352 Temperature: 0.950000 Total energy: -1068.309168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.309168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.309168 (E_RNA) where: Base-Base interactions energy: -648.248 where: short stacking energy: -268.205 Base-Backbone interact. energy: -2.508 local terms energy: -273.553087 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -63.398 flat angles P-C4'-P energy: -43.520 tors. eta vs tors. theta energy: -73.980 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1026.140434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.140434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.940434 (E_RNA) where: Base-Base interactions energy: -609.086 where: short stacking energy: -259.063 Base-Backbone interact. energy: 1.176 local terms energy: -276.030924 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -64.268 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -77.701 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -985.974842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.974842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.774842 (E_RNA) where: Base-Base interactions energy: -575.996 where: short stacking energy: -260.585 Base-Backbone interact. energy: -0.422 local terms energy: -267.357276 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -63.465 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -77.291 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -932.646233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.646233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.446233 (E_RNA) where: Base-Base interactions energy: -537.058 where: short stacking energy: -232.082 Base-Backbone interact. energy: -0.652 local terms energy: -252.736860 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -45.801 tors. eta vs tors. theta energy: -59.954 Dist. restrs. and SS energy: -142.200 (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: 352 Temperature: 1.150000 Total energy: -916.099013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.099013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.899013 (E_RNA) where: Base-Base interactions energy: -537.379 where: short stacking energy: -214.996 Base-Backbone interact. energy: 0.526 local terms energy: -237.045756 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: -142.200 (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: 352 Temperature: 1.200000 Total energy: -903.274825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.274825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.074825 (E_RNA) where: Base-Base interactions energy: -522.256 where: short stacking energy: -243.160 Base-Backbone interact. energy: 0.592 local terms energy: -239.411163 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -66.091 Dist. restrs. and SS energy: -142.200 (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: 352 Temperature: 1.250000 Total energy: -915.104066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.104066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.104066 (E_RNA) where: Base-Base interactions energy: -547.772 where: short stacking energy: -238.062 Base-Backbone interact. energy: -0.838 local terms energy: -222.493518 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -61.990 Dist. restrs. and SS energy: -144.000 (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: 352 Temperature: 1.300000 Total energy: -786.372604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.372604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.372604 (E_RNA) where: Base-Base interactions energy: -446.653 where: short stacking energy: -177.685 Base-Backbone interact. energy: -0.731 local terms energy: -194.988652 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: -144.000 (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: 352 Temperature: 1.350000 Total energy: -758.881943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.881943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.681943 (E_RNA) where: Base-Base interactions energy: -417.405 where: short stacking energy: -149.002 Base-Backbone interact. energy: 3.420 local terms energy: -202.696671 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: -142.200 (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: 353 Temperature: 0.900000 Total energy: -1090.639419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.639419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.239419 (E_RNA) where: Base-Base interactions energy: -644.081 where: short stacking energy: -280.583 Base-Backbone interact. energy: -1.933 local terms energy: -304.225105 where: bonds (distance) C4'-P energy: -57.240 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -64.601 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -85.403 Dist. restrs. and SS energy: -140.400 (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: 353 Temperature: 0.950000 Total energy: -1093.896968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.896968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.896968 (E_RNA) where: Base-Base interactions energy: -655.200 where: short stacking energy: -270.502 Base-Backbone interact. energy: -1.527 local terms energy: -293.170247 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -61.991 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -84.535 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1003.807147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.807147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.807147 (E_RNA) where: Base-Base interactions energy: -575.475 where: short stacking energy: -263.832 Base-Backbone interact. energy: -0.184 local terms energy: -284.148141 where: bonds (distance) C4'-P energy: -57.512 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -75.162 Dist. restrs. and SS energy: -144.000 (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: 353 Temperature: 1.050000 Total energy: -976.046709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.046709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.846709 (E_RNA) where: Base-Base interactions energy: -568.341 where: short stacking energy: -249.840 Base-Backbone interact. energy: -0.855 local terms energy: -264.650087 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -71.570 Dist. restrs. and SS energy: -142.200 (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: 353 Temperature: 1.100000 Total energy: -983.953910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.953910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.753910 (E_RNA) where: Base-Base interactions energy: -582.480 where: short stacking energy: -248.449 Base-Backbone interact. energy: -0.830 local terms energy: -258.444134 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -70.184 Dist. restrs. and SS energy: -142.200 (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: 353 Temperature: 1.150000 Total energy: -918.555665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.555665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.955665 (E_RNA) where: Base-Base interactions energy: -535.336 where: short stacking energy: -233.801 Base-Backbone interact. energy: -0.757 local terms energy: -243.862939 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -62.004 Dist. restrs. and SS energy: -138.600 (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: 353 Temperature: 1.200000 Total energy: -884.803358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.803358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.003358 (E_RNA) where: Base-Base interactions energy: -514.493 where: short stacking energy: -217.659 Base-Backbone interact. energy: -0.366 local terms energy: -233.144194 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -55.478 Dist. restrs. and SS energy: -136.800 (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: 353 Temperature: 1.250000 Total energy: -876.982176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.982176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.982176 (E_RNA) where: Base-Base interactions energy: -509.795 where: short stacking energy: -220.524 Base-Backbone interact. energy: -0.865 local terms energy: -222.322310 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: -144.000 (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: 353 Temperature: 1.300000 Total energy: -830.457893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.457893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.257893 (E_RNA) where: Base-Base interactions energy: -456.221 where: short stacking energy: -184.111 Base-Backbone interact. energy: -1.105 local terms energy: -230.931899 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: -142.200 (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: 353 Temperature: 1.350000 Total energy: -759.032494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.032494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.632494 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.734 local terms energy: -210.495348 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: -140.400 (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: 354 Temperature: 0.900000 Total energy: -1105.224704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.224704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.224704 (E_RNA) where: Base-Base interactions energy: -665.421 where: short stacking energy: -282.235 Base-Backbone interact. energy: -1.625 local terms energy: -294.178672 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -59.176 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -84.581 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1090.440342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.440342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.440342 (E_RNA) where: Base-Base interactions energy: -634.846 where: short stacking energy: -272.765 Base-Backbone interact. energy: -2.250 local terms energy: -309.344134 where: bonds (distance) C4'-P energy: -55.430 bonds (distance) P-C4' energy: -63.433 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -83.811 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1027.078462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.078462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.078462 (E_RNA) where: Base-Base interactions energy: -627.410 where: short stacking energy: -281.292 Base-Backbone interact. energy: 0.195 local terms energy: -255.863170 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -43.718 tors. eta vs tors. theta energy: -69.621 Dist. restrs. and SS energy: -144.000 (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: 354 Temperature: 1.050000 Total energy: -972.363554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.363554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.963554 (E_RNA) where: Base-Base interactions energy: -569.719 where: short stacking energy: -252.794 Base-Backbone interact. energy: -2.715 local terms energy: -259.530114 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -68.907 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -956.154377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.154377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.954377 (E_RNA) where: Base-Base interactions energy: -550.505 where: short stacking energy: -243.782 Base-Backbone interact. energy: -0.505 local terms energy: -262.944083 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -55.929 flat angles C4'-P-C4' energy: -61.471 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -67.760 Dist. restrs. and SS energy: -142.200 (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: 354 Temperature: 1.150000 Total energy: -906.615080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.615080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.615080 (E_RNA) where: Base-Base interactions energy: -525.763 where: short stacking energy: -222.765 Base-Backbone interact. energy: -0.565 local terms energy: -236.286743 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: -144.000 (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: 354 Temperature: 1.200000 Total energy: -887.600491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.600491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.200491 (E_RNA) where: Base-Base interactions energy: -520.747 where: short stacking energy: -227.348 Base-Backbone interact. energy: -0.501 local terms energy: -225.953016 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -56.121 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -63.206 Dist. restrs. and SS energy: -140.400 (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: 354 Temperature: 1.250000 Total energy: -839.418145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.418145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.218145 (E_RNA) where: Base-Base interactions energy: -474.712 where: short stacking energy: -198.234 Base-Backbone interact. energy: -1.537 local terms energy: -220.969026 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: -142.200 (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: 354 Temperature: 1.300000 Total energy: -856.816860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.816860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.016860 (E_RNA) where: Base-Base interactions energy: -498.790 where: short stacking energy: -206.602 Base-Backbone interact. energy: 0.509 local terms energy: -221.735445 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: -136.800 (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: 354 Temperature: 1.350000 Total energy: -785.196947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.196947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.796947 (E_RNA) where: Base-Base interactions energy: -436.453 where: short stacking energy: -173.458 Base-Backbone interact. energy: 2.334 local terms energy: -210.677891 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: -140.400 (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: -1109.959914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.959914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.559914 (E_RNA) where: Base-Base interactions energy: -661.499 where: short stacking energy: -293.846 Base-Backbone interact. energy: -1.192 local terms energy: -306.868990 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -66.117 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -84.801 Dist. restrs. and SS energy: -140.400 (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: 355 Temperature: 0.950000 Total energy: -1072.397679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.397679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.197679 (E_RNA) where: Base-Base interactions energy: -649.752 where: short stacking energy: -267.116 Base-Backbone interact. energy: -0.462 local terms energy: -279.983553 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -77.310 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1030.968426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.968426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.968426 (E_RNA) where: Base-Base interactions energy: -613.795 where: short stacking energy: -262.972 Base-Backbone interact. energy: -1.303 local terms energy: -271.869869 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -72.966 Dist. restrs. and SS energy: -144.000 (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: 355 Temperature: 1.050000 Total energy: -990.162760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.162760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.162760 (E_RNA) where: Base-Base interactions energy: -572.510 where: short stacking energy: -259.913 Base-Backbone interact. energy: -0.333 local terms energy: -273.320281 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -75.210 Dist. restrs. and SS energy: -144.000 (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: 355 Temperature: 1.100000 Total energy: -983.270810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.270810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.070810 (E_RNA) where: Base-Base interactions energy: -567.981 where: short stacking energy: -247.299 Base-Backbone interact. energy: -0.156 local terms energy: -272.933346 where: bonds (distance) C4'-P energy: -59.371 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -66.687 Dist. restrs. and SS energy: -142.200 (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: 355 Temperature: 1.150000 Total energy: -917.181708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.181708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.981708 (E_RNA) where: Base-Base interactions energy: -531.494 where: short stacking energy: -233.693 Base-Backbone interact. energy: -0.454 local terms energy: -252.034491 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -59.111 Dist. restrs. and SS energy: -133.200 (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: 355 Temperature: 1.200000 Total energy: -870.495233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.495233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.295233 (E_RNA) where: Base-Base interactions energy: -505.935 where: short stacking energy: -224.132 Base-Backbone interact. energy: -0.128 local terms energy: -222.232592 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: -142.200 (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: 355 Temperature: 1.250000 Total energy: -865.079268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.079268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.079268 (E_RNA) where: Base-Base interactions energy: -492.422 where: short stacking energy: -212.796 Base-Backbone interact. energy: -0.719 local terms energy: -227.938285 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: -144.000 (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: 355 Temperature: 1.300000 Total energy: -831.995580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.995580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.395580 (E_RNA) where: Base-Base interactions energy: -481.035 where: short stacking energy: -187.652 Base-Backbone interact. energy: 2.019 local terms energy: -214.379310 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: -138.600 (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: 355 Temperature: 1.350000 Total energy: -747.575112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.575112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.775112 (E_RNA) where: Base-Base interactions energy: -407.430 where: short stacking energy: -169.006 Base-Backbone interact. energy: 0.875 local terms energy: -204.220696 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: -136.800 (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: 356 Temperature: 0.900000 Total energy: -1099.631442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.631442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.431442 (E_RNA) where: Base-Base interactions energy: -660.685 where: short stacking energy: -285.237 Base-Backbone interact. energy: -1.733 local terms energy: -295.013912 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -81.301 Dist. restrs. and SS energy: -142.200 (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: 356 Temperature: 0.950000 Total energy: -1076.126330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.126330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.926330 (E_RNA) where: Base-Base interactions energy: -647.722 where: short stacking energy: -256.432 Base-Backbone interact. energy: -2.695 local terms energy: -283.509467 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -60.887 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -79.539 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1029.622243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.622243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.422243 (E_RNA) where: Base-Base interactions energy: -608.546 where: short stacking energy: -263.365 Base-Backbone interact. energy: 1.683 local terms energy: -280.559353 where: bonds (distance) C4'-P energy: -58.681 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -71.438 Dist. restrs. and SS energy: -142.200 (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: 356 Temperature: 1.050000 Total energy: -965.252496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.252496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.252496 (E_RNA) where: Base-Base interactions energy: -582.525 where: short stacking energy: -260.446 Base-Backbone interact. energy: 2.780 local terms energy: -241.507502 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: -144.000 (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: 356 Temperature: 1.100000 Total energy: -953.207435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.207435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.007435 (E_RNA) where: Base-Base interactions energy: -575.901 where: short stacking energy: -248.432 Base-Backbone interact. energy: 0.974 local terms energy: -236.079826 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -63.060 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -941.538411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.538411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.538411 (E_RNA) where: Base-Base interactions energy: -555.194 where: short stacking energy: -249.603 Base-Backbone interact. energy: 1.048 local terms energy: -243.392439 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -68.372 Dist. restrs. and SS energy: -144.000 (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: 356 Temperature: 1.200000 Total energy: -861.818815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.818815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.418815 (E_RNA) where: Base-Base interactions energy: -490.925 where: short stacking energy: -219.863 Base-Backbone interact. energy: -0.005 local terms energy: -230.488974 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -54.275 Dist. restrs. and SS energy: -140.400 (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: 356 Temperature: 1.250000 Total energy: -866.920694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.920694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.520694 (E_RNA) where: Base-Base interactions energy: -489.924 where: short stacking energy: -201.470 Base-Backbone interact. energy: -1.432 local terms energy: -235.164812 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: -140.400 (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: 356 Temperature: 1.300000 Total energy: -788.036165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.036165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.636165 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.825 local terms energy: -212.688780 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: -140.400 (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: 356 Temperature: 1.350000 Total energy: -782.367484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.367484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.167484 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.424 local terms energy: -200.161179 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: -142.200 (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: 357 Temperature: 0.900000 Total energy: -1094.591440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.591440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.591440 (E_RNA) where: Base-Base interactions energy: -654.028 where: short stacking energy: -271.822 Base-Backbone interact. energy: -2.941 local terms energy: -293.621738 where: bonds (distance) C4'-P energy: -58.857 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -56.549 flat angles P-C4'-P energy: -45.841 tors. eta vs tors. theta energy: -76.088 Dist. restrs. and SS energy: -144.000 (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: 357 Temperature: 0.950000 Total energy: -1077.385475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.385475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.385475 (E_RNA) where: Base-Base interactions energy: -646.344 where: short stacking energy: -267.591 Base-Backbone interact. energy: -1.428 local terms energy: -285.613567 where: bonds (distance) C4'-P energy: -52.381 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -80.303 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1028.130950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.130950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.930950 (E_RNA) where: Base-Base interactions energy: -611.166 where: short stacking energy: -260.226 Base-Backbone interact. energy: -0.781 local terms energy: -273.984245 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -58.575 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -69.402 Dist. restrs. and SS energy: -142.200 (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: 357 Temperature: 1.050000 Total energy: -989.876330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.876330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.676330 (E_RNA) where: Base-Base interactions energy: -581.716 where: short stacking energy: -262.106 Base-Backbone interact. energy: -2.376 local terms energy: -263.584018 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -65.467 Dist. restrs. and SS energy: -142.200 (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: 357 Temperature: 1.100000 Total energy: -949.777279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.777279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.177279 (E_RNA) where: Base-Base interactions energy: -567.491 where: short stacking energy: -245.980 Base-Backbone interact. energy: -2.291 local terms energy: -241.394412 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -60.507 Dist. restrs. and SS energy: -138.600 (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: 357 Temperature: 1.150000 Total energy: -879.070655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.070655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.670655 (E_RNA) where: Base-Base interactions energy: -492.603 where: short stacking energy: -223.913 Base-Backbone interact. energy: -3.315 local terms energy: -242.752721 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -55.883 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -871.094185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.094185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.894185 (E_RNA) where: Base-Base interactions energy: -503.677 where: short stacking energy: -210.364 Base-Backbone interact. energy: -0.569 local terms energy: -224.647598 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: -142.200 (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: 357 Temperature: 1.250000 Total energy: -841.743355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.743355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.143355 (E_RNA) where: Base-Base interactions energy: -474.808 where: short stacking energy: -202.652 Base-Backbone interact. energy: -1.659 local terms energy: -226.676312 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: -138.600 (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: 357 Temperature: 1.300000 Total energy: -772.405616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.405616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.205616 (E_RNA) where: Base-Base interactions energy: -445.307 where: short stacking energy: -181.467 Base-Backbone interact. energy: -0.909 local terms energy: -183.988912 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: -142.200 (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: 357 Temperature: 1.350000 Total energy: -781.688934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.688934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.888934 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -181.139 Base-Backbone interact. energy: -1.503 local terms energy: -213.052535 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: -127.800 (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: 358 Temperature: 0.900000 Total energy: -1105.556415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.556415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.356415 (E_RNA) where: Base-Base interactions energy: -660.736 where: short stacking energy: -281.331 Base-Backbone interact. energy: -1.056 local terms energy: -301.564856 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -65.232 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -88.285 Dist. restrs. and SS energy: -142.200 (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: 358 Temperature: 0.950000 Total energy: -1081.229294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.229294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.029294 (E_RNA) where: Base-Base interactions energy: -645.929 where: short stacking energy: -274.563 Base-Backbone interact. energy: -1.935 local terms energy: -291.165905 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -60.598 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -77.991 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1014.991323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.991323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.791323 (E_RNA) where: Base-Base interactions energy: -591.081 where: short stacking energy: -256.700 Base-Backbone interact. energy: -2.716 local terms energy: -278.993752 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: -142.200 (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: 358 Temperature: 1.050000 Total energy: -981.744776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.744776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.744776 (E_RNA) where: Base-Base interactions energy: -585.594 where: short stacking energy: -267.161 Base-Backbone interact. energy: -1.354 local terms energy: -250.796840 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -72.847 Dist. restrs. and SS energy: -144.000 (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: 358 Temperature: 1.100000 Total energy: -924.762922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.762922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.762922 (E_RNA) where: Base-Base interactions energy: -525.873 where: short stacking energy: -232.620 Base-Backbone interact. energy: -0.175 local terms energy: -254.714753 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: -144.000 (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: 358 Temperature: 1.150000 Total energy: -944.946633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.946633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.346633 (E_RNA) where: Base-Base interactions energy: -565.910 where: short stacking energy: -236.106 Base-Backbone interact. energy: -1.887 local terms energy: -238.549931 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -60.267 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -871.507121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.507121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.107121 (E_RNA) where: Base-Base interactions energy: -507.697 where: short stacking energy: -212.370 Base-Backbone interact. energy: -1.266 local terms energy: -222.143824 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: -140.400 (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: 358 Temperature: 1.250000 Total energy: -835.773181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.773181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.573181 (E_RNA) where: Base-Base interactions energy: -491.498 where: short stacking energy: -196.252 Base-Backbone interact. energy: -0.996 local terms energy: -201.079684 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: -142.200 (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: 358 Temperature: 1.300000 Total energy: -817.268241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.268241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.468241 (E_RNA) where: Base-Base interactions energy: -481.012 where: short stacking energy: -188.437 Base-Backbone interact. energy: -0.949 local terms energy: -198.507731 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: -136.800 (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: 358 Temperature: 1.350000 Total energy: -764.073882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.073882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.673882 (E_RNA) where: Base-Base interactions energy: -419.666 where: short stacking energy: -172.095 Base-Backbone interact. energy: -1.328 local terms energy: -202.680522 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: -140.400 (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: 359 Temperature: 0.900000 Total energy: -1099.292646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.292646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.092646 (E_RNA) where: Base-Base interactions energy: -669.852 where: short stacking energy: -292.159 Base-Backbone interact. energy: -0.583 local terms energy: -286.658330 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -57.648 flat angles C4'-P-C4' energy: -62.399 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -77.337 Dist. restrs. and SS energy: -142.200 (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: 359 Temperature: 0.950000 Total energy: -1075.698156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.698156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.498156 (E_RNA) where: Base-Base interactions energy: -643.677 where: short stacking energy: -271.128 Base-Backbone interact. energy: -3.261 local terms energy: -286.560524 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -44.797 tors. eta vs tors. theta energy: -76.462 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1002.959168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.959168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.759168 (E_RNA) where: Base-Base interactions energy: -599.387 where: short stacking energy: -258.771 Base-Backbone interact. energy: -3.200 local terms energy: -258.171652 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -61.197 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -69.819 Dist. restrs. and SS energy: -142.200 (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: 359 Temperature: 1.050000 Total energy: -976.898319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.898319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.898319 (E_RNA) where: Base-Base interactions energy: -567.685 where: short stacking energy: -248.250 Base-Backbone interact. energy: 3.590 local terms energy: -268.803600 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -61.953 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: -144.000 (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: 359 Temperature: 1.100000 Total energy: -950.430944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.430944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.030944 (E_RNA) where: Base-Base interactions energy: -555.088 where: short stacking energy: -234.820 Base-Backbone interact. energy: -1.683 local terms energy: -253.260556 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -66.103 Dist. restrs. and SS energy: -140.400 (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: 359 Temperature: 1.150000 Total energy: -930.167498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.167498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.767498 (E_RNA) where: Base-Base interactions energy: -540.851 where: short stacking energy: -235.138 Base-Backbone interact. energy: -1.004 local terms energy: -247.912668 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -65.285 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -887.543545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.543545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.343545 (E_RNA) where: Base-Base interactions energy: -522.092 where: short stacking energy: -231.264 Base-Backbone interact. energy: -2.255 local terms energy: -220.996062 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: -142.200 (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: 359 Temperature: 1.250000 Total energy: -827.814705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.814705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.614704 (E_RNA) where: Base-Base interactions energy: -469.160 where: short stacking energy: -200.777 Base-Backbone interact. energy: -1.607 local terms energy: -214.848664 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: -142.200 (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: 359 Temperature: 1.300000 Total energy: -852.866487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.866487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.866487 (E_RNA) where: Base-Base interactions energy: -481.060 where: short stacking energy: -201.484 Base-Backbone interact. energy: 1.522 local terms energy: -229.328392 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: -144.000 (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: 359 Temperature: 1.350000 Total energy: -765.511577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.511577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.511577 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.369 local terms energy: -182.694051 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: -144.000 (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: 360 Temperature: 0.900000 Total energy: -1114.413715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.413715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.413715 (E_RNA) where: Base-Base interactions energy: -673.541 where: short stacking energy: -287.216 Base-Backbone interact. energy: 0.864 local terms energy: -297.736492 where: bonds (distance) C4'-P energy: -59.973 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -63.697 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -80.966 Dist. restrs. and SS energy: -144.000 (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: 360 Temperature: 0.950000 Total energy: -1059.546475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.546475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.346475 (E_RNA) where: Base-Base interactions energy: -637.888 where: short stacking energy: -270.887 Base-Backbone interact. energy: -1.998 local terms energy: -277.460141 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -74.922 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1018.432461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.432461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.432461 (E_RNA) where: Base-Base interactions energy: -595.413 where: short stacking energy: -262.417 Base-Backbone interact. energy: -1.096 local terms energy: -277.923224 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -59.176 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -71.241 Dist. restrs. and SS energy: -144.000 (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: 360 Temperature: 1.050000 Total energy: -967.783235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.783235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.383235 (E_RNA) where: Base-Base interactions energy: -560.674 where: short stacking energy: -255.965 Base-Backbone interact. energy: -1.571 local terms energy: -265.138737 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -71.415 Dist. restrs. and SS energy: -140.400 (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: 360 Temperature: 1.100000 Total energy: -947.637036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.637036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.437036 (E_RNA) where: Base-Base interactions energy: -552.037 where: short stacking energy: -230.809 Base-Backbone interact. energy: -2.152 local terms energy: -251.247916 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -58.728 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -929.562166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.562166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.162166 (E_RNA) where: Base-Base interactions energy: -538.441 where: short stacking energy: -242.751 Base-Backbone interact. energy: -0.814 local terms energy: -249.907066 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -68.564 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -897.237164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.237164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.237164 (E_RNA) where: Base-Base interactions energy: -523.015 where: short stacking energy: -231.299 Base-Backbone interact. energy: -0.324 local terms energy: -229.897986 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: -144.000 (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: 360 Temperature: 1.250000 Total energy: -859.550179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.550179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.550179 (E_RNA) where: Base-Base interactions energy: -496.166 where: short stacking energy: -217.842 Base-Backbone interact. energy: -0.017 local terms energy: -228.367713 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -53.761 Dist. restrs. and SS energy: -135.000 (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: 360 Temperature: 1.300000 Total energy: -838.792566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.792566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.792566 (E_RNA) where: Base-Base interactions energy: -454.096 where: short stacking energy: -185.505 Base-Backbone interact. energy: 0.462 local terms energy: -241.158346 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: -144.000 (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: 360 Temperature: 1.350000 Total energy: -794.103171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.103171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.903171 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -178.233 Base-Backbone interact. energy: -0.547 local terms energy: -210.855344 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: -142.200 (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: 361 Temperature: 0.900000 Total energy: -1104.743225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.743225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.743225 (E_RNA) where: Base-Base interactions energy: -660.318 where: short stacking energy: -279.043 Base-Backbone interact. energy: 1.973 local terms energy: -302.398587 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -66.890 flat angles P-C4'-P energy: -50.285 tors. eta vs tors. theta energy: -83.060 Dist. restrs. and SS energy: -144.000 (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: 361 Temperature: 0.950000 Total energy: -1068.549609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.549609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.549609 (E_RNA) where: Base-Base interactions energy: -637.331 where: short stacking energy: -274.794 Base-Backbone interact. energy: -3.037 local terms energy: -284.181148 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -77.173 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1017.052709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.052709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.052709 (E_RNA) where: Base-Base interactions energy: -598.558 where: short stacking energy: -270.715 Base-Backbone interact. energy: -1.574 local terms energy: -272.919774 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -76.462 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -988.620804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.620804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.020804 (E_RNA) where: Base-Base interactions energy: -576.682 where: short stacking energy: -266.692 Base-Backbone interact. energy: -2.469 local terms energy: -270.870466 where: bonds (distance) C4'-P energy: -62.246 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -73.713 Dist. restrs. and SS energy: -138.600 (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: 361 Temperature: 1.100000 Total energy: -922.270351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.270351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.270351 (E_RNA) where: Base-Base interactions energy: -546.920 where: short stacking energy: -248.662 Base-Backbone interact. energy: 1.217 local terms energy: -232.567618 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -57.980 Dist. restrs. and SS energy: -144.000 (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: 361 Temperature: 1.150000 Total energy: -937.988864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.988864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.788864 (E_RNA) where: Base-Base interactions energy: -549.563 where: short stacking energy: -233.875 Base-Backbone interact. energy: 0.091 local terms energy: -246.316887 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -57.967 Dist. restrs. and SS energy: -142.200 (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: 361 Temperature: 1.200000 Total energy: -866.430910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.430910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.430910 (E_RNA) where: Base-Base interactions energy: -499.771 where: short stacking energy: -219.209 Base-Backbone interact. energy: 0.275 local terms energy: -222.934766 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: -144.000 (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: 361 Temperature: 1.250000 Total energy: -855.691444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.691444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.491444 (E_RNA) where: Base-Base interactions energy: -486.032 where: short stacking energy: -220.242 Base-Backbone interact. energy: -0.572 local terms energy: -226.887537 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: -142.200 (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: 361 Temperature: 1.300000 Total energy: -821.597203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.597203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.197203 (E_RNA) where: Base-Base interactions energy: -469.676 where: short stacking energy: -197.713 Base-Backbone interact. energy: 1.065 local terms energy: -212.586110 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: -140.400 (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: 361 Temperature: 1.350000 Total energy: -782.259038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.259038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.459038 (E_RNA) where: Base-Base interactions energy: -443.513 where: short stacking energy: -186.960 Base-Backbone interact. energy: -2.521 local terms energy: -199.425341 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: -136.800 (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: 362 Temperature: 0.900000 Total energy: -1107.964320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.964320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.564320 (E_RNA) where: Base-Base interactions energy: -670.472 where: short stacking energy: -286.600 Base-Backbone interact. energy: -2.621 local terms energy: -294.472126 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -47.805 tors. eta vs tors. theta energy: -82.606 Dist. restrs. and SS energy: -140.400 (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: 362 Temperature: 0.950000 Total energy: -1081.467418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.467418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.467418 (E_RNA) where: Base-Base interactions energy: -645.897 where: short stacking energy: -267.017 Base-Backbone interact. energy: -2.334 local terms energy: -289.236951 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -61.408 flat angles C4'-P-C4' energy: -62.902 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -74.254 Dist. restrs. and SS energy: -144.000 (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: 362 Temperature: 1.000000 Total energy: -1004.178569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.178569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.178569 (E_RNA) where: Base-Base interactions energy: -579.443 where: short stacking energy: -252.847 Base-Backbone interact. energy: -0.243 local terms energy: -280.492755 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -60.338 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -78.347 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -981.052146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.052146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.052146 (E_RNA) where: Base-Base interactions energy: -568.319 where: short stacking energy: -252.608 Base-Backbone interact. energy: 2.995 local terms energy: -271.728515 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -65.115 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -66.681 Dist. restrs. and SS energy: -144.000 (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: 362 Temperature: 1.100000 Total energy: -925.750345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.750345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.550345 (E_RNA) where: Base-Base interactions energy: -531.216 where: short stacking energy: -231.990 Base-Backbone interact. energy: 3.604 local terms energy: -255.937835 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -65.897 Dist. restrs. and SS energy: -142.200 (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: 362 Temperature: 1.150000 Total energy: -913.734936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.734936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.334936 (E_RNA) where: Base-Base interactions energy: -538.633 where: short stacking energy: -229.087 Base-Backbone interact. energy: -1.617 local terms energy: -233.085486 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: -140.400 (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: 362 Temperature: 1.200000 Total energy: -874.198478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.198478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.198478 (E_RNA) where: Base-Base interactions energy: -484.330 where: short stacking energy: -205.670 Base-Backbone interact. energy: -0.873 local terms energy: -244.994882 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: -144.000 (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: 362 Temperature: 1.250000 Total energy: -850.611303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.611303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.611303 (E_RNA) where: Base-Base interactions energy: -464.992 where: short stacking energy: -200.727 Base-Backbone interact. energy: -2.018 local terms energy: -239.600827 where: bonds (distance) C4'-P energy: -58.504 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -54.599 Dist. restrs. and SS energy: -144.000 (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: 362 Temperature: 1.300000 Total energy: -774.948668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.948668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.748668 (E_RNA) where: Base-Base interactions energy: -443.252 where: short stacking energy: -166.306 Base-Backbone interact. energy: -1.495 local terms energy: -188.001205 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: -142.200 (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: 362 Temperature: 1.350000 Total energy: -806.264552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.264552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.464552 (E_RNA) where: Base-Base interactions energy: -452.880 where: short stacking energy: -199.484 Base-Backbone interact. energy: 1.364 local terms energy: -217.948661 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: -136.800 (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: 363 Temperature: 0.900000 Total energy: -1108.564831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.564831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.564831 (E_RNA) where: Base-Base interactions energy: -668.803 where: short stacking energy: -281.381 Base-Backbone interact. energy: -2.107 local terms energy: -293.654317 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -87.968 Dist. restrs. and SS energy: -144.000 (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: 363 Temperature: 0.950000 Total energy: -1065.331742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.331742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.531742 (E_RNA) where: Base-Base interactions energy: -641.829 where: short stacking energy: -263.307 Base-Backbone interact. energy: -1.952 local terms energy: -284.750348 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -76.871 Dist. restrs. and SS energy: -136.800 (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: 363 Temperature: 1.000000 Total energy: -998.700033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.700033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.700033 (E_RNA) where: Base-Base interactions energy: -584.027 where: short stacking energy: -275.253 Base-Backbone interact. energy: -1.040 local terms energy: -269.633362 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -77.156 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1001.261096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.261096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.061096 (E_RNA) where: Base-Base interactions energy: -586.278 where: short stacking energy: -251.984 Base-Backbone interact. energy: 0.487 local terms energy: -273.270155 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -64.076 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: -142.200 (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: 363 Temperature: 1.100000 Total energy: -929.488780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.488780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.088780 (E_RNA) where: Base-Base interactions energy: -537.280 where: short stacking energy: -229.935 Base-Backbone interact. energy: 0.013 local terms energy: -251.822234 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -61.237 Dist. restrs. and SS energy: -140.400 (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: -855.043955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.043955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.843955 (E_RNA) where: Base-Base interactions energy: -488.958 where: short stacking energy: -203.306 Base-Backbone interact. energy: 0.968 local terms energy: -224.854139 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: -142.200 (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: 363 Temperature: 1.200000 Total energy: -880.150499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.150499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.550499 (E_RNA) where: Base-Base interactions energy: -503.058 where: short stacking energy: -205.558 Base-Backbone interact. energy: -0.657 local terms energy: -237.835443 where: bonds (distance) C4'-P energy: -54.146 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: -138.600 (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: 363 Temperature: 1.250000 Total energy: -854.934100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.934100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.734100 (E_RNA) where: Base-Base interactions energy: -490.322 where: short stacking energy: -205.086 Base-Backbone interact. energy: -0.684 local terms energy: -221.728332 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: -142.200 (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: 363 Temperature: 1.300000 Total energy: -820.362673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.362673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.962673 (E_RNA) where: Base-Base interactions energy: -460.702 where: short stacking energy: -194.373 Base-Backbone interact. energy: 3.942 local terms energy: -223.202948 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: -140.400 (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: 363 Temperature: 1.350000 Total energy: -799.618000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.618000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.618000 (E_RNA) where: Base-Base interactions energy: -460.619 where: short stacking energy: -208.442 Base-Backbone interact. energy: -0.710 local terms energy: -194.289395 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: -144.000 (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: 364 Temperature: 0.900000 Total energy: -1105.803274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.803274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.603274 (E_RNA) where: Base-Base interactions energy: -667.057 where: short stacking energy: -288.536 Base-Backbone interact. energy: -2.251 local terms energy: -294.295231 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -62.668 flat angles C4'-P-C4' energy: -65.752 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -76.739 Dist. restrs. and SS energy: -142.200 (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: 364 Temperature: 0.950000 Total energy: -1073.199324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.199324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.199324 (E_RNA) where: Base-Base interactions energy: -645.603 where: short stacking energy: -246.164 Base-Backbone interact. energy: -1.243 local terms energy: -282.353536 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -66.776 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -69.633 Dist. restrs. and SS energy: -144.000 (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: 364 Temperature: 1.000000 Total energy: -995.669989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.669989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.469989 (E_RNA) where: Base-Base interactions energy: -572.458 where: short stacking energy: -268.992 Base-Backbone interact. energy: 5.000 local terms energy: -286.011686 where: bonds (distance) C4'-P energy: -58.212 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -73.691 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1016.847307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.847307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.447307 (E_RNA) where: Base-Base interactions energy: -608.975 where: short stacking energy: -275.931 Base-Backbone interact. energy: -0.952 local terms energy: -266.520553 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -71.246 Dist. restrs. and SS energy: -140.400 (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: -862.531278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.531278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.331278 (E_RNA) where: Base-Base interactions energy: -481.383 where: short stacking energy: -204.429 Base-Backbone interact. energy: -1.850 local terms energy: -237.097510 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -912.143153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.143153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.943153 (E_RNA) where: Base-Base interactions energy: -523.731 where: short stacking energy: -219.501 Base-Backbone interact. energy: -1.324 local terms energy: -244.887786 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: -142.200 (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: 364 Temperature: 1.200000 Total energy: -902.354342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.354342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.354342 (E_RNA) where: Base-Base interactions energy: -540.990 where: short stacking energy: -232.495 Base-Backbone interact. energy: -0.405 local terms energy: -225.959743 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: -135.000 (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: 364 Temperature: 1.250000 Total energy: -849.925617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.925617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.725617 (E_RNA) where: Base-Base interactions energy: -490.206 where: short stacking energy: -190.826 Base-Backbone interact. energy: 0.603 local terms energy: -218.123204 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: -142.200 (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: 364 Temperature: 1.300000 Total energy: -779.186849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.186849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.586849 (E_RNA) where: Base-Base interactions energy: -439.568 where: short stacking energy: -179.325 Base-Backbone interact. energy: 0.065 local terms energy: -201.083774 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: -138.600 (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: 364 Temperature: 1.350000 Total energy: -781.318894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.318894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.918894 (E_RNA) where: Base-Base interactions energy: -440.646 where: short stacking energy: -181.699 Base-Backbone interact. energy: -1.385 local terms energy: -198.887874 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: -140.400 (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: 365 Temperature: 0.900000 Total energy: -1102.339240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.339240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.339240 (E_RNA) where: Base-Base interactions energy: -685.672 where: short stacking energy: -282.994 Base-Backbone interact. energy: -2.831 local terms energy: -269.836390 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -64.953 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -73.720 Dist. restrs. and SS energy: -144.000 (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: 365 Temperature: 0.950000 Total energy: -1084.135161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.135161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.935161 (E_RNA) where: Base-Base interactions energy: -673.234 where: short stacking energy: -276.506 Base-Backbone interact. energy: -1.927 local terms energy: -266.774211 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -80.278 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1016.105937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.105937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.105937 (E_RNA) where: Base-Base interactions energy: -600.609 where: short stacking energy: -269.418 Base-Backbone interact. energy: 0.450 local terms energy: -271.947358 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -79.540 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -986.845392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.845392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.445392 (E_RNA) where: Base-Base interactions energy: -577.446 where: short stacking energy: -248.050 Base-Backbone interact. energy: -0.207 local terms energy: -268.792931 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -48.039 tors. eta vs tors. theta energy: -68.979 Dist. restrs. and SS energy: -140.400 (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: 365 Temperature: 1.100000 Total energy: -887.260989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.260989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.860989 (E_RNA) where: Base-Base interactions energy: -502.976 where: short stacking energy: -216.087 Base-Backbone interact. energy: 0.674 local terms energy: -244.559390 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: -140.400 (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: 365 Temperature: 1.150000 Total energy: -918.004413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.004413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.004413 (E_RNA) where: Base-Base interactions energy: -526.005 where: short stacking energy: -227.807 Base-Backbone interact. energy: -0.908 local terms energy: -247.091458 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -57.666 Dist. restrs. and SS energy: -144.000 (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: 365 Temperature: 1.200000 Total energy: -884.399075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.399075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.199075 (E_RNA) where: Base-Base interactions energy: -497.069 where: short stacking energy: -218.552 Base-Backbone interact. energy: 0.441 local terms energy: -245.570151 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -58.915 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -864.690890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.690890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.490890 (E_RNA) where: Base-Base interactions energy: -490.831 where: short stacking energy: -202.388 Base-Backbone interact. energy: -0.835 local terms energy: -230.825006 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: -142.200 (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: 365 Temperature: 1.300000 Total energy: -771.852561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.852561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.652561 (E_RNA) where: Base-Base interactions energy: -407.509 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.775 local terms energy: -221.368681 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: -142.200 (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: 365 Temperature: 1.350000 Total energy: -822.116244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.116244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.116244 (E_RNA) where: Base-Base interactions energy: -480.864 where: short stacking energy: -201.069 Base-Backbone interact. energy: 1.076 local terms energy: -207.328691 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: -135.000 (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: 366 Temperature: 0.900000 Total energy: -1091.568608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.568608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.168608 (E_RNA) where: Base-Base interactions energy: -652.849 where: short stacking energy: -278.110 Base-Backbone interact. energy: -3.623 local terms energy: -294.696202 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -82.917 Dist. restrs. and SS energy: -140.400 (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: 366 Temperature: 0.950000 Total energy: -1074.245999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.245999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.045999 (E_RNA) where: Base-Base interactions energy: -659.180 where: short stacking energy: -284.409 Base-Backbone interact. energy: -1.893 local terms energy: -270.973036 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -61.698 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -77.373 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1009.317010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.317010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.317010 (E_RNA) where: Base-Base interactions energy: -586.222 where: short stacking energy: -253.306 Base-Backbone interact. energy: -1.151 local terms energy: -277.944598 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -70.051 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -994.403451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.403451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.803451 (E_RNA) where: Base-Base interactions energy: -575.073 where: short stacking energy: -269.928 Base-Backbone interact. energy: -0.567 local terms energy: -280.163511 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -58.711 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -73.138 Dist. restrs. and SS energy: -138.600 (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: 366 Temperature: 1.100000 Total energy: -972.881239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.881239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.481239 (E_RNA) where: Base-Base interactions energy: -570.398 where: short stacking energy: -251.245 Base-Backbone interact. energy: -1.580 local terms energy: -260.503005 where: bonds (distance) C4'-P energy: -57.816 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: -140.400 (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: 366 Temperature: 1.150000 Total energy: -907.732838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.732838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.732838 (E_RNA) where: Base-Base interactions energy: -526.542 where: short stacking energy: -226.267 Base-Backbone interact. energy: -0.612 local terms energy: -236.578895 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: -144.000 (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: 366 Temperature: 1.200000 Total energy: -902.788586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.788586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.788586 (E_RNA) where: Base-Base interactions energy: -529.963 where: short stacking energy: -215.109 Base-Backbone interact. energy: 0.585 local terms energy: -229.410897 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -43.004 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: -144.000 (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: 366 Temperature: 1.250000 Total energy: -834.465184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.465184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.065184 (E_RNA) where: Base-Base interactions energy: -472.583 where: short stacking energy: -204.430 Base-Backbone interact. energy: -0.837 local terms energy: -220.644570 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: -140.400 (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: 366 Temperature: 1.300000 Total energy: -817.645822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.645822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.045822 (E_RNA) where: Base-Base interactions energy: -483.644 where: short stacking energy: -202.299 Base-Backbone interact. energy: 3.669 local terms energy: -199.070212 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: -138.600 (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: 366 Temperature: 1.350000 Total energy: -772.559092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.559092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.559092 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.967 local terms energy: -206.457255 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: -144.000 (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: 367 Temperature: 0.900000 Total energy: -1113.847850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.847850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.247850 (E_RNA) where: Base-Base interactions energy: -677.068 where: short stacking energy: -286.119 Base-Backbone interact. energy: -3.453 local terms energy: -294.727095 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -67.588 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -81.196 Dist. restrs. and SS energy: -138.600 (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: 367 Temperature: 0.950000 Total energy: -1078.388201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.388201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.388201 (E_RNA) where: Base-Base interactions energy: -638.226 where: short stacking energy: -272.361 Base-Backbone interact. energy: -3.331 local terms energy: -292.831092 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -63.083 flat angles C4'-P-C4' energy: -64.212 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -77.223 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1016.126275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.126275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.126275 (E_RNA) where: Base-Base interactions energy: -577.431 where: short stacking energy: -253.737 Base-Backbone interact. energy: -1.194 local terms energy: -293.501054 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -65.391 flat angles C4'-P-C4' energy: -62.317 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -71.610 Dist. restrs. and SS energy: -144.000 (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: 367 Temperature: 1.050000 Total energy: -984.337293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.337293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.737293 (E_RNA) where: Base-Base interactions energy: -584.102 where: short stacking energy: -256.725 Base-Backbone interact. energy: -2.964 local terms energy: -258.672018 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -61.507 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -67.973 Dist. restrs. and SS energy: -138.600 (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: 367 Temperature: 1.100000 Total energy: -943.873468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.873468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.673468 (E_RNA) where: Base-Base interactions energy: -536.837 where: short stacking energy: -232.331 Base-Backbone interact. energy: -1.696 local terms energy: -263.141033 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -59.567 Dist. restrs. and SS energy: -142.200 (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: 367 Temperature: 1.150000 Total energy: -912.421957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.421957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.421957 (E_RNA) where: Base-Base interactions energy: -525.125 where: short stacking energy: -203.144 Base-Backbone interact. energy: -2.118 local terms energy: -241.178996 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: -144.000 (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: 367 Temperature: 1.200000 Total energy: -869.774602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.774602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.374602 (E_RNA) where: Base-Base interactions energy: -495.715 where: short stacking energy: -211.529 Base-Backbone interact. energy: -1.348 local terms energy: -232.311600 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -56.021 Dist. restrs. and SS energy: -140.400 (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: 367 Temperature: 1.250000 Total energy: -857.572590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.572590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.172590 (E_RNA) where: Base-Base interactions energy: -495.696 where: short stacking energy: -204.686 Base-Backbone interact. energy: -0.026 local terms energy: -221.450956 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: -140.400 (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: 367 Temperature: 1.300000 Total energy: -816.777897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.777897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.577897 (E_RNA) where: Base-Base interactions energy: -478.746 where: short stacking energy: -199.922 Base-Backbone interact. energy: 0.277 local terms energy: -196.109408 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: -142.200 (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: 367 Temperature: 1.350000 Total energy: -792.582692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.582692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.182692 (E_RNA) where: Base-Base interactions energy: -459.353 where: short stacking energy: -182.765 Base-Backbone interact. energy: -0.771 local terms energy: -192.058842 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: -140.400 (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: 368 Temperature: 0.900000 Total energy: -1121.655946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.655946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.655946 (E_RNA) where: Base-Base interactions energy: -664.534 where: short stacking energy: -273.394 Base-Backbone interact. energy: -3.891 local terms energy: -309.230443 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -65.625 flat angles P-C4'-P energy: -47.421 tors. eta vs tors. theta energy: -78.432 Dist. restrs. and SS energy: -144.000 (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: 368 Temperature: 0.950000 Total energy: -1087.356175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.356175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.156175 (E_RNA) where: Base-Base interactions energy: -663.398 where: short stacking energy: -272.666 Base-Backbone interact. energy: -3.086 local terms energy: -278.672576 where: bonds (distance) C4'-P energy: -61.292 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -75.265 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1003.735274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.735274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.735274 (E_RNA) where: Base-Base interactions energy: -581.201 where: short stacking energy: -260.696 Base-Backbone interact. energy: -3.108 local terms energy: -275.427045 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -60.731 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -71.536 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1004.454470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.454470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.454470 (E_RNA) where: Base-Base interactions energy: -592.548 where: short stacking energy: -256.931 Base-Backbone interact. energy: -0.661 local terms energy: -267.245442 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -59.308 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -70.732 Dist. restrs. and SS energy: -144.000 (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: 368 Temperature: 1.100000 Total energy: -946.872073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.872073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.872073 (E_RNA) where: Base-Base interactions energy: -563.505 where: short stacking energy: -223.737 Base-Backbone interact. energy: -0.503 local terms energy: -238.864253 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: -144.000 (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: 368 Temperature: 1.150000 Total energy: -944.089095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.089095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.689095 (E_RNA) where: Base-Base interactions energy: -559.640 where: short stacking energy: -260.373 Base-Backbone interact. energy: -0.162 local terms energy: -243.887302 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -65.505 Dist. restrs. and SS energy: -140.400 (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: 368 Temperature: 1.200000 Total energy: -896.033679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.033679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.033679 (E_RNA) where: Base-Base interactions energy: -515.780 where: short stacking energy: -222.217 Base-Backbone interact. energy: -0.573 local terms energy: -235.680807 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: -144.000 (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: 368 Temperature: 1.250000 Total energy: -828.084249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.084249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.884249 (E_RNA) where: Base-Base interactions energy: -471.295 where: short stacking energy: -191.464 Base-Backbone interact. energy: 0.692 local terms energy: -215.281440 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: -142.200 (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: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -819.478279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.478279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.478279 (E_RNA) where: Base-Base interactions energy: -486.752 where: short stacking energy: -194.102 Base-Backbone interact. energy: 2.628 local terms energy: -191.354499 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: -144.000 (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: 368 Temperature: 1.350000 Total energy: -753.685519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.685519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.885519 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.342 local terms energy: -190.676411 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: -136.800 (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: 369 Temperature: 0.900000 Total energy: -1102.076550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.076550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.876550 (E_RNA) where: Base-Base interactions energy: -653.579 where: short stacking energy: -271.258 Base-Backbone interact. energy: -2.767 local terms energy: -303.530966 where: bonds (distance) C4'-P energy: -55.580 bonds (distance) P-C4' energy: -61.765 flat angles C4'-P-C4' energy: -62.836 flat angles P-C4'-P energy: -45.989 tors. eta vs tors. theta energy: -77.361 Dist. restrs. and SS energy: -142.200 (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: 369 Temperature: 0.950000 Total energy: -1070.016189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.016189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.016189 (E_RNA) where: Base-Base interactions energy: -649.857 where: short stacking energy: -290.177 Base-Backbone interact. energy: -2.669 local terms energy: -273.490028 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -60.444 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -80.011 Dist. restrs. and SS energy: -144.000 (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: 369 Temperature: 1.000000 Total energy: -1023.995427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.995427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.595427 (E_RNA) where: Base-Base interactions energy: -601.856 where: short stacking energy: -281.641 Base-Backbone interact. energy: -0.006 local terms energy: -281.733816 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -62.663 flat angles P-C4'-P energy: -45.731 tors. eta vs tors. theta energy: -73.478 Dist. restrs. and SS energy: -140.400 (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: 369 Temperature: 1.050000 Total energy: -996.051177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.051177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.051177 (E_RNA) where: Base-Base interactions energy: -582.411 where: short stacking energy: -253.301 Base-Backbone interact. energy: -2.809 local terms energy: -266.831531 where: bonds (distance) C4'-P energy: -52.709 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -45.233 tors. eta vs tors. theta energy: -71.741 Dist. restrs. and SS energy: -144.000 (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: 369 Temperature: 1.100000 Total energy: -929.256864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.256864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.256864 (E_RNA) where: Base-Base interactions energy: -534.073 where: short stacking energy: -224.892 Base-Backbone interact. energy: -2.080 local terms energy: -249.103838 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -59.503 Dist. restrs. and SS energy: -144.000 (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: 369 Temperature: 1.150000 Total energy: -918.074127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.074127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.874127 (E_RNA) where: Base-Base interactions energy: -532.503 where: short stacking energy: -244.970 Base-Backbone interact. energy: -1.728 local terms energy: -241.643200 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -58.998 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -67.719 Dist. restrs. and SS energy: -142.200 (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: 369 Temperature: 1.200000 Total energy: -908.557355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.557355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.557355 (E_RNA) where: Base-Base interactions energy: -525.680 where: short stacking energy: -219.185 Base-Backbone interact. energy: -0.830 local terms energy: -238.047382 where: bonds (distance) C4'-P energy: -53.022 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: -144.000 (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: 369 Temperature: 1.250000 Total energy: -856.866243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.866243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.466243 (E_RNA) where: Base-Base interactions energy: -490.712 where: short stacking energy: -209.313 Base-Backbone interact. energy: 0.091 local terms energy: -225.845205 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: -140.400 (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: 369 Temperature: 1.300000 Total energy: -796.253143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.253143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.853143 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.535 local terms energy: -220.950149 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: -140.400 (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: 369 Temperature: 1.350000 Total energy: -798.478961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.478961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.878961 (E_RNA) where: Base-Base interactions energy: -445.746 where: short stacking energy: -178.220 Base-Backbone interact. energy: -0.510 local terms energy: -213.622641 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -60.182 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: -138.600 (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: 370 Temperature: 0.900000 Total energy: -1135.304597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.304597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.304597 (E_RNA) where: Base-Base interactions energy: -682.251 where: short stacking energy: -289.850 Base-Backbone interact. energy: -2.107 local terms energy: -306.946283 where: bonds (distance) C4'-P energy: -62.920 bonds (distance) P-C4' energy: -58.141 flat angles C4'-P-C4' energy: -63.718 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -79.247 Dist. restrs. and SS energy: -144.000 (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: 370 Temperature: 0.950000 Total energy: -1074.625627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.625627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.225627 (E_RNA) where: Base-Base interactions energy: -654.767 where: short stacking energy: -284.201 Base-Backbone interact. energy: -1.599 local terms energy: -277.859368 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -81.492 Dist. restrs. and SS energy: -140.400 (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: 370 Temperature: 1.000000 Total energy: -1005.064689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.064689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.464689 (E_RNA) where: Base-Base interactions energy: -605.605 where: short stacking energy: -275.506 Base-Backbone interact. energy: -1.831 local terms energy: -259.027916 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -58.777 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -67.748 Dist. restrs. and SS energy: -138.600 (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: 370 Temperature: 1.050000 Total energy: -985.187009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.187009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.987009 (E_RNA) where: Base-Base interactions energy: -576.091 where: short stacking energy: -246.909 Base-Backbone interact. energy: -1.346 local terms energy: -265.549630 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -73.319 Dist. restrs. and SS energy: -142.200 (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: 370 Temperature: 1.100000 Total energy: -950.996948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.996948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.996948 (E_RNA) where: Base-Base interactions energy: -548.063 where: short stacking energy: -249.554 Base-Backbone interact. energy: -0.803 local terms energy: -258.130786 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -59.114 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -941.121598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.121598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.521598 (E_RNA) where: Base-Base interactions energy: -547.254 where: short stacking energy: -231.325 Base-Backbone interact. energy: -1.127 local terms energy: -254.140128 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -62.447 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: -138.600 (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: 370 Temperature: 1.200000 Total energy: -885.035468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.035468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.635468 (E_RNA) where: Base-Base interactions energy: -505.959 where: short stacking energy: -223.502 Base-Backbone interact. energy: -0.391 local terms energy: -238.286136 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: -140.400 (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: 370 Temperature: 1.250000 Total energy: -859.375897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.375897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.375897 (E_RNA) where: Base-Base interactions energy: -483.110 where: short stacking energy: -206.332 Base-Backbone interact. energy: -2.478 local terms energy: -229.787921 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: -144.000 (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: 370 Temperature: 1.300000 Total energy: -808.973453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.973453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.973453 (E_RNA) where: Base-Base interactions energy: -469.592 where: short stacking energy: -186.187 Base-Backbone interact. energy: -0.461 local terms energy: -194.920080 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: -144.000 (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: 370 Temperature: 1.350000 Total energy: -790.951364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.951364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.751364 (E_RNA) where: Base-Base interactions energy: -446.883 where: short stacking energy: -190.583 Base-Backbone interact. energy: -0.830 local terms energy: -201.037972 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: -142.200 (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: 371 Temperature: 0.900000 Total energy: -1089.095795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.095795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.095795 (E_RNA) where: Base-Base interactions energy: -646.646 where: short stacking energy: -283.449 Base-Backbone interact. energy: -1.504 local terms energy: -296.945756 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -84.918 Dist. restrs. and SS energy: -144.000 (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: 371 Temperature: 0.950000 Total energy: -1075.068653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.068653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.068653 (E_RNA) where: Base-Base interactions energy: -633.821 where: short stacking energy: -278.945 Base-Backbone interact. energy: 0.895 local terms energy: -298.141967 where: bonds (distance) C4'-P energy: -60.125 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -84.544 Dist. restrs. and SS energy: -144.000 (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: 371 Temperature: 1.000000 Total energy: -1015.650275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.650275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.450275 (E_RNA) where: Base-Base interactions energy: -609.121 where: short stacking energy: -267.228 Base-Backbone interact. energy: -0.897 local terms energy: -263.431838 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -65.856 Dist. restrs. and SS energy: -142.200 (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: 371 Temperature: 1.050000 Total energy: -947.657789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.657789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.657789 (E_RNA) where: Base-Base interactions energy: -545.541 where: short stacking energy: -239.807 Base-Backbone interact. energy: -1.350 local terms energy: -256.766133 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -69.694 Dist. restrs. and SS energy: -144.000 (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: 371 Temperature: 1.100000 Total energy: -953.653943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.653943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.653943 (E_RNA) where: Base-Base interactions energy: -549.801 where: short stacking energy: -229.028 Base-Backbone interact. energy: -0.791 local terms energy: -259.062291 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -58.391 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -951.550074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.550074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.550074 (E_RNA) where: Base-Base interactions energy: -559.066 where: short stacking energy: -252.397 Base-Backbone interact. energy: 3.116 local terms energy: -251.600543 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: -144.000 (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: 371 Temperature: 1.200000 Total energy: -899.190692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.190692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.390692 (E_RNA) where: Base-Base interactions energy: -525.461 where: short stacking energy: -223.996 Base-Backbone interact. energy: -0.967 local terms energy: -235.962044 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: -136.800 (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: -803.286392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.286392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.686392 (E_RNA) where: Base-Base interactions energy: -461.298 where: short stacking energy: -200.770 Base-Backbone interact. energy: -1.475 local terms energy: -201.913366 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: -138.600 (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: 371 Temperature: 1.300000 Total energy: -820.202920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.202920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.002920 (E_RNA) where: Base-Base interactions energy: -461.300 where: short stacking energy: -192.842 Base-Backbone interact. energy: -0.575 local terms energy: -216.127867 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: -142.200 (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: 371 Temperature: 1.350000 Total energy: -734.392546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.392546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.392546 (E_RNA) where: Base-Base interactions energy: -403.495 where: short stacking energy: -153.020 Base-Backbone interact. energy: -0.447 local terms energy: -186.449908 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: -144.000 (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: 372 Temperature: 0.900000 Total energy: -1112.760833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.760833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.760833 (E_RNA) where: Base-Base interactions energy: -664.092 where: short stacking energy: -290.215 Base-Backbone interact. energy: -1.345 local terms energy: -303.324001 where: bonds (distance) C4'-P energy: -56.177 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -66.853 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -84.582 Dist. restrs. and SS energy: -144.000 (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: 372 Temperature: 0.950000 Total energy: -1058.895467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.895467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.895467 (E_RNA) where: Base-Base interactions energy: -636.812 where: short stacking energy: -268.179 Base-Backbone interact. energy: 1.871 local terms energy: -279.953802 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -61.397 flat angles P-C4'-P energy: -41.803 tors. eta vs tors. theta energy: -84.624 Dist. restrs. and SS energy: -144.000 (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: 372 Temperature: 1.000000 Total energy: -1007.280367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.280367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.080367 (E_RNA) where: Base-Base interactions energy: -596.092 where: short stacking energy: -259.311 Base-Backbone interact. energy: -1.721 local terms energy: -267.267255 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -69.405 Dist. restrs. and SS energy: -142.200 (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: 372 Temperature: 1.050000 Total energy: -960.505159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.505159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.505159 (E_RNA) where: Base-Base interactions energy: -561.544 where: short stacking energy: -245.187 Base-Backbone interact. energy: -0.905 local terms energy: -254.056222 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: -144.000 (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: 372 Temperature: 1.100000 Total energy: -989.835062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.835062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.235062 (E_RNA) where: Base-Base interactions energy: -594.176 where: short stacking energy: -258.572 Base-Backbone interact. energy: -0.861 local terms energy: -256.198743 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -66.367 Dist. restrs. and SS energy: -138.600 (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: 372 Temperature: 1.150000 Total energy: -921.337540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.337540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.337540 (E_RNA) where: Base-Base interactions energy: -540.376 where: short stacking energy: -229.341 Base-Backbone interact. energy: -1.236 local terms energy: -235.725651 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -56.155 Dist. restrs. and SS energy: -144.000 (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: 372 Temperature: 1.200000 Total energy: -887.654509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.654509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.654509 (E_RNA) where: Base-Base interactions energy: -505.032 where: short stacking energy: -213.872 Base-Backbone interact. energy: -1.598 local terms energy: -237.024104 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: -144.000 (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: 372 Temperature: 1.250000 Total energy: -802.126904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.126904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.126904 (E_RNA) where: Base-Base interactions energy: -449.106 where: short stacking energy: -166.604 Base-Backbone interact. energy: -1.059 local terms energy: -207.961679 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: -144.000 (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: 372 Temperature: 1.300000 Total energy: -836.464559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.464559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.664559 (E_RNA) where: Base-Base interactions energy: -476.709 where: short stacking energy: -199.753 Base-Backbone interact. energy: -2.699 local terms energy: -220.256909 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: -136.800 (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: 372 Temperature: 1.350000 Total energy: -742.740271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.740271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.340271 (E_RNA) where: Base-Base interactions energy: -420.202 where: short stacking energy: -153.766 Base-Backbone interact. energy: -2.191 local terms energy: -179.947687 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: -140.400 (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: 373 Temperature: 0.900000 Total energy: -1113.200516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.200516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.200516 (E_RNA) where: Base-Base interactions energy: -670.728 where: short stacking energy: -302.676 Base-Backbone interact. energy: -0.585 local terms energy: -297.887608 where: bonds (distance) C4'-P energy: -62.655 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -70.124 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -77.304 Dist. restrs. and SS energy: -144.000 (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: 373 Temperature: 0.950000 Total energy: -1071.985007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.985007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.985007 (E_RNA) where: Base-Base interactions energy: -640.667 where: short stacking energy: -279.931 Base-Backbone interact. energy: -3.840 local terms energy: -283.477957 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -43.745 tors. eta vs tors. theta energy: -70.434 Dist. restrs. and SS energy: -144.000 (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: 373 Temperature: 1.000000 Total energy: -999.984235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.984235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.584235 (E_RNA) where: Base-Base interactions energy: -577.083 where: short stacking energy: -255.766 Base-Backbone interact. energy: -2.122 local terms energy: -280.378871 where: bonds (distance) C4'-P energy: -59.079 bonds (distance) P-C4' energy: -62.585 flat angles C4'-P-C4' energy: -63.111 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -61.058 Dist. restrs. and SS energy: -140.400 (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: 373 Temperature: 1.050000 Total energy: -977.730236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.730236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.530236 (E_RNA) where: Base-Base interactions energy: -563.991 where: short stacking energy: -240.099 Base-Backbone interact. energy: -1.244 local terms energy: -270.294760 where: bonds (distance) C4'-P energy: -56.613 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -67.160 Dist. restrs. and SS energy: -142.200 (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: 373 Temperature: 1.100000 Total energy: -925.840624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.840624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.840624 (E_RNA) where: Base-Base interactions energy: -530.061 where: short stacking energy: -227.759 Base-Backbone interact. energy: -0.440 local terms energy: -251.339965 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -58.531 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: -144.000 (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: 373 Temperature: 1.150000 Total energy: -929.654410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.654410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.254410 (E_RNA) where: Base-Base interactions energy: -534.510 where: short stacking energy: -238.045 Base-Backbone interact. energy: -0.283 local terms energy: -254.461857 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -55.936 Dist. restrs. and SS energy: -140.400 (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: 373 Temperature: 1.200000 Total energy: -879.473354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.473354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.473354 (E_RNA) where: Base-Base interactions energy: -499.445 where: short stacking energy: -217.542 Base-Backbone interact. energy: 1.659 local terms energy: -237.687742 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -61.124 Dist. restrs. and SS energy: -144.000 (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: 373 Temperature: 1.250000 Total energy: -875.107657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.107657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.907657 (E_RNA) where: Base-Base interactions energy: -511.926 where: short stacking energy: -217.561 Base-Backbone interact. energy: 4.902 local terms energy: -225.884144 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: -142.200 (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: 373 Temperature: 1.300000 Total energy: -784.784865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.784865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.184865 (E_RNA) where: Base-Base interactions energy: -455.833 where: short stacking energy: -176.444 Base-Backbone interact. energy: -1.701 local terms energy: -188.651063 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: -138.600 (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: 373 Temperature: 1.350000 Total energy: -784.337077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.337077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.737077 (E_RNA) where: Base-Base interactions energy: -443.767 where: short stacking energy: -181.145 Base-Backbone interact. energy: -0.719 local terms energy: -201.251722 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: -138.600 (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: 374 Temperature: 0.900000 Total energy: -1092.694247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.694247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.694247 (E_RNA) where: Base-Base interactions energy: -654.665 where: short stacking energy: -273.244 Base-Backbone interact. energy: -2.925 local terms energy: -291.104266 where: bonds (distance) C4'-P energy: -56.593 bonds (distance) P-C4' energy: -58.605 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -80.176 Dist. restrs. and SS energy: -144.000 (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: 374 Temperature: 0.950000 Total energy: -1103.053103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.053103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.653103 (E_RNA) where: Base-Base interactions energy: -684.709 where: short stacking energy: -303.454 Base-Backbone interact. energy: -1.628 local terms energy: -276.316645 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -56.058 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -82.825 Dist. restrs. and SS energy: -140.400 (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: 374 Temperature: 1.000000 Total energy: -980.431858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.431858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.231858 (E_RNA) where: Base-Base interactions energy: -578.244 where: short stacking energy: -265.965 Base-Backbone interact. energy: 0.788 local terms energy: -260.775792 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -68.799 Dist. restrs. and SS energy: -142.200 (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: 374 Temperature: 1.050000 Total energy: -964.297947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.297947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.097947 (E_RNA) where: Base-Base interactions energy: -582.331 where: short stacking energy: -245.264 Base-Backbone interact. energy: 1.241 local terms energy: -241.007832 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -60.328 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -949.215823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.215823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.015823 (E_RNA) where: Base-Base interactions energy: -560.243 where: short stacking energy: -255.100 Base-Backbone interact. energy: -1.237 local terms energy: -245.535946 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: -142.200 (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: 374 Temperature: 1.150000 Total energy: -945.611634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.611634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.411634 (E_RNA) where: Base-Base interactions energy: -550.193 where: short stacking energy: -246.550 Base-Backbone interact. energy: -0.854 local terms energy: -252.364770 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -54.472 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -61.921 Dist. restrs. and SS energy: -142.200 (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: 374 Temperature: 1.200000 Total energy: -868.984440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.984440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.584440 (E_RNA) where: Base-Base interactions energy: -499.353 where: short stacking energy: -221.758 Base-Backbone interact. energy: -0.776 local terms energy: -228.455662 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: -140.400 (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: 374 Temperature: 1.250000 Total energy: -844.174966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.174966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.574966 (E_RNA) where: Base-Base interactions energy: -477.776 where: short stacking energy: -210.062 Base-Backbone interact. energy: -0.335 local terms energy: -227.464105 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: -138.600 (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: 374 Temperature: 1.300000 Total energy: -830.982684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.982684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.782684 (E_RNA) where: Base-Base interactions energy: -472.802 where: short stacking energy: -189.820 Base-Backbone interact. energy: -1.277 local terms energy: -214.703672 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: -142.200 (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: 374 Temperature: 1.350000 Total energy: -772.576502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.576502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.176502 (E_RNA) where: Base-Base interactions energy: -441.264 where: short stacking energy: -173.670 Base-Backbone interact. energy: -0.294 local terms energy: -190.619115 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: -140.400 (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: 375 Temperature: 0.900000 Total energy: -1101.584198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.584198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.584198 (E_RNA) where: Base-Base interactions energy: -650.081 where: short stacking energy: -269.503 Base-Backbone interact. energy: -3.814 local terms energy: -303.689277 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -56.964 flat angles C4'-P-C4' energy: -66.591 flat angles P-C4'-P energy: -46.284 tors. eta vs tors. theta energy: -81.891 Dist. restrs. and SS energy: -144.000 (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: 375 Temperature: 0.950000 Total energy: -1085.267087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.267087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.067087 (E_RNA) where: Base-Base interactions energy: -654.482 where: short stacking energy: -277.096 Base-Backbone interact. energy: -1.408 local terms energy: -287.177382 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -82.761 Dist. restrs. and SS energy: -142.200 (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: 375 Temperature: 1.000000 Total energy: -990.278518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.278518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.078518 (E_RNA) where: Base-Base interactions energy: -573.277 where: short stacking energy: -257.867 Base-Backbone interact. energy: -0.863 local terms energy: -273.938961 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -70.236 Dist. restrs. and SS energy: -142.200 (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: 375 Temperature: 1.050000 Total energy: -992.550237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.550237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.550237 (E_RNA) where: Base-Base interactions energy: -589.523 where: short stacking energy: -239.126 Base-Backbone interact. energy: -1.763 local terms energy: -257.264045 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -62.025 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -60.092 Dist. restrs. and SS energy: -144.000 (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: 375 Temperature: 1.100000 Total energy: -945.045433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.045433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.645433 (E_RNA) where: Base-Base interactions energy: -548.228 where: short stacking energy: -244.306 Base-Backbone interact. energy: -0.007 local terms energy: -265.410067 where: bonds (distance) C4'-P energy: -57.398 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: -131.400 (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: 375 Temperature: 1.150000 Total energy: -885.048000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.048000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.048000 (E_RNA) where: Base-Base interactions energy: -508.028 where: short stacking energy: -223.472 Base-Backbone interact. energy: -0.766 local terms energy: -232.254221 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: -144.000 (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: 375 Temperature: 1.200000 Total energy: -878.349927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.349927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.549927 (E_RNA) where: Base-Base interactions energy: -495.700 where: short stacking energy: -209.257 Base-Backbone interact. energy: 0.005 local terms energy: -245.854347 where: bonds (distance) C4'-P energy: -57.484 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -839.571316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.571316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.771316 (E_RNA) where: Base-Base interactions energy: -497.136 where: short stacking energy: -220.506 Base-Backbone interact. energy: 1.082 local terms energy: -206.716442 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: -136.800 (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: 375 Temperature: 1.300000 Total energy: -799.924782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.924782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.524782 (E_RNA) where: Base-Base interactions energy: -479.443 where: short stacking energy: -198.288 Base-Backbone interact. energy: -0.596 local terms energy: -179.485619 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: -140.400 (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: 375 Temperature: 1.350000 Total energy: -752.817656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.817656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.017656 (E_RNA) where: Base-Base interactions energy: -434.180 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.197 local terms energy: -181.641271 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: -136.800 (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: 376 Temperature: 0.900000 Total energy: -1112.824854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.824854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.824854 (E_RNA) where: Base-Base interactions energy: -662.340 where: short stacking energy: -295.782 Base-Backbone interact. energy: -3.364 local terms energy: -303.121227 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -84.897 Dist. restrs. and SS energy: -144.000 (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: 376 Temperature: 0.950000 Total energy: -1070.926583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.926583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.926583 (E_RNA) where: Base-Base interactions energy: -627.798 where: short stacking energy: -274.297 Base-Backbone interact. energy: -2.852 local terms energy: -296.276718 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -57.253 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -81.277 Dist. restrs. and SS energy: -144.000 (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: 376 Temperature: 1.000000 Total energy: -1023.620245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.620245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.620245 (E_RNA) where: Base-Base interactions energy: -612.955 where: short stacking energy: -258.345 Base-Backbone interact. energy: -0.973 local terms energy: -265.692074 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -58.294 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -62.328 Dist. restrs. and SS energy: -144.000 (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: 376 Temperature: 1.050000 Total energy: -972.158815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.158815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.158815 (E_RNA) where: Base-Base interactions energy: -569.132 where: short stacking energy: -264.027 Base-Backbone interact. energy: 0.102 local terms energy: -259.128820 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -71.424 Dist. restrs. and SS energy: -144.000 (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: 376 Temperature: 1.100000 Total energy: -930.682640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.682640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.682640 (E_RNA) where: Base-Base interactions energy: -541.599 where: short stacking energy: -221.823 Base-Backbone interact. energy: -0.099 local terms energy: -244.984641 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -64.383 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: -144.000 (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: 376 Temperature: 1.150000 Total energy: -915.721577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.721577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.521577 (E_RNA) where: Base-Base interactions energy: -522.668 where: short stacking energy: -247.080 Base-Backbone interact. energy: -1.015 local terms energy: -249.838993 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -63.655 Dist. restrs. and SS energy: -142.200 (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: 376 Temperature: 1.200000 Total energy: -888.683086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.683086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.483086 (E_RNA) where: Base-Base interactions energy: -524.037 where: short stacking energy: -220.622 Base-Backbone interact. energy: 2.100 local terms energy: -224.546082 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -53.552 Dist. restrs. and SS energy: -142.200 (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: 376 Temperature: 1.250000 Total energy: -866.841150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.841150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.641150 (E_RNA) where: Base-Base interactions energy: -505.937 where: short stacking energy: -205.696 Base-Backbone interact. energy: -1.659 local terms energy: -217.045081 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: -142.200 (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: 376 Temperature: 1.300000 Total energy: -801.587576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.587576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.187576 (E_RNA) where: Base-Base interactions energy: -483.941 where: short stacking energy: -201.877 Base-Backbone interact. energy: -0.772 local terms energy: -176.474514 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: -140.400 (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: 376 Temperature: 1.350000 Total energy: -752.970336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.970336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.370336 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -165.114 Base-Backbone interact. energy: 0.697 local terms energy: -198.921392 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: -138.600 (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: 377 Temperature: 0.900000 Total energy: -1110.260389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.260389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.260389 (E_RNA) where: Base-Base interactions energy: -659.386 where: short stacking energy: -282.010 Base-Backbone interact. energy: -2.794 local terms energy: -304.080032 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -69.082 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -83.452 Dist. restrs. and SS energy: -144.000 (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: -1050.393445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.393445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.993445 (E_RNA) where: Base-Base interactions energy: -621.238 where: short stacking energy: -277.138 Base-Backbone interact. energy: -1.144 local terms energy: -287.612097 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -41.677 tors. eta vs tors. theta energy: -76.041 Dist. restrs. and SS energy: -140.400 (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: 377 Temperature: 1.000000 Total energy: -1034.778298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.778298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.778298 (E_RNA) where: Base-Base interactions energy: -629.254 where: short stacking energy: -276.194 Base-Backbone interact. energy: -0.362 local terms energy: -261.161665 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -62.749 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -67.208 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -971.222717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.222717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.222717 (E_RNA) where: Base-Base interactions energy: -572.023 where: short stacking energy: -253.303 Base-Backbone interact. energy: -1.134 local terms energy: -254.066236 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -66.585 Dist. restrs. and SS energy: -144.000 (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: 377 Temperature: 1.100000 Total energy: -951.273915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.273915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.273915 (E_RNA) where: Base-Base interactions energy: -549.907 where: short stacking energy: -249.428 Base-Backbone interact. energy: -2.443 local terms energy: -263.923205 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -65.622 Dist. restrs. and SS energy: -135.000 (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: 377 Temperature: 1.150000 Total energy: -894.121283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.121283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.921283 (E_RNA) where: Base-Base interactions energy: -526.744 where: short stacking energy: -218.676 Base-Backbone interact. energy: 1.188 local terms energy: -226.365532 where: bonds (distance) C4'-P energy: -55.722 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: -142.200 (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: 377 Temperature: 1.200000 Total energy: -922.663315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.663315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.663315 (E_RNA) where: Base-Base interactions energy: -536.798 where: short stacking energy: -229.372 Base-Backbone interact. energy: -2.098 local terms energy: -248.767091 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -60.602 Dist. restrs. and SS energy: -135.000 (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: 377 Temperature: 1.250000 Total energy: -827.874825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.874825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.674825 (E_RNA) where: Base-Base interactions energy: -480.558 where: short stacking energy: -204.665 Base-Backbone interact. energy: -1.208 local terms energy: -203.908491 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: -142.200 (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: 377 Temperature: 1.300000 Total energy: -798.367671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.367671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.967671 (E_RNA) where: Base-Base interactions energy: -464.614 where: short stacking energy: -196.717 Base-Backbone interact. energy: -1.654 local terms energy: -209.699946 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -48.312 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: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -772.281579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.281579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.481579 (E_RNA) where: Base-Base interactions energy: -448.047 where: short stacking energy: -186.826 Base-Backbone interact. energy: 2.175 local terms energy: -189.608895 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: -136.800 (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: 378 Temperature: 0.900000 Total energy: -1105.513773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.513773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.513773 (E_RNA) where: Base-Base interactions energy: -667.106 where: short stacking energy: -287.022 Base-Backbone interact. energy: -2.550 local terms energy: -291.857839 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -68.108 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -79.178 Dist. restrs. and SS energy: -144.000 (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: 378 Temperature: 0.950000 Total energy: -1043.028751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.028751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.028751 (E_RNA) where: Base-Base interactions energy: -605.102 where: short stacking energy: -262.106 Base-Backbone interact. energy: 0.971 local terms energy: -294.897672 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -67.443 flat angles C4'-P-C4' energy: -60.488 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -75.541 Dist. restrs. and SS energy: -144.000 (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: 378 Temperature: 1.000000 Total energy: -985.186179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.186179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.186179 (E_RNA) where: Base-Base interactions energy: -582.781 where: short stacking energy: -252.795 Base-Backbone interact. energy: 1.372 local terms energy: -259.777384 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -49.058 tors. eta vs tors. theta energy: -60.587 Dist. restrs. and SS energy: -144.000 (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: 378 Temperature: 1.050000 Total energy: -998.341028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.341028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.141028 (E_RNA) where: Base-Base interactions energy: -618.409 where: short stacking energy: -260.088 Base-Backbone interact. energy: -1.103 local terms energy: -236.629806 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: -142.200 (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: 378 Temperature: 1.100000 Total energy: -919.524624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.524624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.324624 (E_RNA) where: Base-Base interactions energy: -542.015 where: short stacking energy: -229.707 Base-Backbone interact. energy: -1.523 local terms energy: -233.787041 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: -142.200 (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: 378 Temperature: 1.150000 Total energy: -926.646553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.646553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.846553 (E_RNA) where: Base-Base interactions energy: -554.419 where: short stacking energy: -231.542 Base-Backbone interact. energy: -0.677 local terms energy: -234.750280 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -54.975 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -58.431 Dist. restrs. and SS energy: -136.800 (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: -912.589259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.589259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.389259 (E_RNA) where: Base-Base interactions energy: -522.797 where: short stacking energy: -219.892 Base-Backbone interact. energy: -3.157 local terms energy: -244.435556 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -60.790 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -59.668 Dist. restrs. and SS energy: -142.200 (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: 378 Temperature: 1.250000 Total energy: -826.755210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.755210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.955210 (E_RNA) where: Base-Base interactions energy: -469.189 where: short stacking energy: -200.576 Base-Backbone interact. energy: -1.030 local terms energy: -219.736127 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: -136.800 (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: 378 Temperature: 1.300000 Total energy: -807.636671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.636671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.036671 (E_RNA) where: Base-Base interactions energy: -454.402 where: short stacking energy: -178.289 Base-Backbone interact. energy: 0.096 local terms energy: -214.730359 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: -138.600 (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: 378 Temperature: 1.350000 Total energy: -764.569563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.569563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.769563 (E_RNA) where: Base-Base interactions energy: -456.105 where: short stacking energy: -183.674 Base-Backbone interact. energy: -0.520 local terms energy: -180.144202 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: -127.800 (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: 379 Temperature: 0.900000 Total energy: -1114.338179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.338179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.938179 (E_RNA) where: Base-Base interactions energy: -667.596 where: short stacking energy: -292.198 Base-Backbone interact. energy: -2.745 local terms energy: -303.596350 where: bonds (distance) C4'-P energy: -57.534 bonds (distance) P-C4' energy: -57.834 flat angles C4'-P-C4' energy: -64.550 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -82.188 Dist. restrs. and SS energy: -140.400 (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: 379 Temperature: 0.950000 Total energy: -1031.194929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.194929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.194929 (E_RNA) where: Base-Base interactions energy: -615.790 where: short stacking energy: -271.278 Base-Backbone interact. energy: -1.946 local terms energy: -269.458767 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -55.193 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -73.568 Dist. restrs. and SS energy: -144.000 (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: 379 Temperature: 1.000000 Total energy: -1002.968605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.968605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.968605 (E_RNA) where: Base-Base interactions energy: -590.086 where: short stacking energy: -266.214 Base-Backbone interact. energy: -2.095 local terms energy: -266.787168 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -69.108 Dist. restrs. and SS energy: -144.000 (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: 379 Temperature: 1.050000 Total energy: -1019.735922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.735922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.335922 (E_RNA) where: Base-Base interactions energy: -618.444 where: short stacking energy: -257.948 Base-Backbone interact. energy: -1.884 local terms energy: -259.008056 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -925.799827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.799827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.399827 (E_RNA) where: Base-Base interactions energy: -537.692 where: short stacking energy: -237.531 Base-Backbone interact. energy: -0.407 local terms energy: -247.301205 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -70.826 Dist. restrs. and SS energy: -140.400 (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: 379 Temperature: 1.150000 Total energy: -901.570565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.570565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.370565 (E_RNA) where: Base-Base interactions energy: -523.937 where: short stacking energy: -227.282 Base-Backbone interact. energy: -0.043 local terms energy: -235.390894 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: -142.200 (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: 379 Temperature: 1.200000 Total energy: -896.534901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.534901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.134901 (E_RNA) where: Base-Base interactions energy: -513.801 where: short stacking energy: -215.604 Base-Backbone interact. energy: -0.360 local terms energy: -241.974060 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -58.341 Dist. restrs. and SS energy: -140.400 (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: 379 Temperature: 1.250000 Total energy: -818.086641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.086641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.886641 (E_RNA) where: Base-Base interactions energy: -460.678 where: short stacking energy: -191.039 Base-Backbone interact. energy: -1.675 local terms energy: -213.533086 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: -142.200 (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: 379 Temperature: 1.300000 Total energy: -793.523240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.523240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.123240 (E_RNA) where: Base-Base interactions energy: -453.538 where: short stacking energy: -178.636 Base-Backbone interact. energy: 2.547 local terms energy: -202.132597 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: -140.400 (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: 379 Temperature: 1.350000 Total energy: -761.992332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.992332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.592332 (E_RNA) where: Base-Base interactions energy: -446.749 where: short stacking energy: -180.490 Base-Backbone interact. energy: 2.922 local terms energy: -186.765731 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: -131.400 (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: 380 Temperature: 0.900000 Total energy: -1069.098344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.098344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.098344 (E_RNA) where: Base-Base interactions energy: -627.099 where: short stacking energy: -293.012 Base-Backbone interact. energy: -2.763 local terms energy: -295.236617 where: bonds (distance) C4'-P energy: -55.662 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -60.992 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -82.754 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1077.574333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.574333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.574333 (E_RNA) where: Base-Base interactions energy: -639.847 where: short stacking energy: -276.218 Base-Backbone interact. energy: -1.517 local terms energy: -292.210271 where: bonds (distance) C4'-P energy: -59.617 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -82.264 Dist. restrs. and SS energy: -144.000 (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: 380 Temperature: 1.000000 Total energy: -1040.392748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.392748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.392748 (E_RNA) where: Base-Base interactions energy: -631.730 where: short stacking energy: -272.311 Base-Backbone interact. energy: -0.820 local terms energy: -263.841930 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -72.302 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -982.265137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.265137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.065137 (E_RNA) where: Base-Base interactions energy: -571.058 where: short stacking energy: -266.871 Base-Backbone interact. energy: -1.741 local terms energy: -267.265558 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -59.407 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -77.122 Dist. restrs. and SS energy: -142.200 (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: 380 Temperature: 1.100000 Total energy: -930.256288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.256288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.056288 (E_RNA) where: Base-Base interactions energy: -539.657 where: short stacking energy: -221.113 Base-Backbone interact. energy: -0.828 local terms energy: -247.571455 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -66.747 Dist. restrs. and SS energy: -142.200 (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: 380 Temperature: 1.150000 Total energy: -932.769632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.769632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.369632 (E_RNA) where: Base-Base interactions energy: -553.626 where: short stacking energy: -240.688 Base-Backbone interact. energy: 0.374 local terms energy: -239.117755 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -60.000 Dist. restrs. and SS energy: -140.400 (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: 380 Temperature: 1.200000 Total energy: -876.916730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.916730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.516730 (E_RNA) where: Base-Base interactions energy: -502.939 where: short stacking energy: -217.505 Base-Backbone interact. energy: -1.111 local terms energy: -232.466697 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -54.145 Dist. restrs. and SS energy: -140.400 (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: 380 Temperature: 1.250000 Total energy: -828.083835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.083835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.083835 (E_RNA) where: Base-Base interactions energy: -476.447 where: short stacking energy: -176.623 Base-Backbone interact. energy: -1.041 local terms energy: -206.596349 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: -144.000 (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: 380 Temperature: 1.300000 Total energy: -788.123930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.123930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.923930 (E_RNA) where: Base-Base interactions energy: -459.653 where: short stacking energy: -177.974 Base-Backbone interact. energy: -0.518 local terms energy: -194.753249 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: -133.200 (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: 380 Temperature: 1.350000 Total energy: -772.448341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.448341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.448341 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -171.279 Base-Backbone interact. energy: 5.078 local terms energy: -193.274360 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: -144.000 (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: 381 Temperature: 0.900000 Total energy: -1088.996672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.996672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.796672 (E_RNA) where: Base-Base interactions energy: -634.377 where: short stacking energy: -281.822 Base-Backbone interact. energy: -2.388 local terms energy: -310.032213 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -79.896 Dist. restrs. and SS energy: -142.200 (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: 381 Temperature: 0.950000 Total energy: -1077.923245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.923245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.923245 (E_RNA) where: Base-Base interactions energy: -658.066 where: short stacking energy: -273.916 Base-Backbone interact. energy: 4.472 local terms energy: -280.329502 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -82.885 Dist. restrs. and SS energy: -144.000 (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: 381 Temperature: 1.000000 Total energy: -1065.661143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.661143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.261143 (E_RNA) where: Base-Base interactions energy: -642.822 where: short stacking energy: -273.875 Base-Backbone interact. energy: -1.251 local terms energy: -281.188341 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -61.600 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -72.661 Dist. restrs. and SS energy: -140.400 (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: 381 Temperature: 1.050000 Total energy: -962.527436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.527436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.527436 (E_RNA) where: Base-Base interactions energy: -572.582 where: short stacking energy: -256.775 Base-Backbone interact. energy: -1.984 local terms energy: -243.961355 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: -144.000 (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: 381 Temperature: 1.100000 Total energy: -961.416668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.416668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.416668 (E_RNA) where: Base-Base interactions energy: -557.662 where: short stacking energy: -247.679 Base-Backbone interact. energy: -1.185 local terms energy: -258.570495 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -68.756 Dist. restrs. and SS energy: -144.000 (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: 381 Temperature: 1.150000 Total energy: -910.957486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.957486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.757486 (E_RNA) where: Base-Base interactions energy: -525.017 where: short stacking energy: -218.221 Base-Backbone interact. energy: -1.860 local terms energy: -241.880355 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -43.780 tors. eta vs tors. theta energy: -57.950 Dist. restrs. and SS energy: -142.200 (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: 381 Temperature: 1.200000 Total energy: -870.578866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.578866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.178866 (E_RNA) where: Base-Base interactions energy: -505.916 where: short stacking energy: -203.426 Base-Backbone interact. energy: -1.888 local terms energy: -222.375769 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: -140.400 (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: 381 Temperature: 1.250000 Total energy: -779.100255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.100255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.500255 (E_RNA) where: Base-Base interactions energy: -449.025 where: short stacking energy: -190.056 Base-Backbone interact. energy: 3.397 local terms energy: -203.871884 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: -129.600 (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: 381 Temperature: 1.300000 Total energy: -839.507869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.507869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.307869 (E_RNA) where: Base-Base interactions energy: -472.351 where: short stacking energy: -200.542 Base-Backbone interact. energy: -0.434 local terms energy: -224.522478 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: -142.200 (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: 381 Temperature: 1.350000 Total energy: -794.910098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.910098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.710098 (E_RNA) where: Base-Base interactions energy: -453.655 where: short stacking energy: -193.836 Base-Backbone interact. energy: 0.530 local terms energy: -199.584590 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: -142.200 (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: 382 Temperature: 0.900000 Total energy: -1117.651720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.651720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.651720 (E_RNA) where: Base-Base interactions energy: -675.196 where: short stacking energy: -278.393 Base-Backbone interact. energy: -2.454 local terms energy: -296.001404 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -60.583 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -79.451 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1078.293213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.293213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.093213 (E_RNA) where: Base-Base interactions energy: -656.576 where: short stacking energy: -287.312 Base-Backbone interact. energy: -2.518 local terms energy: -276.999274 where: bonds (distance) C4'-P energy: -58.249 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -84.244 Dist. restrs. and SS energy: -142.200 (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: 382 Temperature: 1.000000 Total energy: -992.852345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.852345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.652345 (E_RNA) where: Base-Base interactions energy: -574.191 where: short stacking energy: -267.944 Base-Backbone interact. energy: 0.163 local terms energy: -276.624732 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -75.409 Dist. restrs. and SS energy: -142.200 (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: 382 Temperature: 1.050000 Total energy: -1016.041080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.041080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.841080 (E_RNA) where: Base-Base interactions energy: -598.851 where: short stacking energy: -250.346 Base-Backbone interact. energy: -2.965 local terms energy: -272.025455 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -72.885 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -930.098780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.098780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.698780 (E_RNA) where: Base-Base interactions energy: -553.618 where: short stacking energy: -235.730 Base-Backbone interact. energy: 0.473 local terms energy: -236.553895 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -56.790 Dist. restrs. and SS energy: -140.400 (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: 382 Temperature: 1.150000 Total energy: -920.516871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.516871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.316871 (E_RNA) where: Base-Base interactions energy: -554.006 where: short stacking energy: -252.073 Base-Backbone interact. energy: -1.350 local terms energy: -222.961007 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -62.981 Dist. restrs. and SS energy: -142.200 (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: 382 Temperature: 1.200000 Total energy: -898.628319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.628319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.028319 (E_RNA) where: Base-Base interactions energy: -510.255 where: short stacking energy: -220.971 Base-Backbone interact. energy: 0.418 local terms energy: -250.190941 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -70.376 Dist. restrs. and SS energy: -138.600 (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: 382 Temperature: 1.250000 Total energy: -778.048786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.048786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.448786 (E_RNA) where: Base-Base interactions energy: -433.210 where: short stacking energy: -166.258 Base-Backbone interact. energy: 1.433 local terms energy: -207.671832 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: -138.600 (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: 382 Temperature: 1.300000 Total energy: -834.175362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.175362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.775362 (E_RNA) where: Base-Base interactions energy: -477.830 where: short stacking energy: -203.868 Base-Backbone interact. energy: 1.259 local terms energy: -217.204358 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: -140.400 (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: 382 Temperature: 1.350000 Total energy: -841.559074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.559074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.359074 (E_RNA) where: Base-Base interactions energy: -479.110 where: short stacking energy: -186.381 Base-Backbone interact. energy: -0.255 local terms energy: -219.994026 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: -142.200 (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: 383 Temperature: 0.900000 Total energy: -1128.017401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.017401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.817401 (E_RNA) where: Base-Base interactions energy: -683.290 where: short stacking energy: -280.269 Base-Backbone interact. energy: -2.151 local terms energy: -300.376103 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -67.379 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -81.647 Dist. restrs. and SS energy: -142.200 (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: 383 Temperature: 0.950000 Total energy: -1086.722504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.722504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.722504 (E_RNA) where: Base-Base interactions energy: -667.748 where: short stacking energy: -277.629 Base-Backbone interact. energy: -1.626 local terms energy: -273.348792 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -75.715 Dist. restrs. and SS energy: -144.000 (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: 383 Temperature: 1.000000 Total energy: -998.399511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.399511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.999511 (E_RNA) where: Base-Base interactions energy: -595.107 where: short stacking energy: -265.730 Base-Backbone interact. energy: -0.431 local terms energy: -262.461581 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -60.198 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -69.180 Dist. restrs. and SS energy: -140.400 (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: 383 Temperature: 1.050000 Total energy: -1017.705104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.705104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.505104 (E_RNA) where: Base-Base interactions energy: -602.260 where: short stacking energy: -250.924 Base-Backbone interact. energy: 2.361 local terms energy: -275.606475 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -65.864 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -66.522 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -949.370745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.370745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.170745 (E_RNA) where: Base-Base interactions energy: -555.154 where: short stacking energy: -237.077 Base-Backbone interact. energy: -0.633 local terms energy: -251.384394 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -55.516 Dist. restrs. and SS energy: -142.200 (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: 383 Temperature: 1.150000 Total energy: -908.885402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.885402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.885402 (E_RNA) where: Base-Base interactions energy: -533.364 where: short stacking energy: -231.854 Base-Backbone interact. energy: 1.733 local terms energy: -233.254958 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: -144.000 (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: 383 Temperature: 1.200000 Total energy: -882.765389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.765389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.365389 (E_RNA) where: Base-Base interactions energy: -503.391 where: short stacking energy: -214.050 Base-Backbone interact. energy: -1.092 local terms energy: -237.882997 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -57.155 Dist. restrs. and SS energy: -140.400 (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: 383 Temperature: 1.250000 Total energy: -803.820023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.820023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.220023 (E_RNA) where: Base-Base interactions energy: -477.363 where: short stacking energy: -186.444 Base-Backbone interact. energy: 0.664 local terms energy: -197.521350 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: -129.600 (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: 383 Temperature: 1.300000 Total energy: -766.287491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.287491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.687491 (E_RNA) where: Base-Base interactions energy: -425.740 where: short stacking energy: -170.562 Base-Backbone interact. energy: -2.308 local terms energy: -208.639356 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: -129.600 (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: 383 Temperature: 1.350000 Total energy: -785.631983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.631983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.231983 (E_RNA) where: Base-Base interactions energy: -471.984 where: short stacking energy: -199.518 Base-Backbone interact. energy: 4.122 local terms energy: -177.370448 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: -140.400 (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: 384 Temperature: 0.900000 Total energy: -1120.699197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.699197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.699197 (E_RNA) where: Base-Base interactions energy: -668.628 where: short stacking energy: -298.466 Base-Backbone interact. energy: -3.031 local terms energy: -305.039928 where: bonds (distance) C4'-P energy: -58.711 bonds (distance) P-C4' energy: -63.161 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -84.948 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1074.537327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.537327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.937327 (E_RNA) where: Base-Base interactions energy: -645.527 where: short stacking energy: -258.553 Base-Backbone interact. energy: -1.113 local terms energy: -289.296596 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -61.064 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -82.582 Dist. restrs. and SS energy: -138.600 (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: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1033.462376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.462376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.262376 (E_RNA) where: Base-Base interactions energy: -609.886 where: short stacking energy: -265.633 Base-Backbone interact. energy: -2.687 local terms energy: -278.689811 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -66.635 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -70.122 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -999.034323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.034323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.034323 (E_RNA) where: Base-Base interactions energy: -599.851 where: short stacking energy: -259.968 Base-Backbone interact. energy: -0.574 local terms energy: -254.609079 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -65.331 Dist. restrs. and SS energy: -144.000 (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: 384 Temperature: 1.100000 Total energy: -953.615479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.615479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.615479 (E_RNA) where: Base-Base interactions energy: -558.019 where: short stacking energy: -246.191 Base-Backbone interact. energy: 0.528 local terms energy: -261.124387 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: -135.000 (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: 384 Temperature: 1.150000 Total energy: -916.683581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.683581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.483581 (E_RNA) where: Base-Base interactions energy: -531.442 where: short stacking energy: -221.195 Base-Backbone interact. energy: 0.161 local terms energy: -243.202612 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -57.966 Dist. restrs. and SS energy: -142.200 (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: 384 Temperature: 1.200000 Total energy: -845.868389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.868389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.468389 (E_RNA) where: Base-Base interactions energy: -498.168 where: short stacking energy: -214.678 Base-Backbone interact. energy: -0.873 local terms energy: -206.427497 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: -140.400 (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: 384 Temperature: 1.250000 Total energy: -749.307901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.307901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.507901 (E_RNA) where: Base-Base interactions energy: -448.091 where: short stacking energy: -166.224 Base-Backbone interact. energy: 3.863 local terms energy: -177.280067 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: -127.800 (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: 384 Temperature: 1.300000 Total energy: -814.046785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.046785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.046785 (E_RNA) where: Base-Base interactions energy: -448.348 where: short stacking energy: -196.800 Base-Backbone interact. energy: -0.721 local terms energy: -220.977698 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: -144.000 (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: 384 Temperature: 1.350000 Total energy: -776.244880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.244880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.644880 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -186.197 Base-Backbone interact. energy: 0.541 local terms energy: -213.781321 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: -129.600 (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: 385 Temperature: 0.900000 Total energy: -1123.597357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.597357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.597357 (E_RNA) where: Base-Base interactions energy: -664.474 where: short stacking energy: -292.799 Base-Backbone interact. energy: -3.570 local terms energy: -311.553569 where: bonds (distance) C4'-P energy: -65.227 bonds (distance) P-C4' energy: -57.570 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -87.606 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1096.924732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.924732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.724732 (E_RNA) where: Base-Base interactions energy: -659.358 where: short stacking energy: -283.104 Base-Backbone interact. energy: 2.742 local terms energy: -298.108854 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -64.414 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -84.233 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1018.270597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.270597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.870597 (E_RNA) where: Base-Base interactions energy: -611.968 where: short stacking energy: -259.069 Base-Backbone interact. energy: -0.452 local terms energy: -265.450051 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -44.960 tors. eta vs tors. theta energy: -68.496 Dist. restrs. and SS energy: -140.400 (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: 385 Temperature: 1.050000 Total energy: -992.351384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.351384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.151384 (E_RNA) where: Base-Base interactions energy: -581.893 where: short stacking energy: -258.018 Base-Backbone interact. energy: -1.530 local terms energy: -266.727701 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -45.848 tors. eta vs tors. theta energy: -66.467 Dist. restrs. and SS energy: -142.200 (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: 385 Temperature: 1.100000 Total energy: -955.081154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.081154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.881154 (E_RNA) where: Base-Base interactions energy: -552.694 where: short stacking energy: -241.167 Base-Backbone interact. energy: -2.674 local terms energy: -257.513247 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -66.672 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -958.048097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.048097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.448097 (E_RNA) where: Base-Base interactions energy: -542.014 where: short stacking energy: -237.747 Base-Backbone interact. energy: -1.437 local terms energy: -275.996697 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -68.033 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -841.438327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.438327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.438327 (E_RNA) where: Base-Base interactions energy: -484.399 where: short stacking energy: -187.954 Base-Backbone interact. energy: -0.642 local terms energy: -212.396859 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: -144.000 (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: 385 Temperature: 1.250000 Total energy: -831.345331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.345331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.745331 (E_RNA) where: Base-Base interactions energy: -464.973 where: short stacking energy: -179.823 Base-Backbone interact. energy: -1.184 local terms energy: -226.588914 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: -138.600 (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: 385 Temperature: 1.300000 Total energy: -750.532430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.532430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.132430 (E_RNA) where: Base-Base interactions energy: -422.643 where: short stacking energy: -184.787 Base-Backbone interact. energy: -0.831 local terms energy: -195.658113 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: -131.400 (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: 385 Temperature: 1.350000 Total energy: -764.423041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.423041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.823041 (E_RNA) where: Base-Base interactions energy: -444.721 where: short stacking energy: -173.745 Base-Backbone interact. energy: 0.125 local terms energy: -190.227344 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: -129.600 (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: 386 Temperature: 0.900000 Total energy: -1091.532801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.532801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.532801 (E_RNA) where: Base-Base interactions energy: -675.513 where: short stacking energy: -297.807 Base-Backbone interact. energy: 0.248 local terms energy: -272.267491 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -79.645 Dist. restrs. and SS energy: -144.000 (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: 386 Temperature: 0.950000 Total energy: -1069.066888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.066888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.066888 (E_RNA) where: Base-Base interactions energy: -621.379 where: short stacking energy: -266.428 Base-Backbone interact. energy: -3.608 local terms energy: -300.080110 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -61.149 flat angles C4'-P-C4' energy: -60.203 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -81.830 Dist. restrs. and SS energy: -144.000 (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: 386 Temperature: 1.000000 Total energy: -1029.386769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.386769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.186769 (E_RNA) where: Base-Base interactions energy: -615.015 where: short stacking energy: -263.985 Base-Backbone interact. energy: -0.441 local terms energy: -271.730151 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -77.325 Dist. restrs. and SS energy: -142.200 (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: 386 Temperature: 1.050000 Total energy: -1016.090666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.090666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.090666 (E_RNA) where: Base-Base interactions energy: -600.786 where: short stacking energy: -262.418 Base-Backbone interact. energy: -1.874 local terms energy: -269.431541 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -69.528 Dist. restrs. and SS energy: -144.000 (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: 386 Temperature: 1.100000 Total energy: -941.427299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.427299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.427299 (E_RNA) where: Base-Base interactions energy: -539.599 where: short stacking energy: -248.870 Base-Backbone interact. energy: -0.764 local terms energy: -257.064510 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -64.823 Dist. restrs. and SS energy: -144.000 (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: 386 Temperature: 1.150000 Total energy: -950.805251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.805251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.405251 (E_RNA) where: Base-Base interactions energy: -547.590 where: short stacking energy: -251.377 Base-Backbone interact. energy: -0.720 local terms energy: -262.095715 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -70.662 Dist. restrs. and SS energy: -140.400 (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: 386 Temperature: 1.200000 Total energy: -838.975592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.975592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.375592 (E_RNA) where: Base-Base interactions energy: -471.259 where: short stacking energy: -212.707 Base-Backbone interact. energy: 0.724 local terms energy: -229.841233 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: -138.600 (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: 386 Temperature: 1.250000 Total energy: -855.936394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.936394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.736394 (E_RNA) where: Base-Base interactions energy: -489.041 where: short stacking energy: -191.296 Base-Backbone interact. energy: 1.366 local terms energy: -226.061455 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -58.782 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: -142.200 (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: 386 Temperature: 1.300000 Total energy: -782.884164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.884164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.084164 (E_RNA) where: Base-Base interactions energy: -451.708 where: short stacking energy: -201.515 Base-Backbone interact. energy: -1.237 local terms energy: -202.139326 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: -127.800 (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: 386 Temperature: 1.350000 Total energy: -764.762862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.762862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.962862 (E_RNA) where: Base-Base interactions energy: -431.492 where: short stacking energy: -196.989 Base-Backbone interact. energy: 1.590 local terms energy: -207.061307 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: -127.800 (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: 387 Temperature: 0.900000 Total energy: -1093.281903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.281903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.081903 (E_RNA) where: Base-Base interactions energy: -668.076 where: short stacking energy: -268.448 Base-Backbone interact. energy: -2.588 local terms energy: -280.418220 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -61.769 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -78.094 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1042.537303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.537303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.337303 (E_RNA) where: Base-Base interactions energy: -604.477 where: short stacking energy: -266.568 Base-Backbone interact. energy: -0.289 local terms energy: -295.570974 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -59.702 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -74.512 Dist. restrs. and SS energy: -142.200 (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: 387 Temperature: 1.000000 Total energy: -1071.309205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.309205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.309205 (E_RNA) where: Base-Base interactions energy: -637.103 where: short stacking energy: -282.638 Base-Backbone interact. energy: -0.798 local terms energy: -289.407913 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -65.238 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -80.387 Dist. restrs. and SS energy: -144.000 (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: 387 Temperature: 1.050000 Total energy: -1005.371135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.371135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.971135 (E_RNA) where: Base-Base interactions energy: -587.894 where: short stacking energy: -253.055 Base-Backbone interact. energy: -1.413 local terms energy: -275.664265 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -62.627 Dist. restrs. and SS energy: -140.400 (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: 387 Temperature: 1.100000 Total energy: -949.137019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.137019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.137019 (E_RNA) where: Base-Base interactions energy: -554.483 where: short stacking energy: -251.922 Base-Backbone interact. energy: -3.206 local terms energy: -247.447520 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -61.120 Dist. restrs. and SS energy: -144.000 (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: 387 Temperature: 1.150000 Total energy: -922.454630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.454630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.054630 (E_RNA) where: Base-Base interactions energy: -556.503 where: short stacking energy: -247.713 Base-Backbone interact. energy: 0.087 local terms energy: -225.639194 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -62.575 Dist. restrs. and SS energy: -140.400 (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: 387 Temperature: 1.200000 Total energy: -866.317678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.317678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.917678 (E_RNA) where: Base-Base interactions energy: -488.992 where: short stacking energy: -211.412 Base-Backbone interact. energy: -1.747 local terms energy: -235.179303 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: -140.400 (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: 387 Temperature: 1.250000 Total energy: -844.253138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.253138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.653138 (E_RNA) where: Base-Base interactions energy: -486.078 where: short stacking energy: -208.683 Base-Backbone interact. energy: -1.138 local terms energy: -218.437700 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: -138.600 (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: 387 Temperature: 1.300000 Total energy: -791.563239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.563239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.563239 (E_RNA) where: Base-Base interactions energy: -453.044 where: short stacking energy: -190.342 Base-Backbone interact. energy: -1.489 local terms energy: -211.029963 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: -126.000 (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: 387 Temperature: 1.350000 Total energy: -809.143073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.143073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.943073 (E_RNA) where: Base-Base interactions energy: -449.846 where: short stacking energy: -176.252 Base-Backbone interact. energy: -0.769 local terms energy: -216.328152 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: -142.200 (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: 388 Temperature: 0.900000 Total energy: -1128.419704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.419704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.219704 (E_RNA) where: Base-Base interactions energy: -674.932 where: short stacking energy: -283.828 Base-Backbone interact. energy: -2.801 local terms energy: -308.486128 where: bonds (distance) C4'-P energy: -56.474 bonds (distance) P-C4' energy: -59.871 flat angles C4'-P-C4' energy: -65.784 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -79.547 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1042.527936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.527936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.327936 (E_RNA) where: Base-Base interactions energy: -626.500 where: short stacking energy: -276.027 Base-Backbone interact. energy: 0.358 local terms energy: -274.186000 where: bonds (distance) C4'-P energy: -53.417 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -76.734 Dist. restrs. and SS energy: -142.200 (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: 388 Temperature: 1.000000 Total energy: -1066.402001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.402001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.202001 (E_RNA) where: Base-Base interactions energy: -645.178 where: short stacking energy: -266.603 Base-Backbone interact. energy: -1.124 local terms energy: -277.900088 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -76.795 Dist. restrs. and SS energy: -142.200 (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: 388 Temperature: 1.050000 Total energy: -984.644734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.644734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.444734 (E_RNA) where: Base-Base interactions energy: -569.957 where: short stacking energy: -244.233 Base-Backbone interact. energy: -1.679 local terms energy: -270.808085 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -70.317 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -939.126122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.126122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.726122 (E_RNA) where: Base-Base interactions energy: -557.028 where: short stacking energy: -234.771 Base-Backbone interact. energy: 1.305 local terms energy: -243.003222 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: -140.400 (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: 388 Temperature: 1.150000 Total energy: -911.050880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.050880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.850880 (E_RNA) where: Base-Base interactions energy: -512.472 where: short stacking energy: -224.693 Base-Backbone interact. energy: -1.523 local terms energy: -254.855461 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -60.320 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -64.606 Dist. restrs. and SS energy: -142.200 (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: 388 Temperature: 1.200000 Total energy: -867.435094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.435094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.435094 (E_RNA) where: Base-Base interactions energy: -500.910 where: short stacking energy: -220.578 Base-Backbone interact. energy: -1.867 local terms energy: -220.658622 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -54.577 Dist. restrs. and SS energy: -144.000 (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: 388 Temperature: 1.250000 Total energy: -820.767237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.767237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.167237 (E_RNA) where: Base-Base interactions energy: -482.332 where: short stacking energy: -204.856 Base-Backbone interact. energy: -2.688 local terms energy: -197.147229 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: -138.600 (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: 388 Temperature: 1.300000 Total energy: -826.214423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.214423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.414423 (E_RNA) where: Base-Base interactions energy: -471.867 where: short stacking energy: -214.808 Base-Backbone interact. energy: -1.077 local terms energy: -225.471057 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -56.944 Dist. restrs. and SS energy: -127.800 (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: 388 Temperature: 1.350000 Total energy: -785.328033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.328033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.728033 (E_RNA) where: Base-Base interactions energy: -468.324 where: short stacking energy: -197.630 Base-Backbone interact. energy: -1.183 local terms energy: -186.220854 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: -129.600 (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: 389 Temperature: 0.900000 Total energy: -1107.287101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.287101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.887101 (E_RNA) where: Base-Base interactions energy: -683.957 where: short stacking energy: -284.193 Base-Backbone interact. energy: -3.082 local terms energy: -279.848028 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -76.961 Dist. restrs. and SS energy: -140.400 (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: 389 Temperature: 0.950000 Total energy: -1089.949746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.949746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.949746 (E_RNA) where: Base-Base interactions energy: -651.847 where: short stacking energy: -275.957 Base-Backbone interact. energy: -0.926 local terms energy: -293.177156 where: bonds (distance) C4'-P energy: -59.233 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -81.485 Dist. restrs. and SS energy: -144.000 (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: 389 Temperature: 1.000000 Total energy: -1028.793811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.793811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.793811 (E_RNA) where: Base-Base interactions energy: -591.110 where: short stacking energy: -266.523 Base-Backbone interact. energy: -0.767 local terms energy: -292.917471 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -61.477 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: -144.000 (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: 389 Temperature: 1.050000 Total energy: -1005.853313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.853313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.853313 (E_RNA) where: Base-Base interactions energy: -588.422 where: short stacking energy: -266.176 Base-Backbone interact. energy: -0.123 local terms energy: -273.308518 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -63.508 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -71.772 Dist. restrs. and SS energy: -144.000 (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: 389 Temperature: 1.100000 Total energy: -931.808454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.808454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.408454 (E_RNA) where: Base-Base interactions energy: -536.860 where: short stacking energy: -228.261 Base-Backbone interact. energy: -2.197 local terms energy: -252.352133 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -63.133 Dist. restrs. and SS energy: -140.400 (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: 389 Temperature: 1.150000 Total energy: -952.432085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.432085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.232085 (E_RNA) where: Base-Base interactions energy: -556.496 where: short stacking energy: -249.256 Base-Backbone interact. energy: 0.912 local terms energy: -254.648099 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -62.037 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -64.580 Dist. restrs. and SS energy: -142.200 (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: 389 Temperature: 1.200000 Total energy: -872.044078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.044078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.844078 (E_RNA) where: Base-Base interactions energy: -510.080 where: short stacking energy: -210.078 Base-Backbone interact. energy: -1.177 local terms energy: -218.587083 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -53.627 Dist. restrs. and SS energy: -142.200 (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: 389 Temperature: 1.250000 Total energy: -826.831155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.831155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.231155 (E_RNA) where: Base-Base interactions energy: -480.456 where: short stacking energy: -198.420 Base-Backbone interact. energy: -1.973 local terms energy: -205.802514 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: -138.600 (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: 389 Temperature: 1.300000 Total energy: -795.670567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.670567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.870567 (E_RNA) where: Base-Base interactions energy: -440.833 where: short stacking energy: -177.298 Base-Backbone interact. energy: -1.266 local terms energy: -216.771863 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: -136.800 (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: 389 Temperature: 1.350000 Total energy: -787.161866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.161866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.361866 (E_RNA) where: Base-Base interactions energy: -457.530 where: short stacking energy: -202.730 Base-Backbone interact. energy: 0.233 local terms energy: -202.064931 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: -127.800 (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: 390 Temperature: 0.900000 Total energy: -1099.831158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.831158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.631158 (E_RNA) where: Base-Base interactions energy: -661.710 where: short stacking energy: -278.073 Base-Backbone interact. energy: -3.858 local terms energy: -292.063293 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -65.263 flat angles P-C4'-P energy: -50.533 tors. eta vs tors. theta energy: -78.090 Dist. restrs. and SS energy: -142.200 (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: 390 Temperature: 0.950000 Total energy: -1073.900812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.900812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.500812 (E_RNA) where: Base-Base interactions energy: -645.510 where: short stacking energy: -279.200 Base-Backbone interact. energy: -1.204 local terms energy: -286.786826 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -79.736 Dist. restrs. and SS energy: -140.400 (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: 390 Temperature: 1.000000 Total energy: -1023.680942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.680942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.280942 (E_RNA) where: Base-Base interactions energy: -625.590 where: short stacking energy: -264.055 Base-Backbone interact. energy: 1.413 local terms energy: -259.103431 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -65.643 Dist. restrs. and SS energy: -140.400 (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: 390 Temperature: 1.050000 Total energy: -1008.745473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.745473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.545473 (E_RNA) where: Base-Base interactions energy: -597.628 where: short stacking energy: -264.321 Base-Backbone interact. energy: 3.759 local terms energy: -281.676687 where: bonds (distance) C4'-P energy: -58.256 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -63.184 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -71.504 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -959.188620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.188620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.188620 (E_RNA) where: Base-Base interactions energy: -548.897 where: short stacking energy: -231.959 Base-Backbone interact. energy: -4.974 local terms energy: -261.318439 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -64.875 Dist. restrs. and SS energy: -144.000 (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: 390 Temperature: 1.150000 Total energy: -927.765198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.765198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.765198 (E_RNA) where: Base-Base interactions energy: -520.266 where: short stacking energy: -225.332 Base-Backbone interact. energy: -1.576 local terms energy: -261.924130 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -47.353 tors. eta vs tors. theta energy: -62.689 Dist. restrs. and SS energy: -144.000 (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: 390 Temperature: 1.200000 Total energy: -871.549318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.549318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.549318 (E_RNA) where: Base-Base interactions energy: -494.042 where: short stacking energy: -215.269 Base-Backbone interact. energy: -0.794 local terms energy: -232.712884 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: -144.000 (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: 390 Temperature: 1.250000 Total energy: -812.484070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.484070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.884070 (E_RNA) where: Base-Base interactions energy: -448.808 where: short stacking energy: -175.158 Base-Backbone interact. energy: 1.995 local terms energy: -227.070805 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: -138.600 (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: -785.427491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.427491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.027491 (E_RNA) where: Base-Base interactions energy: -439.332 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.886 local terms energy: -213.810090 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: -131.400 (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: 390 Temperature: 1.350000 Total energy: -767.538296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.538296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.138296 (E_RNA) where: Base-Base interactions energy: -452.476 where: short stacking energy: -188.504 Base-Backbone interact. energy: -1.676 local terms energy: -190.986527 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -47.290 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: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1097.163519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.163519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.963519 (E_RNA) where: Base-Base interactions energy: -656.026 where: short stacking energy: -263.437 Base-Backbone interact. energy: -1.963 local terms energy: -296.974495 where: bonds (distance) C4'-P energy: -59.575 bonds (distance) P-C4' energy: -62.746 flat angles C4'-P-C4' energy: -60.863 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -75.383 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1073.466957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.466957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.466957 (E_RNA) where: Base-Base interactions energy: -644.778 where: short stacking energy: -280.607 Base-Backbone interact. energy: -3.434 local terms energy: -281.254689 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -57.250 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -72.998 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1055.832844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.832844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.632844 (E_RNA) where: Base-Base interactions energy: -623.948 where: short stacking energy: -259.009 Base-Backbone interact. energy: 0.646 local terms energy: -290.330616 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -80.057 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1017.729244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.729244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.529244 (E_RNA) where: Base-Base interactions energy: -598.480 where: short stacking energy: -283.224 Base-Backbone interact. energy: -3.576 local terms energy: -273.472466 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -80.019 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -956.629312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.629312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.229312 (E_RNA) where: Base-Base interactions energy: -549.834 where: short stacking energy: -232.417 Base-Backbone interact. energy: -2.177 local terms energy: -264.218319 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -42.216 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: -140.400 (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: 391 Temperature: 1.150000 Total energy: -959.213503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.213503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.213503 (E_RNA) where: Base-Base interactions energy: -561.862 where: short stacking energy: -254.797 Base-Backbone interact. energy: -1.724 local terms energy: -251.627780 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -65.455 Dist. restrs. and SS energy: -144.000 (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: 391 Temperature: 1.200000 Total energy: -868.040473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.040473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.440473 (E_RNA) where: Base-Base interactions energy: -493.772 where: short stacking energy: -205.048 Base-Backbone interact. energy: -2.070 local terms energy: -233.598849 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: -138.600 (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: 391 Temperature: 1.250000 Total energy: -823.787869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.787869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.587869 (E_RNA) where: Base-Base interactions energy: -457.389 where: short stacking energy: -192.335 Base-Backbone interact. energy: -0.422 local terms energy: -232.776735 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -821.532538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.532538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.332538 (E_RNA) where: Base-Base interactions energy: -464.685 where: short stacking energy: -194.332 Base-Backbone interact. energy: -1.481 local terms energy: -213.166374 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: -142.200 (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: 391 Temperature: 1.350000 Total energy: -723.202123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.202123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.202123 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -162.789 Base-Backbone interact. energy: -1.088 local terms energy: -191.447934 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: -126.000 (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: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1073.975109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.975109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.975109 (E_RNA) where: Base-Base interactions energy: -634.530 where: short stacking energy: -278.646 Base-Backbone interact. energy: -1.053 local terms energy: -294.392548 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -59.750 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -74.243 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1101.294937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.294937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.094937 (E_RNA) where: Base-Base interactions energy: -673.555 where: short stacking energy: -280.082 Base-Backbone interact. energy: -2.090 local terms energy: -283.449702 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -76.940 Dist. restrs. and SS energy: -142.200 (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: 392 Temperature: 1.000000 Total energy: -1046.796436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.796436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.596436 (E_RNA) where: Base-Base interactions energy: -632.468 where: short stacking energy: -276.490 Base-Backbone interact. energy: -1.815 local terms energy: -270.313571 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -77.727 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -993.618193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.618193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.218193 (E_RNA) where: Base-Base interactions energy: -599.989 where: short stacking energy: -246.010 Base-Backbone interact. energy: 0.010 local terms energy: -253.238823 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: -140.400 (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: 392 Temperature: 1.100000 Total energy: -953.902176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.902176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.902176 (E_RNA) where: Base-Base interactions energy: -553.003 where: short stacking energy: -241.924 Base-Backbone interact. energy: -2.213 local terms energy: -254.686669 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -54.101 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -61.436 Dist. restrs. and SS energy: -144.000 (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: 392 Temperature: 1.150000 Total energy: -928.355117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.355117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.155117 (E_RNA) where: Base-Base interactions energy: -529.249 where: short stacking energy: -230.814 Base-Backbone interact. energy: -0.879 local terms energy: -256.027011 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -69.985 Dist. restrs. and SS energy: -142.200 (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: 392 Temperature: 1.200000 Total energy: -807.881366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.881366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.681366 (E_RNA) where: Base-Base interactions energy: -445.407 where: short stacking energy: -195.076 Base-Backbone interact. energy: -0.524 local terms energy: -228.750166 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -856.739796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.739796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.339796 (E_RNA) where: Base-Base interactions energy: -487.750 where: short stacking energy: -209.910 Base-Backbone interact. energy: -0.976 local terms energy: -227.614015 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: -140.400 (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: 392 Temperature: 1.300000 Total energy: -821.712289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.712289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.712289 (E_RNA) where: Base-Base interactions energy: -469.517 where: short stacking energy: -191.498 Base-Backbone interact. energy: -0.939 local terms energy: -216.255518 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: -135.000 (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: 392 Temperature: 1.350000 Total energy: -740.991262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.991262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.191262 (E_RNA) where: Base-Base interactions energy: -423.220 where: short stacking energy: -166.385 Base-Backbone interact. energy: 1.965 local terms energy: -191.935824 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1060.228037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.228037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.228037 (E_RNA) where: Base-Base interactions energy: -631.585 where: short stacking energy: -273.884 Base-Backbone interact. energy: -3.708 local terms energy: -280.935657 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -77.307 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1084.676739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.676739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.676739 (E_RNA) where: Base-Base interactions energy: -664.406 where: short stacking energy: -271.341 Base-Backbone interact. energy: -2.514 local terms energy: -273.756910 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -75.072 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1031.047901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.047901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.447901 (E_RNA) where: Base-Base interactions energy: -609.767 where: short stacking energy: -263.460 Base-Backbone interact. energy: 0.527 local terms energy: -283.208165 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -63.269 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -76.443 Dist. restrs. and SS energy: -138.600 (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: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -977.543616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.543616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.343616 (E_RNA) where: Base-Base interactions energy: -581.011 where: short stacking energy: -258.200 Base-Backbone interact. energy: -0.538 local terms energy: -253.795104 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -57.568 Dist. restrs. and SS energy: -142.200 (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: 393 Temperature: 1.100000 Total energy: -961.221511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.221511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.221511 (E_RNA) where: Base-Base interactions energy: -564.304 where: short stacking energy: -247.020 Base-Backbone interact. energy: -2.378 local terms energy: -250.539227 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -67.781 Dist. restrs. and SS energy: -144.000 (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: 393 Temperature: 1.150000 Total energy: -942.546344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.546344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.546344 (E_RNA) where: Base-Base interactions energy: -555.349 where: short stacking energy: -241.018 Base-Backbone interact. energy: 1.792 local terms energy: -244.989097 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -56.595 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -54.884 Dist. restrs. and SS energy: -144.000 (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: 393 Temperature: 1.200000 Total energy: -838.052993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.052993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.852993 (E_RNA) where: Base-Base interactions energy: -475.868 where: short stacking energy: -200.668 Base-Backbone interact. energy: -0.929 local terms energy: -219.056150 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -40.118 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -830.726412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.726412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.726412 (E_RNA) where: Base-Base interactions energy: -475.635 where: short stacking energy: -199.328 Base-Backbone interact. energy: -0.593 local terms energy: -210.498004 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: -144.000 (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: 393 Temperature: 1.300000 Total energy: -811.321842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.321842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.321842 (E_RNA) where: Base-Base interactions energy: -452.369 where: short stacking energy: -198.716 Base-Backbone interact. energy: 0.775 local terms energy: -224.727588 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: -135.000 (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: 393 Temperature: 1.350000 Total energy: -738.409477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.409477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.809477 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -165.679 Base-Backbone interact. energy: 0.926 local terms energy: -187.527643 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: -129.600 (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: 394 Temperature: 0.900000 Total energy: -1102.990402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.990402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.990402 (E_RNA) where: Base-Base interactions energy: -676.032 where: short stacking energy: -275.292 Base-Backbone interact. energy: -0.800 local terms energy: -282.158855 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -57.201 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -76.726 Dist. restrs. and SS energy: -144.000 (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: 394 Temperature: 0.950000 Total energy: -1054.735776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.735776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.535776 (E_RNA) where: Base-Base interactions energy: -628.546 where: short stacking energy: -272.393 Base-Backbone interact. energy: -0.522 local terms energy: -283.467313 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -63.176 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -74.007 Dist. restrs. and SS energy: -142.200 (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: 394 Temperature: 1.000000 Total energy: -1033.048525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.048525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.848525 (E_RNA) where: Base-Base interactions energy: -620.531 where: short stacking energy: -266.555 Base-Backbone interact. energy: -1.424 local terms energy: -268.893054 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -41.598 tors. eta vs tors. theta energy: -67.151 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -998.350596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.350596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.350596 (E_RNA) where: Base-Base interactions energy: -584.859 where: short stacking energy: -261.915 Base-Backbone interact. energy: -3.064 local terms energy: -266.427647 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -46.893 tors. eta vs tors. theta energy: -64.292 Dist. restrs. and SS energy: -144.000 (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: 394 Temperature: 1.100000 Total energy: -932.736690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.736690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.736690 (E_RNA) where: Base-Base interactions energy: -549.642 where: short stacking energy: -239.322 Base-Backbone interact. energy: -0.719 local terms energy: -238.376648 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -69.127 Dist. restrs. and SS energy: -144.000 (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: 394 Temperature: 1.150000 Total energy: -925.656289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.656289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.656289 (E_RNA) where: Base-Base interactions energy: -533.832 where: short stacking energy: -226.337 Base-Backbone interact. energy: 1.855 local terms energy: -249.679376 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -64.012 Dist. restrs. and SS energy: -144.000 (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: 394 Temperature: 1.200000 Total energy: -875.336209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.336209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.936209 (E_RNA) where: Base-Base interactions energy: -510.071 where: short stacking energy: -219.986 Base-Backbone interact. energy: 2.215 local terms energy: -227.079324 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: -140.400 (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: 394 Temperature: 1.250000 Total energy: -771.981742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.981742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.581742 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -170.154 Base-Backbone interact. energy: 1.175 local terms energy: -200.936329 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: -140.400 (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: 394 Temperature: 1.300000 Total energy: -803.523113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.523113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.323113 (E_RNA) where: Base-Base interactions energy: -461.309 where: short stacking energy: -185.130 Base-Backbone interact. energy: -0.075 local terms energy: -199.939050 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: -142.200 (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: 394 Temperature: 1.350000 Total energy: -784.861138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.861138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.261138 (E_RNA) where: Base-Base interactions energy: -445.629 where: short stacking energy: -184.095 Base-Backbone interact. energy: 0.640 local terms energy: -210.272013 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: -129.600 (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: 395 Temperature: 0.900000 Total energy: -1098.066797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.066797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.066797 (E_RNA) where: Base-Base interactions energy: -662.995 where: short stacking energy: -274.890 Base-Backbone interact. energy: -2.224 local terms energy: -288.847082 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -60.063 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -83.795 Dist. restrs. and SS energy: -144.000 (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: 395 Temperature: 0.950000 Total energy: -1055.680320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.680320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.480320 (E_RNA) where: Base-Base interactions energy: -625.014 where: short stacking energy: -285.197 Base-Backbone interact. energy: -1.443 local terms energy: -287.023590 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -83.605 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1017.188086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.188086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.988086 (E_RNA) where: Base-Base interactions energy: -613.045 where: short stacking energy: -266.764 Base-Backbone interact. energy: -1.254 local terms energy: -260.689829 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -64.355 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -66.499 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -999.080213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.080213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.080213 (E_RNA) where: Base-Base interactions energy: -578.188 where: short stacking energy: -268.083 Base-Backbone interact. energy: -2.227 local terms energy: -274.665975 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -62.110 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -67.964 Dist. restrs. and SS energy: -144.000 (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: 395 Temperature: 1.100000 Total energy: -933.305810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.305810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.705810 (E_RNA) where: Base-Base interactions energy: -543.742 where: short stacking energy: -248.797 Base-Backbone interact. energy: -2.496 local terms energy: -248.468211 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: -138.600 (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: 395 Temperature: 1.150000 Total energy: -941.223595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.223595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.023595 (E_RNA) where: Base-Base interactions energy: -539.223 where: short stacking energy: -224.985 Base-Backbone interact. energy: -0.048 local terms energy: -259.752637 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -68.620 Dist. restrs. and SS energy: -142.200 (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: 395 Temperature: 1.200000 Total energy: -872.098671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.098671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.298671 (E_RNA) where: Base-Base interactions energy: -494.480 where: short stacking energy: -211.059 Base-Backbone interact. energy: 1.212 local terms energy: -242.029944 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -57.267 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -53.013 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -861.153358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.153358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.953358 (E_RNA) where: Base-Base interactions energy: -503.962 where: short stacking energy: -218.094 Base-Backbone interact. energy: -0.735 local terms energy: -214.256594 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -53.419 Dist. restrs. and SS energy: -142.200 (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: 395 Temperature: 1.300000 Total energy: -815.662047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.662047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.262047 (E_RNA) where: Base-Base interactions energy: -455.784 where: short stacking energy: -195.177 Base-Backbone interact. energy: 2.778 local terms energy: -222.256391 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: -140.400 (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: 395 Temperature: 1.350000 Total energy: -762.245727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.245727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.645727 (E_RNA) where: Base-Base interactions energy: -442.886 where: short stacking energy: -180.533 Base-Backbone interact. energy: -0.433 local terms energy: -189.327166 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: -129.600 (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: 396 Temperature: 0.900000 Total energy: -1096.709016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.709016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.709016 (E_RNA) where: Base-Base interactions energy: -648.795 where: short stacking energy: -288.160 Base-Backbone interact. energy: -2.401 local terms energy: -301.512766 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -62.150 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -83.165 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1089.683647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.683647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.483647 (E_RNA) where: Base-Base interactions energy: -671.106 where: short stacking energy: -290.587 Base-Backbone interact. energy: -1.327 local terms energy: -275.050770 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -63.676 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -77.471 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1016.276286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.276286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.876286 (E_RNA) where: Base-Base interactions energy: -622.094 where: short stacking energy: -264.460 Base-Backbone interact. energy: 2.384 local terms energy: -256.166190 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -75.417 Dist. restrs. and SS energy: -140.400 (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: 396 Temperature: 1.050000 Total energy: -990.707563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.707563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.707563 (E_RNA) where: Base-Base interactions energy: -593.043 where: short stacking energy: -258.365 Base-Backbone interact. energy: -0.949 local terms energy: -252.715705 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -66.178 Dist. restrs. and SS energy: -144.000 (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: 396 Temperature: 1.100000 Total energy: -927.455545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.455545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.055545 (E_RNA) where: Base-Base interactions energy: -531.907 where: short stacking energy: -235.354 Base-Backbone interact. energy: 0.438 local terms energy: -255.585909 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -58.181 Dist. restrs. and SS energy: -140.400 (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: 396 Temperature: 1.150000 Total energy: -927.098763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.098763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.698763 (E_RNA) where: Base-Base interactions energy: -537.875 where: short stacking energy: -237.875 Base-Backbone interact. energy: 0.921 local terms energy: -249.744698 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -64.427 Dist. restrs. and SS energy: -140.400 (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: 396 Temperature: 1.200000 Total energy: -879.869727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.869727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.669727 (E_RNA) where: Base-Base interactions energy: -506.548 where: short stacking energy: -220.379 Base-Backbone interact. energy: -0.137 local terms energy: -230.985447 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -835.016561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.016561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.616561 (E_RNA) where: Base-Base interactions energy: -476.283 where: short stacking energy: -195.803 Base-Backbone interact. energy: -0.326 local terms energy: -218.007908 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: -140.400 (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: 396 Temperature: 1.300000 Total energy: -807.077891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.077891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.477891 (E_RNA) where: Base-Base interactions energy: -455.033 where: short stacking energy: -194.063 Base-Backbone interact. energy: -1.279 local terms energy: -212.165547 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -751.447711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.447711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.847711 (E_RNA) where: Base-Base interactions energy: -421.762 where: short stacking energy: -191.820 Base-Backbone interact. energy: 0.273 local terms energy: -200.359636 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: -129.600 (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: 397 Temperature: 0.900000 Total energy: -1113.975773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.975773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.775773 (E_RNA) where: Base-Base interactions energy: -667.982 where: short stacking energy: -288.515 Base-Backbone interact. energy: -1.322 local terms energy: -302.471818 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -58.650 flat angles C4'-P-C4' energy: -63.791 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -85.770 Dist. restrs. and SS energy: -142.200 (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: 397 Temperature: 0.950000 Total energy: -1083.432177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.432177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.232177 (E_RNA) where: Base-Base interactions energy: -646.381 where: short stacking energy: -274.300 Base-Backbone interact. energy: -4.501 local terms energy: -290.350744 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -66.391 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -81.540 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1047.161340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.161340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.961340 (E_RNA) where: Base-Base interactions energy: -630.414 where: short stacking energy: -271.401 Base-Backbone interact. energy: -0.024 local terms energy: -274.523921 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -60.633 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -73.074 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -986.635061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.635061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.835061 (E_RNA) where: Base-Base interactions energy: -587.245 where: short stacking energy: -264.121 Base-Backbone interact. energy: -0.141 local terms energy: -262.449293 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -70.589 Dist. restrs. and SS energy: -136.800 (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: 397 Temperature: 1.100000 Total energy: -951.069617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.069617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.669617 (E_RNA) where: Base-Base interactions energy: -552.452 where: short stacking energy: -238.392 Base-Backbone interact. energy: -1.477 local terms energy: -256.740887 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -65.194 Dist. restrs. and SS energy: -140.400 (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: 397 Temperature: 1.150000 Total energy: -937.626459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.626459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.226459 (E_RNA) where: Base-Base interactions energy: -547.614 where: short stacking energy: -233.315 Base-Backbone interact. energy: -0.280 local terms energy: -249.332660 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: -140.400 (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: 397 Temperature: 1.200000 Total energy: -879.991820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.991820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.791820 (E_RNA) where: Base-Base interactions energy: -499.611 where: short stacking energy: -218.171 Base-Backbone interact. energy: -0.833 local terms energy: -237.346897 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -849.783599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.783599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.783599 (E_RNA) where: Base-Base interactions energy: -477.616 where: short stacking energy: -223.136 Base-Backbone interact. energy: -0.144 local terms energy: -228.024440 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -57.857 Dist. restrs. and SS energy: -144.000 (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: 397 Temperature: 1.300000 Total energy: -792.680913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.680913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.280913 (E_RNA) where: Base-Base interactions energy: -446.579 where: short stacking energy: -197.834 Base-Backbone interact. energy: -2.703 local terms energy: -202.998945 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: -140.400 (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: 397 Temperature: 1.350000 Total energy: -775.360868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.360868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.560868 (E_RNA) where: Base-Base interactions energy: -439.895 where: short stacking energy: -197.523 Base-Backbone interact. energy: -1.872 local terms energy: -205.794582 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: -127.800 (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: 398 Temperature: 0.900000 Total energy: -1100.907706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.907706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.707706 (E_RNA) where: Base-Base interactions energy: -657.986 where: short stacking energy: -282.312 Base-Backbone interact. energy: -2.720 local terms energy: -298.001541 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -67.253 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -79.838 Dist. restrs. and SS energy: -142.200 (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: 398 Temperature: 0.950000 Total energy: -1076.359674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.359674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.159674 (E_RNA) where: Base-Base interactions energy: -641.829 where: short stacking energy: -257.440 Base-Backbone interact. energy: -1.612 local terms energy: -290.718654 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -47.829 tors. eta vs tors. theta energy: -74.269 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1028.908369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.908369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.708369 (E_RNA) where: Base-Base interactions energy: -617.658 where: short stacking energy: -246.697 Base-Backbone interact. energy: -2.656 local terms energy: -266.394671 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -66.914 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -966.869236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.869236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.669236 (E_RNA) where: Base-Base interactions energy: -552.097 where: short stacking energy: -247.798 Base-Backbone interact. energy: 0.118 local terms energy: -272.689848 where: bonds (distance) C4'-P energy: -56.249 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -67.801 Dist. restrs. and SS energy: -142.200 (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: 398 Temperature: 1.100000 Total energy: -916.807617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.807617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.607617 (E_RNA) where: Base-Base interactions energy: -529.963 where: short stacking energy: -234.119 Base-Backbone interact. energy: -1.960 local terms energy: -242.685567 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -54.979 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -951.291972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.291972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.291972 (E_RNA) where: Base-Base interactions energy: -551.669 where: short stacking energy: -241.205 Base-Backbone interact. energy: -1.452 local terms energy: -254.170638 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -65.982 Dist. restrs. and SS energy: -144.000 (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: 398 Temperature: 1.200000 Total energy: -868.528485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.528485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.328485 (E_RNA) where: Base-Base interactions energy: -506.986 where: short stacking energy: -222.494 Base-Backbone interact. energy: -0.777 local terms energy: -218.566038 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -56.612 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -867.906782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.906782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.706782 (E_RNA) where: Base-Base interactions energy: -501.164 where: short stacking energy: -228.863 Base-Backbone interact. energy: -2.382 local terms energy: -222.161019 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -57.997 Dist. restrs. and SS energy: -142.200 (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: 398 Temperature: 1.300000 Total energy: -835.141022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.141022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.741022 (E_RNA) where: Base-Base interactions energy: -494.223 where: short stacking energy: -214.169 Base-Backbone interact. energy: -1.307 local terms energy: -217.210984 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -49.742 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: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -776.739569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.739569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.939569 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -176.583 Base-Backbone interact. energy: -1.794 local terms energy: -209.949300 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: -136.800 (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: 399 Temperature: 0.900000 Total energy: -1083.481423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.481423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.281423 (E_RNA) where: Base-Base interactions energy: -651.834 where: short stacking energy: -272.908 Base-Backbone interact. energy: -3.940 local terms energy: -285.507594 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -55.376 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -80.569 Dist. restrs. and SS energy: -142.200 (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: 399 Temperature: 0.950000 Total energy: -1075.442901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.442901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.042901 (E_RNA) where: Base-Base interactions energy: -657.771 where: short stacking energy: -277.951 Base-Backbone interact. energy: -1.354 local terms energy: -275.917170 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -59.305 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -80.586 Dist. restrs. and SS energy: -140.400 (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: 399 Temperature: 1.000000 Total energy: -1019.712371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.712371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.312371 (E_RNA) where: Base-Base interactions energy: -609.896 where: short stacking energy: -268.603 Base-Backbone interact. energy: 0.783 local terms energy: -270.198834 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -44.681 tors. eta vs tors. theta energy: -71.587 Dist. restrs. and SS energy: -140.400 (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: 399 Temperature: 1.050000 Total energy: -968.005579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.005579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.005579 (E_RNA) where: Base-Base interactions energy: -563.524 where: short stacking energy: -236.390 Base-Backbone interact. energy: -1.419 local terms energy: -259.062805 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -55.275 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -67.638 Dist. restrs. and SS energy: -144.000 (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: 399 Temperature: 1.100000 Total energy: -940.114386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.114386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.114386 (E_RNA) where: Base-Base interactions energy: -554.618 where: short stacking energy: -210.411 Base-Backbone interact. energy: -4.188 local terms energy: -237.308609 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: -144.000 (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: 399 Temperature: 1.150000 Total energy: -891.753092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.753092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.153092 (E_RNA) where: Base-Base interactions energy: -520.348 where: short stacking energy: -223.898 Base-Backbone interact. energy: 0.057 local terms energy: -232.862228 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: -138.600 (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: 399 Temperature: 1.200000 Total energy: -920.910902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.910902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.510902 (E_RNA) where: Base-Base interactions energy: -537.098 where: short stacking energy: -241.786 Base-Backbone interact. energy: 2.568 local terms energy: -245.981308 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -58.549 Dist. restrs. and SS energy: -140.400 (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: 399 Temperature: 1.250000 Total energy: -847.272313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.272313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.872313 (E_RNA) where: Base-Base interactions energy: -481.551 where: short stacking energy: -206.065 Base-Backbone interact. energy: -1.011 local terms energy: -224.310478 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: -140.400 (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: 399 Temperature: 1.300000 Total energy: -794.527775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.527775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.927775 (E_RNA) where: Base-Base interactions energy: -463.831 where: short stacking energy: -186.776 Base-Backbone interact. energy: -2.208 local terms energy: -198.888939 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: -129.600 (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: 399 Temperature: 1.350000 Total energy: -790.987316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.987316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.987316 (E_RNA) where: Base-Base interactions energy: -450.220 where: short stacking energy: -191.059 Base-Backbone interact. energy: 0.851 local terms energy: -206.617674 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -57.894 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: -135.000 (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: 400 Temperature: 0.900000 Total energy: -1084.210236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.210236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.810236 (E_RNA) where: Base-Base interactions energy: -649.793 where: short stacking energy: -292.252 Base-Backbone interact. energy: -1.233 local terms energy: -292.784314 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -83.745 Dist. restrs. and SS energy: -140.400 (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: 400 Temperature: 0.950000 Total energy: -1080.451748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.451748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.251748 (E_RNA) where: Base-Base interactions energy: -642.162 where: short stacking energy: -277.257 Base-Backbone interact. energy: -4.106 local terms energy: -291.983517 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -60.281 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -85.014 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1035.496708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.496708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.296708 (E_RNA) where: Base-Base interactions energy: -614.660 where: short stacking energy: -270.923 Base-Backbone interact. energy: -0.511 local terms energy: -278.125988 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -74.847 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -973.615292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.615292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.415292 (E_RNA) where: Base-Base interactions energy: -553.341 where: short stacking energy: -249.274 Base-Backbone interact. energy: 0.263 local terms energy: -278.337854 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -41.819 tors. eta vs tors. theta energy: -67.234 Dist. restrs. and SS energy: -142.200 (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: 400 Temperature: 1.100000 Total energy: -945.673989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.673989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.673989 (E_RNA) where: Base-Base interactions energy: -550.486 where: short stacking energy: -222.588 Base-Backbone interact. energy: -1.963 local terms energy: -249.224934 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -57.376 Dist. restrs. and SS energy: -144.000 (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: 400 Temperature: 1.150000 Total energy: -892.513645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.513645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.513645 (E_RNA) where: Base-Base interactions energy: -510.822 where: short stacking energy: -233.631 Base-Backbone interact. energy: -0.603 local terms energy: -237.087957 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -55.448 Dist. restrs. and SS energy: -144.000 (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: 400 Temperature: 1.200000 Total energy: -914.291503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.291503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.291503 (E_RNA) where: Base-Base interactions energy: -543.979 where: short stacking energy: -241.401 Base-Backbone interact. energy: -0.966 local terms energy: -225.346216 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -65.512 Dist. restrs. and SS energy: -144.000 (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: 400 Temperature: 1.250000 Total energy: -848.912787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.912787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.712787 (E_RNA) where: Base-Base interactions energy: -487.451 where: short stacking energy: -206.758 Base-Backbone interact. energy: -1.307 local terms energy: -217.954324 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: -142.200 (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: 400 Temperature: 1.300000 Total energy: -804.511503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.511503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.911503 (E_RNA) where: Base-Base interactions energy: -462.191 where: short stacking energy: -184.694 Base-Backbone interact. energy: -0.822 local terms energy: -211.898138 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: -129.600 (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: 400 Temperature: 1.350000 Total energy: -792.423836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.423836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.423836 (E_RNA) where: Base-Base interactions energy: -455.932 where: short stacking energy: -192.720 Base-Backbone interact. energy: -0.807 local terms energy: -200.684576 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: -135.000 (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: 401 Temperature: 0.900000 Total energy: -1093.005059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.005059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.005059 (E_RNA) where: Base-Base interactions energy: -652.989 where: short stacking energy: -286.762 Base-Backbone interact. energy: -0.917 local terms energy: -295.098424 where: bonds (distance) C4'-P energy: -56.179 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -66.425 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -76.528 Dist. restrs. and SS energy: -144.000 (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: 401 Temperature: 0.950000 Total energy: -1054.752544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.752544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.752544 (E_RNA) where: Base-Base interactions energy: -622.878 where: short stacking energy: -254.481 Base-Backbone interact. energy: -0.685 local terms energy: -287.189588 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -76.553 Dist. restrs. and SS energy: -144.000 (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: 401 Temperature: 1.000000 Total energy: -1022.746135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.746135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.546135 (E_RNA) where: Base-Base interactions energy: -608.163 where: short stacking energy: -270.400 Base-Backbone interact. energy: 1.672 local terms energy: -274.055087 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -58.858 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -68.901 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -971.852595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.852595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.852595 (E_RNA) where: Base-Base interactions energy: -564.010 where: short stacking energy: -257.438 Base-Backbone interact. energy: 0.234 local terms energy: -264.076595 where: bonds (distance) C4'-P energy: -54.373 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -64.189 Dist. restrs. and SS energy: -144.000 (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: 401 Temperature: 1.100000 Total energy: -917.458523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.458523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.258523 (E_RNA) where: Base-Base interactions energy: -549.321 where: short stacking energy: -227.535 Base-Backbone interact. energy: 0.444 local terms energy: -226.381113 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -59.879 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -944.248520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.248520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.048520 (E_RNA) where: Base-Base interactions energy: -534.391 where: short stacking energy: -235.869 Base-Backbone interact. energy: -1.645 local terms energy: -266.012555 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -71.253 Dist. restrs. and SS energy: -142.200 (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: 401 Temperature: 1.200000 Total energy: -886.149059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.149059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.749059 (E_RNA) where: Base-Base interactions energy: -517.921 where: short stacking energy: -224.590 Base-Backbone interact. energy: -0.008 local terms energy: -227.819806 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: -140.400 (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: 401 Temperature: 1.250000 Total energy: -857.830273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.830273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.830273 (E_RNA) where: Base-Base interactions energy: -464.812 where: short stacking energy: -193.251 Base-Backbone interact. energy: 0.157 local terms energy: -249.175295 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: -144.000 (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: 401 Temperature: 1.300000 Total energy: -809.083981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.083981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.283981 (E_RNA) where: Base-Base interactions energy: -482.855 where: short stacking energy: -215.422 Base-Backbone interact. energy: -1.369 local terms energy: -197.059932 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: -127.800 (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: 401 Temperature: 1.350000 Total energy: -793.469598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.469598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.269598 (E_RNA) where: Base-Base interactions energy: -459.219 where: short stacking energy: -188.434 Base-Backbone interact. energy: 4.083 local terms energy: -196.134585 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: -142.200 (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: 402 Temperature: 0.900000 Total energy: -1102.734586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.734586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.734586 (E_RNA) where: Base-Base interactions energy: -674.290 where: short stacking energy: -280.656 Base-Backbone interact. energy: 1.154 local terms energy: -285.598531 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -61.771 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -78.639 Dist. restrs. and SS energy: -144.000 (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: 402 Temperature: 0.950000 Total energy: -1083.313058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.313058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.313058 (E_RNA) where: Base-Base interactions energy: -665.184 where: short stacking energy: -274.077 Base-Backbone interact. energy: -0.067 local terms energy: -274.061824 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -62.550 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: -144.000 (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: 402 Temperature: 1.000000 Total energy: -1004.214536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.214536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.214536 (E_RNA) where: Base-Base interactions energy: -599.704 where: short stacking energy: -258.295 Base-Backbone interact. energy: -0.326 local terms energy: -260.185049 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -64.848 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -992.472700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.472700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.072700 (E_RNA) where: Base-Base interactions energy: -582.932 where: short stacking energy: -257.904 Base-Backbone interact. energy: -0.724 local terms energy: -268.416107 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -73.588 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -943.181636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.181636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.181636 (E_RNA) where: Base-Base interactions energy: -550.854 where: short stacking energy: -229.179 Base-Backbone interact. energy: -2.470 local terms energy: -245.857390 where: bonds (distance) C4'-P energy: -56.928 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: -144.000 (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: 402 Temperature: 1.150000 Total energy: -878.777205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.777205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.577205 (E_RNA) where: Base-Base interactions energy: -509.858 where: short stacking energy: -201.131 Base-Backbone interact. energy: 2.097 local terms energy: -228.816321 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: -142.200 (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: 402 Temperature: 1.200000 Total energy: -887.704578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.704578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.704578 (E_RNA) where: Base-Base interactions energy: -506.840 where: short stacking energy: -233.230 Base-Backbone interact. energy: -1.151 local terms energy: -235.713280 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -62.952 Dist. restrs. and SS energy: -144.000 (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: 402 Temperature: 1.250000 Total energy: -833.374413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.374413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.374413 (E_RNA) where: Base-Base interactions energy: -464.920 where: short stacking energy: -190.939 Base-Backbone interact. energy: -1.777 local terms energy: -222.676699 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: -144.000 (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: 402 Temperature: 1.300000 Total energy: -815.117067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.117067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.917067 (E_RNA) where: Base-Base interactions energy: -476.010 where: short stacking energy: -204.549 Base-Backbone interact. energy: 2.584 local terms energy: -217.490173 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: -124.200 (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: 402 Temperature: 1.350000 Total energy: -764.219637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.219637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.019637 (E_RNA) where: Base-Base interactions energy: -439.464 where: short stacking energy: -187.870 Base-Backbone interact. energy: -0.759 local terms energy: -181.797037 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: -142.200 (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: 403 Temperature: 0.900000 Total energy: -1094.944261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.944261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.744261 (E_RNA) where: Base-Base interactions energy: -650.260 where: short stacking energy: -272.630 Base-Backbone interact. energy: -0.019 local terms energy: -302.465704 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -43.823 tors. eta vs tors. theta energy: -76.389 Dist. restrs. and SS energy: -142.200 (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: 403 Temperature: 0.950000 Total energy: -1056.896650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.896650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.096650 (E_RNA) where: Base-Base interactions energy: -635.578 where: short stacking energy: -271.864 Base-Backbone interact. energy: -3.034 local terms energy: -281.485064 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -78.684 Dist. restrs. and SS energy: -136.800 (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: 403 Temperature: 1.000000 Total energy: -1004.782269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.782269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.782269 (E_RNA) where: Base-Base interactions energy: -601.348 where: short stacking energy: -272.867 Base-Backbone interact. energy: -1.233 local terms energy: -258.200692 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -63.920 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -975.750455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.750455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.550455 (E_RNA) where: Base-Base interactions energy: -558.609 where: short stacking energy: -248.801 Base-Backbone interact. energy: -0.330 local terms energy: -274.611194 where: bonds (distance) C4'-P energy: -55.505 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -73.545 Dist. restrs. and SS energy: -142.200 (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: 403 Temperature: 1.100000 Total energy: -943.762296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.762296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.562296 (E_RNA) where: Base-Base interactions energy: -541.926 where: short stacking energy: -228.207 Base-Backbone interact. energy: -2.424 local terms energy: -257.212123 where: bonds (distance) C4'-P energy: -58.803 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -61.132 Dist. restrs. and SS energy: -142.200 (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: 403 Temperature: 1.150000 Total energy: -860.297443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.297443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.497443 (E_RNA) where: Base-Base interactions energy: -510.335 where: short stacking energy: -206.226 Base-Backbone interact. energy: 5.033 local terms energy: -218.194844 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: -136.800 (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: 403 Temperature: 1.200000 Total energy: -880.456409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.456409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.856409 (E_RNA) where: Base-Base interactions energy: -510.279 where: short stacking energy: -210.198 Base-Backbone interact. energy: -2.065 local terms energy: -229.511832 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -61.202 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: -138.600 (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: 403 Temperature: 1.250000 Total energy: -855.730970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.730970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.530970 (E_RNA) where: Base-Base interactions energy: -479.869 where: short stacking energy: -219.762 Base-Backbone interact. energy: -2.116 local terms energy: -249.545874 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -58.153 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: -124.200 (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: 403 Temperature: 1.300000 Total energy: -836.057820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.057820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.657820 (E_RNA) where: Base-Base interactions energy: -480.311 where: short stacking energy: -202.018 Base-Backbone interact. energy: 0.699 local terms energy: -216.045635 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: -140.400 (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: -805.037039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.037039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.637039 (E_RNA) where: Base-Base interactions energy: -444.506 where: short stacking energy: -189.949 Base-Backbone interact. energy: -0.714 local terms energy: -219.417588 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: -140.400 (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: 404 Temperature: 0.900000 Total energy: -1106.374767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.374767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.374767 (E_RNA) where: Base-Base interactions energy: -657.823 where: short stacking energy: -268.338 Base-Backbone interact. energy: -2.132 local terms energy: -302.419475 where: bonds (distance) C4'-P energy: -55.999 bonds (distance) P-C4' energy: -59.348 flat angles C4'-P-C4' energy: -65.961 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -79.782 Dist. restrs. and SS energy: -144.000 (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: 404 Temperature: 0.950000 Total energy: -1068.078047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.078047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.678047 (E_RNA) where: Base-Base interactions energy: -647.876 where: short stacking energy: -276.259 Base-Backbone interact. energy: -1.374 local terms energy: -278.428009 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -85.847 Dist. restrs. and SS energy: -140.400 (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: 404 Temperature: 1.000000 Total energy: -988.890541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.890541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.890541 (E_RNA) where: Base-Base interactions energy: -575.035 where: short stacking energy: -244.895 Base-Backbone interact. energy: -1.020 local terms energy: -268.835179 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -46.719 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: -144.000 (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: 404 Temperature: 1.050000 Total energy: -953.772930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.772930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.772930 (E_RNA) where: Base-Base interactions energy: -553.085 where: short stacking energy: -237.705 Base-Backbone interact. energy: 1.950 local terms energy: -258.638133 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: -144.000 (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: 404 Temperature: 1.100000 Total energy: -949.429708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.429708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.029708 (E_RNA) where: Base-Base interactions energy: -562.029 where: short stacking energy: -253.393 Base-Backbone interact. energy: 1.638 local terms energy: -248.638609 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -68.179 Dist. restrs. and SS energy: -140.400 (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: 404 Temperature: 1.150000 Total energy: -899.446436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.446436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.446436 (E_RNA) where: Base-Base interactions energy: -529.604 where: short stacking energy: -213.348 Base-Backbone interact. energy: 0.323 local terms energy: -226.165922 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: -144.000 (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: 404 Temperature: 1.200000 Total energy: -879.591226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.591226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.191226 (E_RNA) where: Base-Base interactions energy: -483.241 where: short stacking energy: -209.811 Base-Backbone interact. energy: -0.808 local terms energy: -255.141726 where: bonds (distance) C4'-P energy: -56.642 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -60.683 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -57.261 Dist. restrs. and SS energy: -140.400 (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: 404 Temperature: 1.250000 Total energy: -830.651655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.651655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.051655 (E_RNA) where: Base-Base interactions energy: -488.625 where: short stacking energy: -191.161 Base-Backbone interact. energy: -1.919 local terms energy: -210.507359 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -805.725943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.725943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.125943 (E_RNA) where: Base-Base interactions energy: -459.290 where: short stacking energy: -206.667 Base-Backbone interact. energy: -2.321 local terms energy: -205.514742 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: -138.600 (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: 404 Temperature: 1.350000 Total energy: -786.988209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.988209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.588209 (E_RNA) where: Base-Base interactions energy: -448.212 where: short stacking energy: -184.216 Base-Backbone interact. energy: 0.243 local terms energy: -198.619063 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: -140.400 (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: 405 Temperature: 0.900000 Total energy: -1106.166838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.166838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.166838 (E_RNA) where: Base-Base interactions energy: -681.951 where: short stacking energy: -265.446 Base-Backbone interact. energy: -1.060 local terms energy: -279.156264 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -40.943 tors. eta vs tors. theta energy: -75.152 Dist. restrs. and SS energy: -144.000 (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: 405 Temperature: 0.950000 Total energy: -1087.735331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.735331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.735331 (E_RNA) where: Base-Base interactions energy: -655.535 where: short stacking energy: -290.095 Base-Backbone interact. energy: -3.617 local terms energy: -284.583284 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -84.838 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -987.392997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.392997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.192997 (E_RNA) where: Base-Base interactions energy: -584.773 where: short stacking energy: -244.543 Base-Backbone interact. energy: -0.228 local terms energy: -260.191762 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -64.992 Dist. restrs. and SS energy: -142.200 (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: 405 Temperature: 1.050000 Total energy: -945.319545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.319545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.719545 (E_RNA) where: Base-Base interactions energy: -560.339 where: short stacking energy: -237.742 Base-Backbone interact. energy: -1.602 local terms energy: -244.778687 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -54.152 Dist. restrs. and SS energy: -138.600 (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: 405 Temperature: 1.100000 Total energy: -941.382260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.382260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.182260 (E_RNA) where: Base-Base interactions energy: -554.739 where: short stacking energy: -250.651 Base-Backbone interact. energy: 1.916 local terms energy: -246.358802 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -59.424 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -70.689 Dist. restrs. and SS energy: -142.200 (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: 405 Temperature: 1.150000 Total energy: -869.902655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.902655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.702655 (E_RNA) where: Base-Base interactions energy: -522.429 where: short stacking energy: -216.402 Base-Backbone interact. energy: -0.772 local terms energy: -204.501674 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -895.858575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.858575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.458575 (E_RNA) where: Base-Base interactions energy: -523.419 where: short stacking energy: -209.328 Base-Backbone interact. energy: -1.579 local terms energy: -230.461026 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -54.226 Dist. restrs. and SS energy: -140.400 (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: 405 Temperature: 1.250000 Total energy: -829.314526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.314526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.914526 (E_RNA) where: Base-Base interactions energy: -474.147 where: short stacking energy: -197.071 Base-Backbone interact. energy: 1.911 local terms energy: -216.678951 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: -140.400 (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: 405 Temperature: 1.300000 Total energy: -826.716101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.716101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.716101 (E_RNA) where: Base-Base interactions energy: -464.896 where: short stacking energy: -198.000 Base-Backbone interact. energy: 3.315 local terms energy: -239.135063 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: -126.000 (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: 405 Temperature: 1.350000 Total energy: -799.745876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.745876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.745876 (E_RNA) where: Base-Base interactions energy: -462.343 where: short stacking energy: -194.908 Base-Backbone interact. energy: -0.980 local terms energy: -192.422795 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: -144.000 (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: -1089.184447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.184447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.784447 (E_RNA) where: Base-Base interactions energy: -654.059 where: short stacking energy: -287.634 Base-Backbone interact. energy: -3.102 local terms energy: -291.623944 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -87.204 Dist. restrs. and SS energy: -140.400 (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: 406 Temperature: 0.950000 Total energy: -1089.748762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.748762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.348762 (E_RNA) where: Base-Base interactions energy: -660.936 where: short stacking energy: -282.387 Base-Backbone interact. energy: -0.397 local terms energy: -288.015232 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -45.315 tors. eta vs tors. theta energy: -82.587 Dist. restrs. and SS energy: -140.400 (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: 406 Temperature: 1.000000 Total energy: -1016.694209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.694209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.694209 (E_RNA) where: Base-Base interactions energy: -589.580 where: short stacking energy: -268.096 Base-Backbone interact. energy: -0.694 local terms energy: -282.419832 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -59.225 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -74.403 Dist. restrs. and SS energy: -144.000 (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: 406 Temperature: 1.050000 Total energy: -944.715136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.715136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.515136 (E_RNA) where: Base-Base interactions energy: -546.834 where: short stacking energy: -250.830 Base-Backbone interact. energy: 2.446 local terms energy: -258.127685 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -58.059 Dist. restrs. and SS energy: -142.200 (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: 406 Temperature: 1.100000 Total energy: -937.762433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.762433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.562433 (E_RNA) where: Base-Base interactions energy: -520.651 where: short stacking energy: -239.515 Base-Backbone interact. energy: -3.276 local terms energy: -271.634711 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -59.716 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -67.104 Dist. restrs. and SS energy: -142.200 (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: 406 Temperature: 1.150000 Total energy: -887.647252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.647252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.047252 (E_RNA) where: Base-Base interactions energy: -508.747 where: short stacking energy: -206.295 Base-Backbone interact. energy: -1.416 local terms energy: -238.884083 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -57.703 Dist. restrs. and SS energy: -138.600 (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: 406 Temperature: 1.200000 Total energy: -912.253729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.253729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.253729 (E_RNA) where: Base-Base interactions energy: -537.064 where: short stacking energy: -215.704 Base-Backbone interact. energy: -0.213 local terms energy: -230.976689 where: bonds (distance) C4'-P energy: -51.617 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -61.216 Dist. restrs. and SS energy: -144.000 (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: 406 Temperature: 1.250000 Total energy: -867.016876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.016876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.616876 (E_RNA) where: Base-Base interactions energy: -499.671 where: short stacking energy: -208.384 Base-Backbone interact. energy: -0.711 local terms energy: -226.234985 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: -140.400 (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: 406 Temperature: 1.300000 Total energy: -801.417877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.417877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.417877 (E_RNA) where: Base-Base interactions energy: -449.926 where: short stacking energy: -183.272 Base-Backbone interact. energy: -1.606 local terms energy: -205.886734 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: -144.000 (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: 406 Temperature: 1.350000 Total energy: -774.594711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.594711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.394711 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -193.791 Base-Backbone interact. energy: -1.315 local terms energy: -227.208993 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: -124.200 (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: 407 Temperature: 0.900000 Total energy: -1107.529939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.529939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.529939 (E_RNA) where: Base-Base interactions energy: -676.269 where: short stacking energy: -280.414 Base-Backbone interact. energy: -2.787 local terms energy: -284.474166 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -82.683 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1074.520021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.520021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.120021 (E_RNA) where: Base-Base interactions energy: -648.183 where: short stacking energy: -275.852 Base-Backbone interact. energy: -2.217 local terms energy: -283.720086 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -65.390 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -79.740 Dist. restrs. and SS energy: -140.400 (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: 407 Temperature: 1.000000 Total energy: -1008.883662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.883662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.883662 (E_RNA) where: Base-Base interactions energy: -582.932 where: short stacking energy: -270.148 Base-Backbone interact. energy: -0.530 local terms energy: -281.421762 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -65.527 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -72.444 Dist. restrs. and SS energy: -144.000 (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: 407 Temperature: 1.050000 Total energy: -958.524105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.524105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.324105 (E_RNA) where: Base-Base interactions energy: -571.882 where: short stacking energy: -239.720 Base-Backbone interact. energy: -2.849 local terms energy: -241.593660 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -56.578 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -55.709 Dist. restrs. and SS energy: -142.200 (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: 407 Temperature: 1.100000 Total energy: -954.682632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.682632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.082632 (E_RNA) where: Base-Base interactions energy: -583.537 where: short stacking energy: -257.474 Base-Backbone interact. energy: -2.093 local terms energy: -230.452440 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -69.249 Dist. restrs. and SS energy: -138.600 (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: 407 Temperature: 1.150000 Total energy: -936.121639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.121639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.321639 (E_RNA) where: Base-Base interactions energy: -552.493 where: short stacking energy: -236.425 Base-Backbone interact. energy: -0.560 local terms energy: -246.269525 where: bonds (distance) C4'-P energy: -55.003 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -47.535 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: -136.800 (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: 407 Temperature: 1.200000 Total energy: -879.258274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.258274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.258274 (E_RNA) where: Base-Base interactions energy: -505.008 where: short stacking energy: -207.523 Base-Backbone interact. energy: -1.276 local terms energy: -228.974237 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: -144.000 (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: 407 Temperature: 1.250000 Total energy: -849.167316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.167316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.167316 (E_RNA) where: Base-Base interactions energy: -475.192 where: short stacking energy: -205.192 Base-Backbone interact. energy: -1.478 local terms energy: -228.497863 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: -144.000 (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: 407 Temperature: 1.300000 Total energy: -807.975357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.975357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.575357 (E_RNA) where: Base-Base interactions energy: -468.658 where: short stacking energy: -212.931 Base-Backbone interact. energy: 0.313 local terms energy: -199.229934 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: -140.400 (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: 407 Temperature: 1.350000 Total energy: -745.136995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.136995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.336995 (E_RNA) where: Base-Base interactions energy: -399.874 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.216 local terms energy: -217.247114 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: -127.800 (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: 408 Temperature: 0.900000 Total energy: -1106.692092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.692092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.292092 (E_RNA) where: Base-Base interactions energy: -672.340 where: short stacking energy: -271.586 Base-Backbone interact. energy: -0.917 local terms energy: -293.035145 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -84.098 Dist. restrs. and SS energy: -140.400 (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: 408 Temperature: 0.950000 Total energy: -1093.534701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.534701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.334701 (E_RNA) where: Base-Base interactions energy: -648.668 where: short stacking energy: -270.773 Base-Backbone interact. energy: -3.187 local terms energy: -299.479666 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -59.765 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -80.860 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -988.334585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.334585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.134585 (E_RNA) where: Base-Base interactions energy: -572.999 where: short stacking energy: -261.655 Base-Backbone interact. energy: -2.110 local terms energy: -271.025981 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -71.097 Dist. restrs. and SS energy: -142.200 (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: 408 Temperature: 1.050000 Total energy: -944.009987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.009987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.009987 (E_RNA) where: Base-Base interactions energy: -542.400 where: short stacking energy: -242.854 Base-Backbone interact. energy: -0.013 local terms energy: -257.597175 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -64.990 Dist. restrs. and SS energy: -144.000 (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: 408 Temperature: 1.100000 Total energy: -943.406410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.406410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.406410 (E_RNA) where: Base-Base interactions energy: -552.829 where: short stacking energy: -223.537 Base-Backbone interact. energy: -0.647 local terms energy: -245.929542 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: -144.000 (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: 408 Temperature: 1.150000 Total energy: -942.063247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.063247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.663247 (E_RNA) where: Base-Base interactions energy: -545.510 where: short stacking energy: -228.012 Base-Backbone interact. energy: -3.580 local terms energy: -252.573129 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -54.719 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: -140.400 (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: -865.914713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.914713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.714713 (E_RNA) where: Base-Base interactions energy: -476.894 where: short stacking energy: -190.848 Base-Backbone interact. energy: 0.264 local terms energy: -247.084904 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -852.989317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.989317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.589317 (E_RNA) where: Base-Base interactions energy: -504.200 where: short stacking energy: -199.126 Base-Backbone interact. energy: -1.774 local terms energy: -206.615022 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: -140.400 (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: 408 Temperature: 1.300000 Total energy: -803.136900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.136900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.736900 (E_RNA) where: Base-Base interactions energy: -442.759 where: short stacking energy: -189.851 Base-Backbone interact. energy: -1.091 local terms energy: -218.886635 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: -140.400 (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: 408 Temperature: 1.350000 Total energy: -748.735160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.735160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.735160 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.057 local terms energy: -204.535280 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -48.380 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: -126.000 (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: 409 Temperature: 0.900000 Total energy: -1092.560102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.560102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.560102 (E_RNA) where: Base-Base interactions energy: -662.797 where: short stacking energy: -279.091 Base-Backbone interact. energy: -1.907 local terms energy: -283.855808 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -59.959 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -75.992 Dist. restrs. and SS energy: -144.000 (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: 409 Temperature: 0.950000 Total energy: -1107.983447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.983447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.783447 (E_RNA) where: Base-Base interactions energy: -675.654 where: short stacking energy: -280.760 Base-Backbone interact. energy: -1.444 local terms energy: -288.685510 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -81.918 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -984.797488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.797488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.797488 (E_RNA) where: Base-Base interactions energy: -573.144 where: short stacking energy: -256.969 Base-Backbone interact. energy: 1.335 local terms energy: -268.988871 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -73.308 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -968.892096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.892096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.692096 (E_RNA) where: Base-Base interactions energy: -571.148 where: short stacking energy: -249.260 Base-Backbone interact. energy: -1.298 local terms energy: -254.246043 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -55.968 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -932.156922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.156922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.756922 (E_RNA) where: Base-Base interactions energy: -539.651 where: short stacking energy: -246.464 Base-Backbone interact. energy: -2.025 local terms energy: -250.080477 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -65.757 Dist. restrs. and SS energy: -140.400 (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: 409 Temperature: 1.150000 Total energy: -947.580733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.580733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.180733 (E_RNA) where: Base-Base interactions energy: -554.736 where: short stacking energy: -241.717 Base-Backbone interact. energy: 0.120 local terms energy: -252.564670 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -62.608 Dist. restrs. and SS energy: -140.400 (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: 409 Temperature: 1.200000 Total energy: -886.350769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.350769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.350769 (E_RNA) where: Base-Base interactions energy: -511.973 where: short stacking energy: -222.448 Base-Backbone interact. energy: 0.191 local terms energy: -230.568906 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: -144.000 (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: 409 Temperature: 1.250000 Total energy: -838.614557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.614557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.614557 (E_RNA) where: Base-Base interactions energy: -472.729 where: short stacking energy: -196.555 Base-Backbone interact. energy: -0.831 local terms energy: -221.054644 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: -144.000 (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: 409 Temperature: 1.300000 Total energy: -842.935840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.935840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.935840 (E_RNA) where: Base-Base interactions energy: -478.923 where: short stacking energy: -182.120 Base-Backbone interact. energy: 2.121 local terms energy: -231.133683 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: -135.000 (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: 409 Temperature: 1.350000 Total energy: -767.153341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.153341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.953341 (E_RNA) where: Base-Base interactions energy: -438.601 where: short stacking energy: -184.458 Base-Backbone interact. energy: -0.122 local terms energy: -204.230290 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: -124.200 (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: 410 Temperature: 0.900000 Total energy: -1101.735218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.735218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.735218 (E_RNA) where: Base-Base interactions energy: -661.632 where: short stacking energy: -272.353 Base-Backbone interact. energy: -1.653 local terms energy: -294.449669 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -63.890 flat angles P-C4'-P energy: -45.209 tors. eta vs tors. theta energy: -78.577 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1041.487113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.487113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.087113 (E_RNA) where: Base-Base interactions energy: -628.163 where: short stacking energy: -265.475 Base-Backbone interact. energy: 2.292 local terms energy: -275.215717 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -57.414 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -68.071 Dist. restrs. and SS energy: -140.400 (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: 410 Temperature: 1.000000 Total energy: -979.127486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.127486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.927486 (E_RNA) where: Base-Base interactions energy: -571.020 where: short stacking energy: -257.317 Base-Backbone interact. energy: -1.007 local terms energy: -264.900383 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -65.647 Dist. restrs. and SS energy: -142.200 (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: 410 Temperature: 1.050000 Total energy: -1021.991919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.991919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.991919 (E_RNA) where: Base-Base interactions energy: -619.870 where: short stacking energy: -263.074 Base-Backbone interact. energy: 1.606 local terms energy: -259.727821 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -45.684 tors. eta vs tors. theta energy: -63.430 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -922.159812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.159812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.759812 (E_RNA) where: Base-Base interactions energy: -530.195 where: short stacking energy: -247.612 Base-Backbone interact. energy: -1.773 local terms energy: -249.791419 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -57.014 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -62.107 Dist. restrs. and SS energy: -140.400 (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: 410 Temperature: 1.150000 Total energy: -928.132170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.132170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.732170 (E_RNA) where: Base-Base interactions energy: -541.134 where: short stacking energy: -231.329 Base-Backbone interact. energy: 1.890 local terms energy: -248.488028 where: bonds (distance) C4'-P energy: -54.598 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -54.532 Dist. restrs. and SS energy: -140.400 (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: 410 Temperature: 1.200000 Total energy: -883.065306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.065306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.465306 (E_RNA) where: Base-Base interactions energy: -492.517 where: short stacking energy: -197.950 Base-Backbone interact. energy: -0.680 local terms energy: -251.268095 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -57.328 Dist. restrs. and SS energy: -138.600 (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: 410 Temperature: 1.250000 Total energy: -861.764347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.764347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.164347 (E_RNA) where: Base-Base interactions energy: -509.130 where: short stacking energy: -202.351 Base-Backbone interact. energy: -0.533 local terms energy: -213.500867 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -862.143154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.143154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.943154 (E_RNA) where: Base-Base interactions energy: -505.822 where: short stacking energy: -219.366 Base-Backbone interact. energy: -0.844 local terms energy: -213.276460 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: -142.200 (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: 410 Temperature: 1.350000 Total energy: -724.013672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.013672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.213672 (E_RNA) where: Base-Base interactions energy: -424.086 where: short stacking energy: -184.828 Base-Backbone interact. energy: 1.447 local terms energy: -182.574455 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -27.648 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: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1108.079531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.079531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.879531 (E_RNA) where: Base-Base interactions energy: -675.842 where: short stacking energy: -291.144 Base-Backbone interact. energy: -0.914 local terms energy: -289.124357 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -61.930 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -79.779 Dist. restrs. and SS energy: -142.200 (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: 411 Temperature: 0.950000 Total energy: -1033.979255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.979255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.979255 (E_RNA) where: Base-Base interactions energy: -621.156 where: short stacking energy: -257.660 Base-Backbone interact. energy: -1.808 local terms energy: -267.015187 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -69.638 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1002.736672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.736672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.536672 (E_RNA) where: Base-Base interactions energy: -595.844 where: short stacking energy: -270.467 Base-Backbone interact. energy: -1.280 local terms energy: -263.412784 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -43.182 tors. eta vs tors. theta energy: -61.753 Dist. restrs. and SS energy: -142.200 (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: 411 Temperature: 1.050000 Total energy: -993.746832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.746832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.746832 (E_RNA) where: Base-Base interactions energy: -595.660 where: short stacking energy: -257.191 Base-Backbone interact. energy: -0.430 local terms energy: -253.656846 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -67.165 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -931.689622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.689622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.489622 (E_RNA) where: Base-Base interactions energy: -538.833 where: short stacking energy: -238.809 Base-Backbone interact. energy: 1.173 local terms energy: -251.829235 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -61.586 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -946.927945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.927945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.127945 (E_RNA) where: Base-Base interactions energy: -548.645 where: short stacking energy: -236.644 Base-Backbone interact. energy: 0.192 local terms energy: -261.675550 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -68.534 Dist. restrs. and SS energy: -136.800 (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: 411 Temperature: 1.200000 Total energy: -892.593051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.593051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.393051 (E_RNA) where: Base-Base interactions energy: -515.661 where: short stacking energy: -215.007 Base-Backbone interact. energy: -2.328 local terms energy: -232.403789 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -888.292475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.292475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.692475 (E_RNA) where: Base-Base interactions energy: -531.175 where: short stacking energy: -231.016 Base-Backbone interact. energy: -3.009 local terms energy: -215.508874 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -60.838 Dist. restrs. and SS energy: -138.600 (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: 411 Temperature: 1.300000 Total energy: -841.959126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.959126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.959126 (E_RNA) where: Base-Base interactions energy: -491.213 where: short stacking energy: -191.596 Base-Backbone interact. energy: -1.548 local terms energy: -205.198156 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -59.125 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: -144.000 (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: 411 Temperature: 1.350000 Total energy: -744.810492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.810492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.010492 (E_RNA) where: Base-Base interactions energy: -432.261 where: short stacking energy: -177.884 Base-Backbone interact. energy: -0.705 local terms energy: -184.044488 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: -127.800 (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: 412 Temperature: 0.900000 Total energy: -1109.629600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.629600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.429600 (E_RNA) where: Base-Base interactions energy: -676.806 where: short stacking energy: -288.397 Base-Backbone interact. energy: -1.241 local terms energy: -289.381999 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -61.090 flat angles C4'-P-C4' energy: -59.413 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -80.637 Dist. restrs. and SS energy: -142.200 (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: 412 Temperature: 0.950000 Total energy: -1051.428710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.428710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.428710 (E_RNA) where: Base-Base interactions energy: -617.064 where: short stacking energy: -261.469 Base-Backbone interact. energy: -0.523 local terms energy: -289.841070 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -73.009 Dist. restrs. and SS energy: -144.000 (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: 412 Temperature: 1.000000 Total energy: -1005.746297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.746297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.146297 (E_RNA) where: Base-Base interactions energy: -611.396 where: short stacking energy: -261.140 Base-Backbone interact. energy: -1.132 local terms energy: -254.617535 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -63.665 Dist. restrs. and SS energy: -138.600 (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: 412 Temperature: 1.050000 Total energy: -983.000910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.000910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.600910 (E_RNA) where: Base-Base interactions energy: -583.893 where: short stacking energy: -262.010 Base-Backbone interact. energy: -0.027 local terms energy: -258.680728 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -62.356 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -63.067 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -957.785480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.785480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.785480 (E_RNA) where: Base-Base interactions energy: -570.539 where: short stacking energy: -261.571 Base-Backbone interact. energy: 0.477 local terms energy: -243.722959 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -63.413 Dist. restrs. and SS energy: -144.000 (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: 412 Temperature: 1.150000 Total energy: -939.343152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.343152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.943152 (E_RNA) where: Base-Base interactions energy: -550.559 where: short stacking energy: -238.224 Base-Backbone interact. energy: 1.463 local terms energy: -249.846939 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -66.626 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -915.947997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.947997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.747997 (E_RNA) where: Base-Base interactions energy: -546.213 where: short stacking energy: -246.659 Base-Backbone interact. energy: -1.117 local terms energy: -226.417986 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -70.263 Dist. restrs. and SS energy: -142.200 (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: 412 Temperature: 1.250000 Total energy: -876.225392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.225392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.225392 (E_RNA) where: Base-Base interactions energy: -493.928 where: short stacking energy: -216.423 Base-Backbone interact. energy: 0.679 local terms energy: -238.976577 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -61.145 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: -144.000 (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: 412 Temperature: 1.300000 Total energy: -799.466866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.466866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.466866 (E_RNA) where: Base-Base interactions energy: -441.374 where: short stacking energy: -175.186 Base-Backbone interact. energy: -0.573 local terms energy: -213.520831 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: -144.000 (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: 412 Temperature: 1.350000 Total energy: -767.156941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.156941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.556941 (E_RNA) where: Base-Base interactions energy: -444.700 where: short stacking energy: -181.643 Base-Backbone interact. energy: -1.938 local terms energy: -181.919419 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: -138.600 (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: -1124.528416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.528416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.128416 (E_RNA) where: Base-Base interactions energy: -671.284 where: short stacking energy: -280.454 Base-Backbone interact. energy: -0.647 local terms energy: -312.196995 where: bonds (distance) C4'-P energy: -66.635 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -43.334 tors. eta vs tors. theta energy: -81.736 Dist. restrs. and SS energy: -140.400 (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: 413 Temperature: 0.950000 Total energy: -1053.588388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.588388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.588388 (E_RNA) where: Base-Base interactions energy: -627.197 where: short stacking energy: -259.495 Base-Backbone interact. energy: -1.884 local terms energy: -280.506631 where: bonds (distance) C4'-P energy: -57.519 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -68.207 Dist. restrs. and SS energy: -144.000 (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: 413 Temperature: 1.000000 Total energy: -1057.706795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.706795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.306795 (E_RNA) where: Base-Base interactions energy: -652.943 where: short stacking energy: -282.807 Base-Backbone interact. energy: 7.975 local terms energy: -272.339229 where: bonds (distance) C4'-P energy: -57.017 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -73.260 Dist. restrs. and SS energy: -140.400 (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: 413 Temperature: 1.050000 Total energy: -983.328795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.328795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.128795 (E_RNA) where: Base-Base interactions energy: -588.337 where: short stacking energy: -245.506 Base-Backbone interact. energy: -0.182 local terms energy: -252.610136 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -69.978 Dist. restrs. and SS energy: -142.200 (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: 413 Temperature: 1.100000 Total energy: -964.970579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.970579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.770579 (E_RNA) where: Base-Base interactions energy: -575.385 where: short stacking energy: -247.771 Base-Backbone interact. energy: 0.937 local terms energy: -248.322732 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -71.537 Dist. restrs. and SS energy: -142.200 (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: 413 Temperature: 1.150000 Total energy: -934.554724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.554724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.554724 (E_RNA) where: Base-Base interactions energy: -542.621 where: short stacking energy: -245.732 Base-Backbone interact. energy: -1.252 local terms energy: -246.682203 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -67.014 Dist. restrs. and SS energy: -144.000 (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: 413 Temperature: 1.200000 Total energy: -902.552654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.552654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.552654 (E_RNA) where: Base-Base interactions energy: -532.161 where: short stacking energy: -230.479 Base-Backbone interact. energy: -0.952 local terms energy: -225.439293 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -62.793 Dist. restrs. and SS energy: -144.000 (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: 413 Temperature: 1.250000 Total energy: -846.145064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.145064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.745064 (E_RNA) where: Base-Base interactions energy: -492.005 where: short stacking energy: -200.801 Base-Backbone interact. energy: -0.483 local terms energy: -213.256433 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: -140.400 (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: 413 Temperature: 1.300000 Total energy: -828.665805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.665805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.265805 (E_RNA) where: Base-Base interactions energy: -470.331 where: short stacking energy: -197.792 Base-Backbone interact. energy: -0.450 local terms energy: -217.485319 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: -140.400 (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: 413 Temperature: 1.350000 Total energy: -767.935847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.935847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.935847 (E_RNA) where: Base-Base interactions energy: -445.370 where: short stacking energy: -173.148 Base-Backbone interact. energy: 2.072 local terms energy: -180.637302 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: -144.000 (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: 414 Temperature: 0.900000 Total energy: -1106.547653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.547653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.547653 (E_RNA) where: Base-Base interactions energy: -670.596 where: short stacking energy: -275.651 Base-Backbone interact. energy: -2.161 local terms energy: -289.790409 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -80.575 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1061.411481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.411481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.211481 (E_RNA) where: Base-Base interactions energy: -639.819 where: short stacking energy: -291.314 Base-Backbone interact. energy: -2.035 local terms energy: -277.357858 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -72.660 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1041.662217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.662217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.662217 (E_RNA) where: Base-Base interactions energy: -635.740 where: short stacking energy: -270.115 Base-Backbone interact. energy: -1.839 local terms energy: -260.083943 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -77.427 Dist. restrs. and SS energy: -144.000 (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: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -950.178894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.178894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.978894 (E_RNA) where: Base-Base interactions energy: -553.529 where: short stacking energy: -240.523 Base-Backbone interact. energy: -1.073 local terms energy: -253.376752 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: -142.200 (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: 414 Temperature: 1.100000 Total energy: -961.827416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.827416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.627416 (E_RNA) where: Base-Base interactions energy: -567.735 where: short stacking energy: -253.512 Base-Backbone interact. energy: -3.203 local terms energy: -248.689233 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -64.325 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -948.875387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.875387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.875387 (E_RNA) where: Base-Base interactions energy: -551.057 where: short stacking energy: -244.802 Base-Backbone interact. energy: -1.247 local terms energy: -261.571440 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -64.194 Dist. restrs. and SS energy: -135.000 (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: 414 Temperature: 1.200000 Total energy: -862.735302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.735302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.535302 (E_RNA) where: Base-Base interactions energy: -480.760 where: short stacking energy: -198.718 Base-Backbone interact. energy: -0.230 local terms energy: -239.545569 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -55.245 Dist. restrs. and SS energy: -142.200 (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: 414 Temperature: 1.250000 Total energy: -842.183326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.183326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.983326 (E_RNA) where: Base-Base interactions energy: -478.911 where: short stacking energy: -208.482 Base-Backbone interact. energy: -0.713 local terms energy: -220.359907 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: -142.200 (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: 414 Temperature: 1.300000 Total energy: -838.385154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.385154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.185154 (E_RNA) where: Base-Base interactions energy: -474.682 where: short stacking energy: -201.192 Base-Backbone interact. energy: -0.745 local terms energy: -220.758770 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: -142.200 (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: 414 Temperature: 1.350000 Total energy: -790.867525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.867525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.067525 (E_RNA) where: Base-Base interactions energy: -452.237 where: short stacking energy: -187.276 Base-Backbone interact. energy: -1.785 local terms energy: -200.045091 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: -136.800 (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: 415 Temperature: 0.900000 Total energy: -1107.039923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.039923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.639923 (E_RNA) where: Base-Base interactions energy: -663.408 where: short stacking energy: -272.570 Base-Backbone interact. energy: -2.448 local terms energy: -300.784376 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -61.044 flat angles C4'-P-C4' energy: -58.373 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -80.531 Dist. restrs. and SS energy: -140.400 (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: 415 Temperature: 0.950000 Total energy: -1053.190127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.190127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.990127 (E_RNA) where: Base-Base interactions energy: -642.959 where: short stacking energy: -276.476 Base-Backbone interact. energy: -0.541 local terms energy: -267.490531 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -74.538 Dist. restrs. and SS energy: -142.200 (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: 415 Temperature: 1.000000 Total energy: -1058.375562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.375562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.375562 (E_RNA) where: Base-Base interactions energy: -643.850 where: short stacking energy: -262.479 Base-Backbone interact. energy: -2.273 local terms energy: -268.253023 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -75.848 Dist. restrs. and SS energy: -144.000 (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: 415 Temperature: 1.050000 Total energy: -959.423050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.423050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.423050 (E_RNA) where: Base-Base interactions energy: -550.379 where: short stacking energy: -244.997 Base-Backbone interact. energy: 2.134 local terms energy: -267.178313 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -59.511 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -41.169 tors. eta vs tors. theta energy: -61.381 Dist. restrs. and SS energy: -144.000 (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: 415 Temperature: 1.100000 Total energy: -936.823421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.823421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.623421 (E_RNA) where: Base-Base interactions energy: -535.615 where: short stacking energy: -236.040 Base-Backbone interact. energy: -1.377 local terms energy: -257.631589 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -55.071 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -57.507 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -920.913112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.913112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.713112 (E_RNA) where: Base-Base interactions energy: -527.469 where: short stacking energy: -221.119 Base-Backbone interact. energy: -1.469 local terms energy: -249.775098 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -60.778 Dist. restrs. and SS energy: -142.200 (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: 415 Temperature: 1.200000 Total energy: -883.092113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.092113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.092113 (E_RNA) where: Base-Base interactions energy: -495.534 where: short stacking energy: -218.553 Base-Backbone interact. energy: 0.072 local terms energy: -243.630437 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: -144.000 (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: 415 Temperature: 1.250000 Total energy: -874.682144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.682144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.282144 (E_RNA) where: Base-Base interactions energy: -490.172 where: short stacking energy: -204.965 Base-Backbone interact. energy: -2.548 local terms energy: -241.562159 where: bonds (distance) C4'-P energy: -53.932 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: -140.400 (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: 415 Temperature: 1.300000 Total energy: -796.063951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.063951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.463951 (E_RNA) where: Base-Base interactions energy: -440.829 where: short stacking energy: -189.285 Base-Backbone interact. energy: 1.288 local terms energy: -217.923198 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: -138.600 (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: 415 Temperature: 1.350000 Total energy: -800.349752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.349752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.149752 (E_RNA) where: Base-Base interactions energy: -453.449 where: short stacking energy: -183.748 Base-Backbone interact. energy: 3.161 local terms energy: -207.861494 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: -142.200 (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: 416 Temperature: 0.900000 Total energy: -1113.911121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.911121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.911121 (E_RNA) where: Base-Base interactions energy: -673.174 where: short stacking energy: -295.228 Base-Backbone interact. energy: -2.585 local terms energy: -294.151885 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -83.116 Dist. restrs. and SS energy: -144.000 (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: 416 Temperature: 0.950000 Total energy: -1052.700437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.700437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.300437 (E_RNA) where: Base-Base interactions energy: -625.439 where: short stacking energy: -264.003 Base-Backbone interact. energy: -1.326 local terms energy: -285.535189 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -63.901 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -70.530 Dist. restrs. and SS energy: -140.400 (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: 416 Temperature: 1.000000 Total energy: -1045.756776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.756776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.756776 (E_RNA) where: Base-Base interactions energy: -637.828 where: short stacking energy: -265.433 Base-Backbone interact. energy: -0.922 local terms energy: -263.006658 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -70.128 Dist. restrs. and SS energy: -144.000 (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: 416 Temperature: 1.050000 Total energy: -982.187620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.187620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.987620 (E_RNA) where: Base-Base interactions energy: -565.535 where: short stacking energy: -253.992 Base-Backbone interact. energy: -1.078 local terms energy: -273.374494 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -69.493 Dist. restrs. and SS energy: -142.200 (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: 416 Temperature: 1.100000 Total energy: -989.991289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.991289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.391289 (E_RNA) where: Base-Base interactions energy: -579.345 where: short stacking energy: -252.262 Base-Backbone interact. energy: 0.590 local terms energy: -272.636139 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -78.309 Dist. restrs. and SS energy: -138.600 (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: 416 Temperature: 1.150000 Total energy: -905.007972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.007972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.807972 (E_RNA) where: Base-Base interactions energy: -514.955 where: short stacking energy: -219.065 Base-Backbone interact. energy: -0.786 local terms energy: -247.067231 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -61.194 Dist. restrs. and SS energy: -142.200 (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: 416 Temperature: 1.200000 Total energy: -922.734728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.734728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.534728 (E_RNA) where: Base-Base interactions energy: -567.322 where: short stacking energy: -239.784 Base-Backbone interact. energy: -0.940 local terms energy: -212.272928 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -60.239 Dist. restrs. and SS energy: -142.200 (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: 416 Temperature: 1.250000 Total energy: -866.112773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.112773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.712773 (E_RNA) where: Base-Base interactions energy: -515.588 where: short stacking energy: -204.595 Base-Backbone interact. energy: -0.677 local terms energy: -209.447490 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: -140.400 (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: 416 Temperature: 1.300000 Total energy: -813.956677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.956677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.156677 (E_RNA) where: Base-Base interactions energy: -460.931 where: short stacking energy: -202.743 Base-Backbone interact. energy: -1.027 local terms energy: -215.198104 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: -136.800 (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: 416 Temperature: 1.350000 Total energy: -782.534517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.534517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.134517 (E_RNA) where: Base-Base interactions energy: -445.963 where: short stacking energy: -177.140 Base-Backbone interact. energy: 0.153 local terms energy: -196.324414 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: -140.400 (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: 417 Temperature: 0.900000 Total energy: -1092.169311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.169311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.169311 (E_RNA) where: Base-Base interactions energy: -646.192 where: short stacking energy: -283.568 Base-Backbone interact. energy: -2.384 local terms energy: -299.593292 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -84.540 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1085.906621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.906621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.706621 (E_RNA) where: Base-Base interactions energy: -662.775 where: short stacking energy: -279.334 Base-Backbone interact. energy: -3.001 local terms energy: -277.930078 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -73.590 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1035.135192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.135192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.135192 (E_RNA) where: Base-Base interactions energy: -629.147 where: short stacking energy: -255.184 Base-Backbone interact. energy: -1.209 local terms energy: -260.778893 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -69.085 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -989.762938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.762938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.562938 (E_RNA) where: Base-Base interactions energy: -568.237 where: short stacking energy: -264.685 Base-Backbone interact. energy: -1.579 local terms energy: -277.746912 where: bonds (distance) C4'-P energy: -56.675 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -48.871 tors. eta vs tors. theta energy: -67.123 Dist. restrs. and SS energy: -142.200 (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: 417 Temperature: 1.100000 Total energy: -967.387560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.387560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.187560 (E_RNA) where: Base-Base interactions energy: -568.872 where: short stacking energy: -250.111 Base-Backbone interact. energy: -0.733 local terms energy: -255.583087 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -67.203 Dist. restrs. and SS energy: -142.200 (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: 417 Temperature: 1.150000 Total energy: -954.748985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.748985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.348985 (E_RNA) where: Base-Base interactions energy: -566.192 where: short stacking energy: -237.699 Base-Backbone interact. energy: -0.232 local terms energy: -247.925176 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -69.461 Dist. restrs. and SS energy: -140.400 (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: 417 Temperature: 1.200000 Total energy: -890.954816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.954816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.554816 (E_RNA) where: Base-Base interactions energy: -529.276 where: short stacking energy: -231.610 Base-Backbone interact. energy: -0.751 local terms energy: -220.528469 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: -140.400 (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: 417 Temperature: 1.250000 Total energy: -868.478225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.478225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.878225 (E_RNA) where: Base-Base interactions energy: -495.282 where: short stacking energy: -211.866 Base-Backbone interact. energy: -0.209 local terms energy: -234.387761 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: -138.600 (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: 417 Temperature: 1.300000 Total energy: -849.782537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.782537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.782537 (E_RNA) where: Base-Base interactions energy: -495.751 where: short stacking energy: -211.118 Base-Backbone interact. energy: -0.318 local terms energy: -209.713190 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: -144.000 (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: 417 Temperature: 1.350000 Total energy: -790.249456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.249456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.649456 (E_RNA) where: Base-Base interactions energy: -470.509 where: short stacking energy: -197.925 Base-Backbone interact. energy: -0.665 local terms energy: -180.475290 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: -138.600 (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: 418 Temperature: 0.900000 Total energy: -1090.702315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.702315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.702315 (E_RNA) where: Base-Base interactions energy: -639.749 where: short stacking energy: -284.530 Base-Backbone interact. energy: -1.729 local terms energy: -305.224296 where: bonds (distance) C4'-P energy: -60.216 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -63.173 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -80.297 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1074.274345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.274345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.274345 (E_RNA) where: Base-Base interactions energy: -645.642 where: short stacking energy: -261.622 Base-Backbone interact. energy: -1.031 local terms energy: -283.600838 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -74.166 Dist. restrs. and SS energy: -144.000 (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: 418 Temperature: 1.000000 Total energy: -1036.106983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.106983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.106983 (E_RNA) where: Base-Base interactions energy: -623.462 where: short stacking energy: -254.496 Base-Backbone interact. energy: -1.471 local terms energy: -267.173758 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -56.602 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -68.486 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -980.547619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.547619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.547619 (E_RNA) where: Base-Base interactions energy: -552.461 where: short stacking energy: -240.415 Base-Backbone interact. energy: -2.659 local terms energy: -281.427946 where: bonds (distance) C4'-P energy: -58.633 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -66.654 Dist. restrs. and SS energy: -144.000 (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: 418 Temperature: 1.100000 Total energy: -942.733306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.733306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.733306 (E_RNA) where: Base-Base interactions energy: -553.653 where: short stacking energy: -237.511 Base-Backbone interact. energy: -2.646 local terms energy: -242.434197 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -59.598 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -66.325 Dist. restrs. and SS energy: -144.000 (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: 418 Temperature: 1.150000 Total energy: -924.921257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.921257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.921257 (E_RNA) where: Base-Base interactions energy: -535.234 where: short stacking energy: -235.065 Base-Backbone interact. energy: -1.468 local terms energy: -244.219714 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -43.870 tors. eta vs tors. theta energy: -63.410 Dist. restrs. and SS energy: -144.000 (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: 418 Temperature: 1.200000 Total energy: -899.757463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.757463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.157463 (E_RNA) where: Base-Base interactions energy: -527.888 where: short stacking energy: -230.436 Base-Backbone interact. energy: -1.613 local terms energy: -231.656142 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -59.940 Dist. restrs. and SS energy: -138.600 (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: 418 Temperature: 1.250000 Total energy: -860.250717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.250717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.450717 (E_RNA) where: Base-Base interactions energy: -501.795 where: short stacking energy: -211.482 Base-Backbone interact. energy: 2.781 local terms energy: -224.436972 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: -136.800 (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: 418 Temperature: 1.300000 Total energy: -837.655203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.655203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.455203 (E_RNA) where: Base-Base interactions energy: -489.308 where: short stacking energy: -206.148 Base-Backbone interact. energy: 4.316 local terms energy: -210.463465 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: -142.200 (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: 418 Temperature: 1.350000 Total energy: -789.598899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.598899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.398899 (E_RNA) where: Base-Base interactions energy: -455.587 where: short stacking energy: -177.648 Base-Backbone interact. energy: -1.597 local terms energy: -190.215195 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: -142.200 (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: 419 Temperature: 0.900000 Total energy: -1081.598290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.598290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.598290 (E_RNA) where: Base-Base interactions energy: -639.781 where: short stacking energy: -297.089 Base-Backbone interact. energy: -2.752 local terms energy: -295.065459 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -65.875 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -80.756 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1097.518957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.518957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.518957 (E_RNA) where: Base-Base interactions energy: -673.371 where: short stacking energy: -275.785 Base-Backbone interact. energy: -1.329 local terms energy: -278.819132 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -76.066 Dist. restrs. and SS energy: -144.000 (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: 419 Temperature: 1.000000 Total energy: -1029.096880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.096880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.896880 (E_RNA) where: Base-Base interactions energy: -627.011 where: short stacking energy: -260.029 Base-Backbone interact. energy: -1.354 local terms energy: -258.532275 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -66.962 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -997.923141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.923141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.723141 (E_RNA) where: Base-Base interactions energy: -600.339 where: short stacking energy: -260.019 Base-Backbone interact. energy: -2.819 local terms energy: -252.565044 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -72.508 Dist. restrs. and SS energy: -142.200 (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: 419 Temperature: 1.100000 Total energy: -946.423885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.423885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.423885 (E_RNA) where: Base-Base interactions energy: -539.452 where: short stacking energy: -243.966 Base-Backbone interact. energy: -3.612 local terms energy: -259.359795 where: bonds (distance) C4'-P energy: -55.133 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -65.478 Dist. restrs. and SS energy: -144.000 (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: 419 Temperature: 1.150000 Total energy: -927.920265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.920265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.520265 (E_RNA) where: Base-Base interactions energy: -538.444 where: short stacking energy: -251.557 Base-Backbone interact. energy: -1.595 local terms energy: -247.481265 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -62.801 Dist. restrs. and SS energy: -140.400 (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: 419 Temperature: 1.200000 Total energy: -886.917338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.917338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.917338 (E_RNA) where: Base-Base interactions energy: -511.701 where: short stacking energy: -232.024 Base-Backbone interact. energy: -0.347 local terms energy: -230.868967 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -61.646 Dist. restrs. and SS energy: -144.000 (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: 419 Temperature: 1.250000 Total energy: -828.144741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.144741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.144741 (E_RNA) where: Base-Base interactions energy: -468.249 where: short stacking energy: -194.751 Base-Backbone interact. energy: -0.973 local terms energy: -214.922755 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: -144.000 (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: 419 Temperature: 1.300000 Total energy: -825.580978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.580978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.380978 (E_RNA) where: Base-Base interactions energy: -471.734 where: short stacking energy: -209.788 Base-Backbone interact. energy: -0.582 local terms energy: -211.064243 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: -142.200 (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: 419 Temperature: 1.350000 Total energy: -794.386374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.386374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.986374 (E_RNA) where: Base-Base interactions energy: -452.385 where: short stacking energy: -179.144 Base-Backbone interact. energy: -0.366 local terms energy: -201.235472 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: -140.400 (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: 420 Temperature: 0.900000 Total energy: -1099.952758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.952758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.952758 (E_RNA) where: Base-Base interactions energy: -661.106 where: short stacking energy: -277.984 Base-Backbone interact. energy: -3.302 local terms energy: -291.544201 where: bonds (distance) C4'-P energy: -56.690 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -66.504 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -78.491 Dist. restrs. and SS energy: -144.000 (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: 420 Temperature: 0.950000 Total energy: -1066.651158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.651158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.651158 (E_RNA) where: Base-Base interactions energy: -630.119 where: short stacking energy: -284.332 Base-Backbone interact. energy: -0.992 local terms energy: -291.540377 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -79.946 Dist. restrs. and SS energy: -144.000 (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: 420 Temperature: 1.000000 Total energy: -1013.038918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.038918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.838918 (E_RNA) where: Base-Base interactions energy: -593.672 where: short stacking energy: -258.913 Base-Backbone interact. energy: 2.406 local terms energy: -279.573258 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -43.977 tors. eta vs tors. theta energy: -73.633 Dist. restrs. and SS energy: -142.200 (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: 420 Temperature: 1.050000 Total energy: -1012.918252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.918252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.918252 (E_RNA) where: Base-Base interactions energy: -596.393 where: short stacking energy: -243.137 Base-Backbone interact. energy: -1.672 local terms energy: -270.853575 where: bonds (distance) C4'-P energy: -59.341 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -58.549 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -62.733 Dist. restrs. and SS energy: -144.000 (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: 420 Temperature: 1.100000 Total energy: -962.760016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.760016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.760016 (E_RNA) where: Base-Base interactions energy: -584.859 where: short stacking energy: -250.694 Base-Backbone interact. energy: 0.417 local terms energy: -234.317182 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -56.795 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -934.795050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.795050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.395050 (E_RNA) where: Base-Base interactions energy: -540.884 where: short stacking energy: -235.794 Base-Backbone interact. energy: 0.375 local terms energy: -253.885963 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -61.153 Dist. restrs. and SS energy: -140.400 (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: 420 Temperature: 1.200000 Total energy: -838.807215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.807215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.607215 (E_RNA) where: Base-Base interactions energy: -473.914 where: short stacking energy: -189.964 Base-Backbone interact. energy: -0.141 local terms energy: -222.551923 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: -142.200 (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: 420 Temperature: 1.250000 Total energy: -854.096198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.096198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.096198 (E_RNA) where: Base-Base interactions energy: -497.432 where: short stacking energy: -205.610 Base-Backbone interact. energy: -1.364 local terms energy: -220.299689 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -57.071 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: -135.000 (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: 420 Temperature: 1.300000 Total energy: -836.427599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.427599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.027599 (E_RNA) where: Base-Base interactions energy: -487.430 where: short stacking energy: -205.748 Base-Backbone interact. energy: 4.274 local terms energy: -212.872286 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: -140.400 (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: 420 Temperature: 1.350000 Total energy: -789.619510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.619510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.819510 (E_RNA) where: Base-Base interactions energy: -434.571 where: short stacking energy: -191.251 Base-Backbone interact. energy: -2.395 local terms energy: -215.852925 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: -136.800 (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: 421 Temperature: 0.900000 Total energy: -1098.125847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.125847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.125847 (E_RNA) where: Base-Base interactions energy: -652.972 where: short stacking energy: -259.198 Base-Backbone interact. energy: -2.291 local terms energy: -298.862980 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -59.238 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -76.661 Dist. restrs. and SS energy: -144.000 (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: 421 Temperature: 0.950000 Total energy: -1019.622331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.622331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.622331 (E_RNA) where: Base-Base interactions energy: -594.597 where: short stacking energy: -269.814 Base-Backbone interact. energy: 0.188 local terms energy: -281.213428 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -56.042 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -73.156 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1014.205741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.205741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.205741 (E_RNA) where: Base-Base interactions energy: -594.242 where: short stacking energy: -267.480 Base-Backbone interact. energy: -1.950 local terms energy: -274.013710 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -56.932 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -74.506 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -994.694937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.694937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.694937 (E_RNA) where: Base-Base interactions energy: -608.045 where: short stacking energy: -245.157 Base-Backbone interact. energy: -4.625 local terms energy: -238.025390 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: -144.000 (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: 421 Temperature: 1.100000 Total energy: -931.183741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.183741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.983741 (E_RNA) where: Base-Base interactions energy: -535.549 where: short stacking energy: -235.319 Base-Backbone interact. energy: -1.295 local terms energy: -252.140500 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -45.431 tors. eta vs tors. theta energy: -65.980 Dist. restrs. and SS energy: -142.200 (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: 421 Temperature: 1.150000 Total energy: -933.465706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.465706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.265706 (E_RNA) where: Base-Base interactions energy: -540.151 where: short stacking energy: -239.295 Base-Backbone interact. energy: -0.911 local terms energy: -250.203736 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -72.693 Dist. restrs. and SS energy: -142.200 (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: 421 Temperature: 1.200000 Total energy: -818.682950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.682950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.482950 (E_RNA) where: Base-Base interactions energy: -473.565 where: short stacking energy: -190.768 Base-Backbone interact. energy: -2.279 local terms energy: -200.639452 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: -142.200 (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: 421 Temperature: 1.250000 Total energy: -845.218756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.218756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.018756 (E_RNA) where: Base-Base interactions energy: -488.484 where: short stacking energy: -202.540 Base-Backbone interact. energy: -3.311 local terms energy: -211.224196 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: -142.200 (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: 421 Temperature: 1.300000 Total energy: -832.786437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.786437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.586437 (E_RNA) where: Base-Base interactions energy: -480.184 where: short stacking energy: -189.334 Base-Backbone interact. energy: -1.486 local terms energy: -208.916932 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: -142.200 (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: 421 Temperature: 1.350000 Total energy: -832.828794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.828794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.828794 (E_RNA) where: Base-Base interactions energy: -479.443 where: short stacking energy: -197.976 Base-Backbone interact. energy: 1.232 local terms energy: -210.618061 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: -144.000 (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: 422 Temperature: 0.900000 Total energy: -1114.362135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.362135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.162135 (E_RNA) where: Base-Base interactions energy: -675.336 where: short stacking energy: -292.197 Base-Backbone interact. energy: -3.092 local terms energy: -293.734389 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -45.747 tors. eta vs tors. theta energy: -79.603 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1045.157619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.157619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.557619 (E_RNA) where: Base-Base interactions energy: -609.477 where: short stacking energy: -276.473 Base-Backbone interact. energy: -0.655 local terms energy: -296.425454 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -67.638 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -75.010 Dist. restrs. and SS energy: -138.600 (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: 422 Temperature: 1.000000 Total energy: -1020.745012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.745012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.145012 (E_RNA) where: Base-Base interactions energy: -605.792 where: short stacking energy: -264.634 Base-Backbone interact. energy: -2.391 local terms energy: -273.961562 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -74.575 Dist. restrs. and SS energy: -138.600 (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: 422 Temperature: 1.050000 Total energy: -985.378481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.378481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.178481 (E_RNA) where: Base-Base interactions energy: -588.650 where: short stacking energy: -242.498 Base-Backbone interact. energy: 1.101 local terms energy: -255.629110 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -65.872 Dist. restrs. and SS energy: -142.200 (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: 422 Temperature: 1.100000 Total energy: -970.568654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.568654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.968654 (E_RNA) where: Base-Base interactions energy: -565.448 where: short stacking energy: -258.065 Base-Backbone interact. energy: 0.319 local terms energy: -266.839378 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -72.010 Dist. restrs. and SS energy: -138.600 (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: 422 Temperature: 1.150000 Total energy: -925.035478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.035478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.835478 (E_RNA) where: Base-Base interactions energy: -541.526 where: short stacking energy: -238.737 Base-Backbone interact. energy: -1.887 local terms energy: -239.422676 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -63.950 Dist. restrs. and SS energy: -142.200 (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: 422 Temperature: 1.200000 Total energy: -889.983056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.983056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.783056 (E_RNA) where: Base-Base interactions energy: -514.702 where: short stacking energy: -216.194 Base-Backbone interact. energy: 0.946 local terms energy: -234.027470 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -59.213 Dist. restrs. and SS energy: -142.200 (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: 422 Temperature: 1.250000 Total energy: -807.000192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.000192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.800192 (E_RNA) where: Base-Base interactions energy: -443.319 where: short stacking energy: -158.787 Base-Backbone interact. energy: -2.863 local terms energy: -218.618185 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: -142.200 (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: 422 Temperature: 1.300000 Total energy: -831.372195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.372195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.972195 (E_RNA) where: Base-Base interactions energy: -480.201 where: short stacking energy: -197.381 Base-Backbone interact. energy: -0.596 local terms energy: -210.174700 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -55.142 Dist. restrs. and SS energy: -140.400 (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: 422 Temperature: 1.350000 Total energy: -821.643601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.643601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.643601 (E_RNA) where: Base-Base interactions energy: -469.274 where: short stacking energy: -185.211 Base-Backbone interact. energy: -1.367 local terms energy: -207.001666 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: -144.000 (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: 423 Temperature: 0.900000 Total energy: -1100.719525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.719525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.719525 (E_RNA) where: Base-Base interactions energy: -668.240 where: short stacking energy: -281.753 Base-Backbone interact. energy: -1.398 local terms energy: -287.081370 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -81.671 Dist. restrs. and SS energy: -144.000 (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: 423 Temperature: 0.950000 Total energy: -1034.303623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.303623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.103623 (E_RNA) where: Base-Base interactions energy: -602.455 where: short stacking energy: -270.892 Base-Backbone interact. energy: -2.169 local terms energy: -287.479425 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -80.089 Dist. restrs. and SS energy: -142.200 (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: 423 Temperature: 1.000000 Total energy: -1053.117545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.117545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.117545 (E_RNA) where: Base-Base interactions energy: -627.687 where: short stacking energy: -274.095 Base-Backbone interact. energy: -4.577 local terms energy: -276.853993 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -79.240 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1006.137294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.137294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.737294 (E_RNA) where: Base-Base interactions energy: -612.254 where: short stacking energy: -262.472 Base-Backbone interact. energy: -0.305 local terms energy: -253.178665 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -66.166 Dist. restrs. and SS energy: -140.400 (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: 423 Temperature: 1.100000 Total energy: -957.358638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.358638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.158638 (E_RNA) where: Base-Base interactions energy: -555.716 where: short stacking energy: -239.708 Base-Backbone interact. energy: -0.750 local terms energy: -258.692678 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -43.330 tors. eta vs tors. theta energy: -62.086 Dist. restrs. and SS energy: -142.200 (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: 423 Temperature: 1.150000 Total energy: -935.786488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.786488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.386488 (E_RNA) where: Base-Base interactions energy: -557.371 where: short stacking energy: -230.480 Base-Backbone interact. energy: -0.324 local terms energy: -237.691958 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -61.985 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -60.991 Dist. restrs. and SS energy: -140.400 (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: 423 Temperature: 1.200000 Total energy: -843.233313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.233313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.033313 (E_RNA) where: Base-Base interactions energy: -478.457 where: short stacking energy: -207.956 Base-Backbone interact. energy: 2.526 local terms energy: -225.102039 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: -142.200 (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: 423 Temperature: 1.250000 Total energy: -834.132945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.132945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.732945 (E_RNA) where: Base-Base interactions energy: -471.980 where: short stacking energy: -185.776 Base-Backbone interact. energy: -2.794 local terms energy: -218.958868 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: -140.400 (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: 423 Temperature: 1.300000 Total energy: -796.977679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.977679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.777679 (E_RNA) where: Base-Base interactions energy: -458.950 where: short stacking energy: -203.258 Base-Backbone interact. energy: -1.297 local terms energy: -194.530376 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: -142.200 (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: 423 Temperature: 1.350000 Total energy: -825.423426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.423426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.023426 (E_RNA) where: Base-Base interactions energy: -485.620 where: short stacking energy: -201.209 Base-Backbone interact. energy: -0.733 local terms energy: -198.669994 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: -140.400 (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: 424 Temperature: 0.900000 Total energy: -1093.056557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.056557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.056557 (E_RNA) where: Base-Base interactions energy: -664.952 where: short stacking energy: -275.088 Base-Backbone interact. energy: 1.275 local terms energy: -285.379411 where: bonds (distance) C4'-P energy: -56.005 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -78.381 Dist. restrs. and SS energy: -144.000 (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: 424 Temperature: 0.950000 Total energy: -1046.022290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.022290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.022290 (E_RNA) where: Base-Base interactions energy: -609.059 where: short stacking energy: -274.773 Base-Backbone interact. energy: -1.160 local terms energy: -291.803496 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -63.578 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -74.890 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1039.857773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.857773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.257773 (E_RNA) where: Base-Base interactions energy: -631.594 where: short stacking energy: -274.982 Base-Backbone interact. energy: -1.564 local terms energy: -268.100546 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -71.286 Dist. restrs. and SS energy: -138.600 (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: 424 Temperature: 1.050000 Total energy: -1014.769958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.769958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.169958 (E_RNA) where: Base-Base interactions energy: -616.262 where: short stacking energy: -254.895 Base-Backbone interact. energy: -0.573 local terms energy: -259.335415 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: -138.600 (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: 424 Temperature: 1.100000 Total energy: -950.539944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.539944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.539944 (E_RNA) where: Base-Base interactions energy: -547.489 where: short stacking energy: -243.675 Base-Backbone interact. energy: 0.059 local terms energy: -259.109464 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -916.261416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.261416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.861416 (E_RNA) where: Base-Base interactions energy: -533.040 where: short stacking energy: -225.723 Base-Backbone interact. energy: -0.828 local terms energy: -241.993919 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -55.282 Dist. restrs. and SS energy: -140.400 (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: 424 Temperature: 1.200000 Total energy: -841.132792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.132792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.932792 (E_RNA) where: Base-Base interactions energy: -484.905 where: short stacking energy: -181.352 Base-Backbone interact. energy: -0.186 local terms energy: -213.841668 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: -142.200 (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: 424 Temperature: 1.250000 Total energy: -838.695321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.695321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.495321 (E_RNA) where: Base-Base interactions energy: -462.112 where: short stacking energy: -183.836 Base-Backbone interact. energy: -0.986 local terms energy: -233.398030 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: -142.200 (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: 424 Temperature: 1.300000 Total energy: -811.946467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.946467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.746467 (E_RNA) where: Base-Base interactions energy: -449.860 where: short stacking energy: -184.441 Base-Backbone interact. energy: -0.641 local terms energy: -219.245179 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -63.819 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: -142.200 (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: 424 Temperature: 1.350000 Total energy: -781.084667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.084667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.484667 (E_RNA) where: Base-Base interactions energy: -441.089 where: short stacking energy: -190.955 Base-Backbone interact. energy: 0.757 local terms energy: -202.151803 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: -138.600 (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: 425 Temperature: 0.900000 Total energy: -1113.595684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.595684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.595684 (E_RNA) where: Base-Base interactions energy: -678.687 where: short stacking energy: -286.129 Base-Backbone interact. energy: -2.375 local terms energy: -288.533237 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -63.055 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -76.872 Dist. restrs. and SS energy: -144.000 (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: 425 Temperature: 0.950000 Total energy: -1087.331336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.331336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.331336 (E_RNA) where: Base-Base interactions energy: -661.671 where: short stacking energy: -276.777 Base-Backbone interact. energy: -3.440 local terms energy: -278.220181 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -62.775 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -71.744 Dist. restrs. and SS energy: -144.000 (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: 425 Temperature: 1.000000 Total energy: -1023.747473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.747473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.747473 (E_RNA) where: Base-Base interactions energy: -585.381 where: short stacking energy: -274.127 Base-Backbone interact. energy: -0.912 local terms energy: -293.454691 where: bonds (distance) C4'-P energy: -58.790 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -64.141 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -78.429 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -999.850515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.850515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.850515 (E_RNA) where: Base-Base interactions energy: -600.122 where: short stacking energy: -247.782 Base-Backbone interact. energy: 1.841 local terms energy: -257.569491 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -44.027 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: -144.000 (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: 425 Temperature: 1.100000 Total energy: -974.548497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.548497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.948497 (E_RNA) where: Base-Base interactions energy: -563.190 where: short stacking energy: -259.505 Base-Backbone interact. energy: -0.374 local terms energy: -272.384915 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -49.000 tors. eta vs tors. theta energy: -66.630 Dist. restrs. and SS energy: -138.600 (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: 425 Temperature: 1.150000 Total energy: -923.949452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.949452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.749452 (E_RNA) where: Base-Base interactions energy: -519.952 where: short stacking energy: -214.896 Base-Backbone interact. energy: -3.106 local terms energy: -258.691395 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -59.769 Dist. restrs. and SS energy: -142.200 (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: 425 Temperature: 1.200000 Total energy: -869.478899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.478899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.278899 (E_RNA) where: Base-Base interactions energy: -491.463 where: short stacking energy: -198.988 Base-Backbone interact. energy: 0.473 local terms energy: -236.288652 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: -142.200 (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: 425 Temperature: 1.250000 Total energy: -865.499695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.499695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.299695 (E_RNA) where: Base-Base interactions energy: -493.740 where: short stacking energy: -208.197 Base-Backbone interact. energy: -1.903 local terms energy: -227.656905 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: -142.200 (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: 425 Temperature: 1.300000 Total energy: -811.692745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.692745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.092745 (E_RNA) where: Base-Base interactions energy: -473.088 where: short stacking energy: -196.579 Base-Backbone interact. energy: -0.722 local terms energy: -199.282401 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: -138.600 (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: 425 Temperature: 1.350000 Total energy: -792.665902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.665902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.065902 (E_RNA) where: Base-Base interactions energy: -456.044 where: short stacking energy: -202.650 Base-Backbone interact. energy: 0.293 local terms energy: -198.314715 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: -138.600 (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: 426 Temperature: 0.900000 Total energy: -1103.498129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.498129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.898129 (E_RNA) where: Base-Base interactions energy: -674.717 where: short stacking energy: -277.394 Base-Backbone interact. energy: -0.649 local terms energy: -289.531652 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -83.575 Dist. restrs. and SS energy: -138.600 (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: 426 Temperature: 0.950000 Total energy: -1075.515290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.515290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.315290 (E_RNA) where: Base-Base interactions energy: -652.455 where: short stacking energy: -266.336 Base-Backbone interact. energy: -3.015 local terms energy: -277.845561 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -73.252 Dist. restrs. and SS energy: -142.200 (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: 426 Temperature: 1.000000 Total energy: -1018.706271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.706271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.706271 (E_RNA) where: Base-Base interactions energy: -606.732 where: short stacking energy: -263.456 Base-Backbone interact. energy: 0.078 local terms energy: -268.051466 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -69.538 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1003.072789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.072789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.072789 (E_RNA) where: Base-Base interactions energy: -596.171 where: short stacking energy: -243.070 Base-Backbone interact. energy: -1.259 local terms energy: -261.643455 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -63.900 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -63.572 Dist. restrs. and SS energy: -144.000 (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: 426 Temperature: 1.100000 Total energy: -924.764330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.764330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.164330 (E_RNA) where: Base-Base interactions energy: -530.990 where: short stacking energy: -227.441 Base-Backbone interact. energy: -2.814 local terms energy: -252.360254 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -58.930 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -64.319 Dist. restrs. and SS energy: -138.600 (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: 426 Temperature: 1.150000 Total energy: -940.557703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.557703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.557703 (E_RNA) where: Base-Base interactions energy: -550.635 where: short stacking energy: -234.868 Base-Backbone interact. energy: -1.252 local terms energy: -244.671014 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -57.543 Dist. restrs. and SS energy: -144.000 (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: 426 Temperature: 1.200000 Total energy: -871.050185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.050185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.050185 (E_RNA) where: Base-Base interactions energy: -497.527 where: short stacking energy: -200.752 Base-Backbone interact. energy: -0.293 local terms energy: -229.230511 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: -144.000 (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: 426 Temperature: 1.250000 Total energy: -858.208654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.208654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.808654 (E_RNA) where: Base-Base interactions energy: -486.414 where: short stacking energy: -193.855 Base-Backbone interact. energy: -1.921 local terms energy: -229.473577 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: -140.400 (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: 426 Temperature: 1.300000 Total energy: -814.492823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.492823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.092823 (E_RNA) where: Base-Base interactions energy: -465.794 where: short stacking energy: -188.363 Base-Backbone interact. energy: -1.569 local terms energy: -206.729651 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: -140.400 (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: 426 Temperature: 1.350000 Total energy: -777.160521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.160521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.560521 (E_RNA) where: Base-Base interactions energy: -422.601 where: short stacking energy: -150.944 Base-Backbone interact. energy: -2.521 local terms energy: -213.438603 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: -138.600 (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: 427 Temperature: 0.900000 Total energy: -1100.323818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.323818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.323818 (E_RNA) where: Base-Base interactions energy: -651.095 where: short stacking energy: -290.926 Base-Backbone interact. energy: -1.161 local terms energy: -304.067921 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -60.114 flat angles C4'-P-C4' energy: -66.134 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -86.049 Dist. restrs. and SS energy: -144.000 (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: 427 Temperature: 0.950000 Total energy: -1063.771070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.771070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.771070 (E_RNA) where: Base-Base interactions energy: -619.875 where: short stacking energy: -270.214 Base-Backbone interact. energy: -1.454 local terms energy: -298.442055 where: bonds (distance) C4'-P energy: -62.710 bonds (distance) P-C4' energy: -59.336 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -80.719 Dist. restrs. and SS energy: -144.000 (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: 427 Temperature: 1.000000 Total energy: -1034.359347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.359347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.359347 (E_RNA) where: Base-Base interactions energy: -596.831 where: short stacking energy: -260.668 Base-Backbone interact. energy: -0.930 local terms energy: -292.598701 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -62.142 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -79.264 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1019.790288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.790288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.590288 (E_RNA) where: Base-Base interactions energy: -605.918 where: short stacking energy: -249.367 Base-Backbone interact. energy: -2.116 local terms energy: -269.556575 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -63.793 Dist. restrs. and SS energy: -142.200 (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: 427 Temperature: 1.100000 Total energy: -932.339183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.339183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.139183 (E_RNA) where: Base-Base interactions energy: -524.345 where: short stacking energy: -234.161 Base-Backbone interact. energy: -0.165 local terms energy: -265.629345 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -59.074 Dist. restrs. and SS energy: -142.200 (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: 427 Temperature: 1.150000 Total energy: -954.006934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.006934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.006934 (E_RNA) where: Base-Base interactions energy: -550.674 where: short stacking energy: -265.482 Base-Backbone interact. energy: 0.130 local terms energy: -259.463445 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -44.989 tors. eta vs tors. theta energy: -67.695 Dist. restrs. and SS energy: -144.000 (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: 427 Temperature: 1.200000 Total energy: -886.795761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.795761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.595761 (E_RNA) where: Base-Base interactions energy: -517.032 where: short stacking energy: -236.145 Base-Backbone interact. energy: -0.821 local terms energy: -226.743018 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -60.033 Dist. restrs. and SS energy: -142.200 (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: 427 Temperature: 1.250000 Total energy: -869.973876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.973876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.773876 (E_RNA) where: Base-Base interactions energy: -496.089 where: short stacking energy: -189.331 Base-Backbone interact. energy: -2.036 local terms energy: -229.648923 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: -142.200 (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: 427 Temperature: 1.300000 Total energy: -794.780599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.780599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.380599 (E_RNA) where: Base-Base interactions energy: -445.667 where: short stacking energy: -194.371 Base-Backbone interact. energy: -1.166 local terms energy: -207.548100 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: -140.400 (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: 427 Temperature: 1.350000 Total energy: -747.674337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.674337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.274337 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.359 local terms energy: -191.610660 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: -140.400 (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: -1100.603731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.603731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.403731 (E_RNA) where: Base-Base interactions energy: -661.981 where: short stacking energy: -280.407 Base-Backbone interact. energy: -3.952 local terms energy: -292.470998 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -79.759 Dist. restrs. and SS energy: -142.200 (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: 428 Temperature: 0.950000 Total energy: -1069.296296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.296296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.296296 (E_RNA) where: Base-Base interactions energy: -625.800 where: short stacking energy: -264.965 Base-Backbone interact. energy: -2.114 local terms energy: -297.381819 where: bonds (distance) C4'-P energy: -55.065 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -81.818 Dist. restrs. and SS energy: -144.000 (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: 428 Temperature: 1.000000 Total energy: -1009.781399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.781399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.781399 (E_RNA) where: Base-Base interactions energy: -599.285 where: short stacking energy: -243.962 Base-Backbone interact. energy: -1.366 local terms energy: -265.131042 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -63.292 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -65.459 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -967.997453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.997453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.997453 (E_RNA) where: Base-Base interactions energy: -544.279 where: short stacking energy: -238.844 Base-Backbone interact. energy: -0.477 local terms energy: -279.241698 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -61.933 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -69.922 Dist. restrs. and SS energy: -144.000 (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: 428 Temperature: 1.100000 Total energy: -947.945500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.945500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.745500 (E_RNA) where: Base-Base interactions energy: -552.241 where: short stacking energy: -254.094 Base-Backbone interact. energy: -0.318 local terms energy: -253.186383 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -75.618 Dist. restrs. and SS energy: -142.200 (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: 428 Temperature: 1.150000 Total energy: -900.360036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.360036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.960036 (E_RNA) where: Base-Base interactions energy: -530.078 where: short stacking energy: -235.742 Base-Backbone interact. energy: -0.127 local terms energy: -229.754660 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -55.707 Dist. restrs. and SS energy: -140.400 (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: 428 Temperature: 1.200000 Total energy: -885.985459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.985459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.185459 (E_RNA) where: Base-Base interactions energy: -522.139 where: short stacking energy: -204.394 Base-Backbone interact. energy: 0.841 local terms energy: -227.888092 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -61.071 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: -136.800 (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: 428 Temperature: 1.250000 Total energy: -888.341101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.341101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.741101 (E_RNA) where: Base-Base interactions energy: -507.641 where: short stacking energy: -218.401 Base-Backbone interact. energy: 0.722 local terms energy: -242.821604 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -53.402 Dist. restrs. and SS energy: -138.600 (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: 428 Temperature: 1.300000 Total energy: -792.508143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.508143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.508143 (E_RNA) where: Base-Base interactions energy: -442.032 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.135 local terms energy: -206.341767 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: -144.000 (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: 428 Temperature: 1.350000 Total energy: -777.769166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.769166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.369166 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.282 local terms energy: -202.448635 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: -140.400 (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: -1097.412381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.412381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.412381 (E_RNA) where: Base-Base interactions energy: -665.173 where: short stacking energy: -286.655 Base-Backbone interact. energy: -2.021 local terms energy: -286.218051 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -61.378 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -77.991 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1091.040330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.040330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.040330 (E_RNA) where: Base-Base interactions energy: -661.145 where: short stacking energy: -286.825 Base-Backbone interact. energy: 0.171 local terms energy: -286.066092 where: bonds (distance) C4'-P energy: -50.331 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -83.335 Dist. restrs. and SS energy: -144.000 (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: 429 Temperature: 1.000000 Total energy: -1026.609898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.609898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.609898 (E_RNA) where: Base-Base interactions energy: -623.901 where: short stacking energy: -248.347 Base-Backbone interact. energy: 0.608 local terms energy: -259.317003 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -61.908 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -967.934398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.934398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.734398 (E_RNA) where: Base-Base interactions energy: -568.205 where: short stacking energy: -253.527 Base-Backbone interact. energy: -0.763 local terms energy: -256.766837 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -65.890 Dist. restrs. and SS energy: -142.200 (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: 429 Temperature: 1.100000 Total energy: -938.753912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.753912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.753912 (E_RNA) where: Base-Base interactions energy: -546.741 where: short stacking energy: -241.647 Base-Backbone interact. energy: -0.421 local terms energy: -247.592518 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -65.667 Dist. restrs. and SS energy: -144.000 (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: 429 Temperature: 1.150000 Total energy: -880.524929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.524929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.724929 (E_RNA) where: Base-Base interactions energy: -504.863 where: short stacking energy: -203.387 Base-Backbone interact. energy: -1.106 local terms energy: -237.756060 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -60.158 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -887.824425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.824425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.424425 (E_RNA) where: Base-Base interactions energy: -508.373 where: short stacking energy: -220.935 Base-Backbone interact. energy: -1.116 local terms energy: -237.934916 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -58.171 Dist. restrs. and SS energy: -140.400 (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: 429 Temperature: 1.250000 Total energy: -880.759002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.759002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.759002 (E_RNA) where: Base-Base interactions energy: -496.927 where: short stacking energy: -203.298 Base-Backbone interact. energy: -0.113 local terms energy: -239.719559 where: bonds (distance) C4'-P energy: -58.695 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -58.280 Dist. restrs. and SS energy: -144.000 (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: 429 Temperature: 1.300000 Total energy: -791.271912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.271912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.071912 (E_RNA) where: Base-Base interactions energy: -443.031 where: short stacking energy: -176.500 Base-Backbone interact. energy: -0.942 local terms energy: -205.099466 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -56.294 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: -142.200 (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: 429 Temperature: 1.350000 Total energy: -775.694640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.694640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.294640 (E_RNA) where: Base-Base interactions energy: -452.592 where: short stacking energy: -197.664 Base-Backbone interact. energy: 0.907 local terms energy: -183.609913 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: -140.400 (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: 430 Temperature: 0.900000 Total energy: -1081.491786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.491786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.091786 (E_RNA) where: Base-Base interactions energy: -650.958 where: short stacking energy: -280.150 Base-Backbone interact. energy: -0.358 local terms energy: -289.775457 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -63.433 flat angles P-C4'-P energy: -45.508 tors. eta vs tors. theta energy: -81.684 Dist. restrs. and SS energy: -140.400 (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: 430 Temperature: 0.950000 Total energy: -1088.520320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.520320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.520320 (E_RNA) where: Base-Base interactions energy: -655.926 where: short stacking energy: -288.181 Base-Backbone interact. energy: -4.072 local terms energy: -284.522282 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -61.490 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -79.330 Dist. restrs. and SS energy: -144.000 (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: 430 Temperature: 1.000000 Total energy: -1039.764470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.764470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.764470 (E_RNA) where: Base-Base interactions energy: -622.294 where: short stacking energy: -268.472 Base-Backbone interact. energy: -1.573 local terms energy: -271.897283 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -72.354 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -978.510336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.510336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.510336 (E_RNA) where: Base-Base interactions energy: -564.024 where: short stacking energy: -244.367 Base-Backbone interact. energy: -2.702 local terms energy: -267.784548 where: bonds (distance) C4'-P energy: -57.177 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -66.463 Dist. restrs. and SS energy: -144.000 (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: 430 Temperature: 1.100000 Total energy: -966.007005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.007005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.807005 (E_RNA) where: Base-Base interactions energy: -566.492 where: short stacking energy: -250.227 Base-Backbone interact. energy: 0.375 local terms energy: -257.689872 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -74.710 Dist. restrs. and SS energy: -142.200 (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: 430 Temperature: 1.150000 Total energy: -886.405133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.405133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.405133 (E_RNA) where: Base-Base interactions energy: -478.728 where: short stacking energy: -217.884 Base-Backbone interact. energy: -0.981 local terms energy: -262.696427 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -62.762 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: -144.000 (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: 430 Temperature: 1.200000 Total energy: -905.141777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.141777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.741777 (E_RNA) where: Base-Base interactions energy: -509.621 where: short stacking energy: -232.897 Base-Backbone interact. energy: -0.602 local terms energy: -254.519339 where: bonds (distance) C4'-P energy: -58.339 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -56.922 Dist. restrs. and SS energy: -140.400 (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: 430 Temperature: 1.250000 Total energy: -862.064697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.064697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.264697 (E_RNA) where: Base-Base interactions energy: -505.617 where: short stacking energy: -203.986 Base-Backbone interact. energy: -0.790 local terms energy: -218.857259 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -54.771 Dist. restrs. and SS energy: -136.800 (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: 430 Temperature: 1.300000 Total energy: -784.791957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.791957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.591957 (E_RNA) where: Base-Base interactions energy: -438.852 where: short stacking energy: -178.786 Base-Backbone interact. energy: 5.114 local terms energy: -208.853642 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: -142.200 (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: 430 Temperature: 1.350000 Total energy: -789.377624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.377624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.777624 (E_RNA) where: Base-Base interactions energy: -448.173 where: short stacking energy: -177.264 Base-Backbone interact. energy: -1.030 local terms energy: -201.575355 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: -138.600 (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: -1108.731851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.731851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.331851 (E_RNA) where: Base-Base interactions energy: -672.760 where: short stacking energy: -276.238 Base-Backbone interact. energy: -1.961 local terms energy: -293.611748 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -57.147 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -43.051 tors. eta vs tors. theta energy: -79.042 Dist. restrs. and SS energy: -140.400 (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: 431 Temperature: 0.950000 Total energy: -1062.398407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.398407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.398407 (E_RNA) where: Base-Base interactions energy: -642.120 where: short stacking energy: -280.188 Base-Backbone interact. energy: -2.111 local terms energy: -274.167559 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -82.193 Dist. restrs. and SS energy: -144.000 (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: 431 Temperature: 1.000000 Total energy: -1022.021145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.021145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.821145 (E_RNA) where: Base-Base interactions energy: -631.092 where: short stacking energy: -254.852 Base-Backbone interact. energy: -0.952 local terms energy: -247.777189 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -63.584 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -964.481099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.481099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.881099 (E_RNA) where: Base-Base interactions energy: -578.167 where: short stacking energy: -243.386 Base-Backbone interact. energy: -1.571 local terms energy: -246.143021 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -60.309 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: -138.600 (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: 431 Temperature: 1.100000 Total energy: -969.888792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.888792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.688792 (E_RNA) where: Base-Base interactions energy: -571.570 where: short stacking energy: -244.809 Base-Backbone interact. energy: -2.078 local terms energy: -254.040559 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -62.532 Dist. restrs. and SS energy: -142.200 (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: 431 Temperature: 1.150000 Total energy: -904.655260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.655260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.255260 (E_RNA) where: Base-Base interactions energy: -521.749 where: short stacking energy: -235.578 Base-Backbone interact. energy: 1.977 local terms energy: -244.483437 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -65.292 Dist. restrs. and SS energy: -140.400 (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: 431 Temperature: 1.200000 Total energy: -880.537181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.537181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.337181 (E_RNA) where: Base-Base interactions energy: -511.969 where: short stacking energy: -222.533 Base-Backbone interact. energy: -1.314 local terms energy: -225.053659 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -58.745 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -876.156108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.156108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.756108 (E_RNA) where: Base-Base interactions energy: -504.680 where: short stacking energy: -224.143 Base-Backbone interact. energy: -1.899 local terms energy: -229.176990 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -57.770 Dist. restrs. and SS energy: -140.400 (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: 431 Temperature: 1.300000 Total energy: -808.646678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.646678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.646678 (E_RNA) where: Base-Base interactions energy: -449.039 where: short stacking energy: -176.568 Base-Backbone interact. energy: 0.391 local terms energy: -215.998593 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: -144.000 (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: 431 Temperature: 1.350000 Total energy: -752.090253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.090253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.890253 (E_RNA) where: Base-Base interactions energy: -406.471 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.283 local terms energy: -212.135720 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: -133.200 (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: 432 Temperature: 0.900000 Total energy: -1112.365397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.365397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.165397 (E_RNA) where: Base-Base interactions energy: -668.812 where: short stacking energy: -294.795 Base-Backbone interact. energy: -0.745 local terms energy: -300.608119 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -42.727 tors. eta vs tors. theta energy: -87.589 Dist. restrs. and SS energy: -142.200 (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: 432 Temperature: 0.950000 Total energy: -1082.170206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.170206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.170206 (E_RNA) where: Base-Base interactions energy: -642.072 where: short stacking energy: -289.629 Base-Backbone interact. energy: -1.727 local terms energy: -294.370454 where: bonds (distance) C4'-P energy: -58.678 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -48.553 tors. eta vs tors. theta energy: -80.566 Dist. restrs. and SS energy: -144.000 (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: 432 Temperature: 1.000000 Total energy: -1020.821119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.821119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.821119 (E_RNA) where: Base-Base interactions energy: -621.100 where: short stacking energy: -250.048 Base-Backbone interact. energy: -0.993 local terms energy: -254.728350 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -61.993 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -964.249645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.249645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.249645 (E_RNA) where: Base-Base interactions energy: -557.713 where: short stacking energy: -233.527 Base-Backbone interact. energy: -1.448 local terms energy: -261.088615 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -63.688 Dist. restrs. and SS energy: -144.000 (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: 432 Temperature: 1.100000 Total energy: -955.215947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.215947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.815947 (E_RNA) where: Base-Base interactions energy: -555.928 where: short stacking energy: -236.119 Base-Backbone interact. energy: -0.266 local terms energy: -258.621694 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -70.687 Dist. restrs. and SS energy: -140.400 (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: 432 Temperature: 1.150000 Total energy: -908.519793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.519793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.319793 (E_RNA) where: Base-Base interactions energy: -529.198 where: short stacking energy: -233.143 Base-Backbone interact. energy: -1.467 local terms energy: -235.654821 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -58.557 Dist. restrs. and SS energy: -142.200 (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: 432 Temperature: 1.200000 Total energy: -896.634805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.634805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.634805 (E_RNA) where: Base-Base interactions energy: -525.133 where: short stacking energy: -231.736 Base-Backbone interact. energy: 0.501 local terms energy: -228.003200 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -60.971 Dist. restrs. and SS energy: -144.000 (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: 432 Temperature: 1.250000 Total energy: -851.496757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.496757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.496757 (E_RNA) where: Base-Base interactions energy: -488.432 where: short stacking energy: -196.961 Base-Backbone interact. energy: -2.188 local terms energy: -216.877273 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: -144.000 (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: 432 Temperature: 1.300000 Total energy: -828.436824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.436824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.236824 (E_RNA) where: Base-Base interactions energy: -482.140 where: short stacking energy: -196.478 Base-Backbone interact. energy: -0.088 local terms energy: -204.008732 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: -142.200 (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: 432 Temperature: 1.350000 Total energy: -752.152924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.152924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.752924 (E_RNA) where: Base-Base interactions energy: -420.921 where: short stacking energy: -167.092 Base-Backbone interact. energy: 0.176 local terms energy: -191.008167 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -58.299 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: -140.400 (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: 433 Temperature: 0.900000 Total energy: -1103.025052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.025052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.025052 (E_RNA) where: Base-Base interactions energy: -660.937 where: short stacking energy: -284.024 Base-Backbone interact. energy: -1.385 local terms energy: -296.703093 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -58.356 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -83.679 Dist. restrs. and SS energy: -144.000 (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: 433 Temperature: 0.950000 Total energy: -1060.332234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.332234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.332234 (E_RNA) where: Base-Base interactions energy: -638.618 where: short stacking energy: -280.171 Base-Backbone interact. energy: 0.363 local terms energy: -278.076684 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -58.799 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -75.105 Dist. restrs. and SS energy: -144.000 (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: 433 Temperature: 1.000000 Total energy: -1071.984223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.984223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.984223 (E_RNA) where: Base-Base interactions energy: -644.203 where: short stacking energy: -265.883 Base-Backbone interact. energy: -1.282 local terms energy: -282.499532 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -60.936 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -81.870 Dist. restrs. and SS energy: -144.000 (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: 433 Temperature: 1.050000 Total energy: -993.901110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.901110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.501110 (E_RNA) where: Base-Base interactions energy: -575.070 where: short stacking energy: -262.387 Base-Backbone interact. energy: -0.798 local terms energy: -277.633608 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -73.397 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -956.532958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.532958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.132958 (E_RNA) where: Base-Base interactions energy: -563.222 where: short stacking energy: -247.187 Base-Backbone interact. energy: -0.142 local terms energy: -252.769056 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -57.399 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -59.136 Dist. restrs. and SS energy: -140.400 (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: 433 Temperature: 1.150000 Total energy: -921.738515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.738515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.738515 (E_RNA) where: Base-Base interactions energy: -535.642 where: short stacking energy: -240.165 Base-Backbone interact. energy: -1.147 local terms energy: -240.950191 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -57.469 Dist. restrs. and SS energy: -144.000 (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: 433 Temperature: 1.200000 Total energy: -906.880615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.880615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.680615 (E_RNA) where: Base-Base interactions energy: -526.041 where: short stacking energy: -219.458 Base-Backbone interact. energy: -0.623 local terms energy: -238.017084 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -53.769 Dist. restrs. and SS energy: -142.200 (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: 433 Temperature: 1.250000 Total energy: -863.586022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.586022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.186022 (E_RNA) where: Base-Base interactions energy: -497.589 where: short stacking energy: -214.576 Base-Backbone interact. energy: 0.931 local terms energy: -226.528204 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -54.685 Dist. restrs. and SS energy: -140.400 (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: 433 Temperature: 1.300000 Total energy: -839.182752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.182752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.782752 (E_RNA) where: Base-Base interactions energy: -474.144 where: short stacking energy: -192.719 Base-Backbone interact. energy: -1.822 local terms energy: -222.816411 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: -140.400 (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: 433 Temperature: 1.350000 Total energy: -764.612574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.612574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.412574 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.774 local terms energy: -201.509923 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: -142.200 (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: 434 Temperature: 0.900000 Total energy: -1099.248067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.248067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.048067 (E_RNA) where: Base-Base interactions energy: -660.445 where: short stacking energy: -280.580 Base-Backbone interact. energy: -1.474 local terms energy: -295.129280 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -84.516 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1043.373556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.373556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.373556 (E_RNA) where: Base-Base interactions energy: -621.306 where: short stacking energy: -264.281 Base-Backbone interact. energy: -2.880 local terms energy: -275.187340 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -44.050 tors. eta vs tors. theta energy: -62.690 Dist. restrs. and SS energy: -144.000 (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: 434 Temperature: 1.000000 Total energy: -1066.748098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.748098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.348098 (E_RNA) where: Base-Base interactions energy: -656.416 where: short stacking energy: -259.110 Base-Backbone interact. energy: -0.781 local terms energy: -269.151530 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -75.498 Dist. restrs. and SS energy: -140.400 (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: 434 Temperature: 1.050000 Total energy: -984.170553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.170553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.170553 (E_RNA) where: Base-Base interactions energy: -564.149 where: short stacking energy: -264.712 Base-Backbone interact. energy: 2.153 local terms energy: -278.174369 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -72.757 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -942.303559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.303559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.303559 (E_RNA) where: Base-Base interactions energy: -552.790 where: short stacking energy: -255.075 Base-Backbone interact. energy: 0.622 local terms energy: -246.135231 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: -144.000 (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: 434 Temperature: 1.150000 Total energy: -911.997784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.997784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.797784 (E_RNA) where: Base-Base interactions energy: -516.985 where: short stacking energy: -240.737 Base-Backbone interact. energy: -0.206 local terms energy: -252.606467 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -64.015 Dist. restrs. and SS energy: -142.200 (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: 434 Temperature: 1.200000 Total energy: -878.382294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.382294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.382294 (E_RNA) where: Base-Base interactions energy: -502.134 where: short stacking energy: -197.152 Base-Backbone interact. energy: -1.759 local terms energy: -230.489278 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -58.594 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: -144.000 (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: 434 Temperature: 1.250000 Total energy: -857.724575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.724575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.324575 (E_RNA) where: Base-Base interactions energy: -492.055 where: short stacking energy: -214.158 Base-Backbone interact. energy: 5.474 local terms energy: -230.743679 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: -140.400 (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: 434 Temperature: 1.300000 Total energy: -840.755758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.755758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.555758 (E_RNA) where: Base-Base interactions energy: -473.658 where: short stacking energy: -204.736 Base-Backbone interact. energy: -0.203 local terms energy: -224.694684 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: -142.200 (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: 434 Temperature: 1.350000 Total energy: -805.363278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.363278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.363278 (E_RNA) where: Base-Base interactions energy: -462.705 where: short stacking energy: -183.616 Base-Backbone interact. energy: -1.598 local terms energy: -197.060315 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: -144.000 (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: 435 Temperature: 0.900000 Total energy: -1104.841615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.841615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.841615 (E_RNA) where: Base-Base interactions energy: -659.462 where: short stacking energy: -272.469 Base-Backbone interact. energy: -1.335 local terms energy: -300.044757 where: bonds (distance) C4'-P energy: -58.157 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -63.145 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -78.997 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1089.342042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.342042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.342042 (E_RNA) where: Base-Base interactions energy: -671.535 where: short stacking energy: -289.620 Base-Backbone interact. energy: -3.841 local terms energy: -269.967007 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -82.422 Dist. restrs. and SS energy: -144.000 (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: 435 Temperature: 1.000000 Total energy: -1028.914450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.914450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.714450 (E_RNA) where: Base-Base interactions energy: -611.966 where: short stacking energy: -264.446 Base-Backbone interact. energy: -1.169 local terms energy: -273.579811 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -68.230 Dist. restrs. and SS energy: -142.200 (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: 435 Temperature: 1.050000 Total energy: -976.362658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.362658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.362658 (E_RNA) where: Base-Base interactions energy: -567.534 where: short stacking energy: -249.384 Base-Backbone interact. energy: -1.740 local terms energy: -263.088881 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -63.796 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -73.294 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -955.471982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.471982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.071982 (E_RNA) where: Base-Base interactions energy: -557.478 where: short stacking energy: -242.285 Base-Backbone interact. energy: -0.010 local terms energy: -257.583623 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -65.690 Dist. restrs. and SS energy: -140.400 (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: 435 Temperature: 1.150000 Total energy: -895.978866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.978866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.578866 (E_RNA) where: Base-Base interactions energy: -519.970 where: short stacking energy: -216.350 Base-Backbone interact. energy: -0.192 local terms energy: -235.416311 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -57.368 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: -140.400 (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: 435 Temperature: 1.200000 Total energy: -898.519296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.519296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.319296 (E_RNA) where: Base-Base interactions energy: -525.799 where: short stacking energy: -211.084 Base-Backbone interact. energy: 3.352 local terms energy: -233.872847 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: -142.200 (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: 435 Temperature: 1.250000 Total energy: -845.870003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.870003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.070003 (E_RNA) where: Base-Base interactions energy: -480.951 where: short stacking energy: -208.546 Base-Backbone interact. energy: -1.750 local terms energy: -226.369237 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -55.637 Dist. restrs. and SS energy: -136.800 (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: 435 Temperature: 1.300000 Total energy: -831.064349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.064349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.864349 (E_RNA) where: Base-Base interactions energy: -480.081 where: short stacking energy: -189.787 Base-Backbone interact. energy: -0.802 local terms energy: -207.981621 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: -142.200 (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: 435 Temperature: 1.350000 Total energy: -821.441805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.441805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.441805 (E_RNA) where: Base-Base interactions energy: -450.011 where: short stacking energy: -194.149 Base-Backbone interact. energy: -1.681 local terms energy: -225.749679 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -56.353 Dist. restrs. and SS energy: -144.000 (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: 436 Temperature: 0.900000 Total energy: -1112.988918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.988918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.588918 (E_RNA) where: Base-Base interactions energy: -670.085 where: short stacking energy: -276.041 Base-Backbone interact. energy: -1.981 local terms energy: -300.522661 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -67.077 flat angles P-C4'-P energy: -45.954 tors. eta vs tors. theta energy: -74.984 Dist. restrs. and SS energy: -140.400 (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: 436 Temperature: 0.950000 Total energy: -1084.852576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.852576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.852576 (E_RNA) where: Base-Base interactions energy: -667.468 where: short stacking energy: -268.339 Base-Backbone interact. energy: 0.659 local terms energy: -274.044102 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -67.241 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -76.234 Dist. restrs. and SS energy: -144.000 (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: 436 Temperature: 1.000000 Total energy: -1025.529102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.529102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.129102 (E_RNA) where: Base-Base interactions energy: -620.749 where: short stacking energy: -255.857 Base-Backbone interact. energy: -0.366 local terms energy: -264.013693 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -63.749 Dist. restrs. and SS energy: -140.400 (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: 436 Temperature: 1.050000 Total energy: -988.853878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.853878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.853878 (E_RNA) where: Base-Base interactions energy: -558.057 where: short stacking energy: -257.607 Base-Backbone interact. energy: -0.266 local terms energy: -286.530605 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -68.803 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -68.789 Dist. restrs. and SS energy: -144.000 (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: 436 Temperature: 1.100000 Total energy: -952.397754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.397754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.397754 (E_RNA) where: Base-Base interactions energy: -548.669 where: short stacking energy: -229.768 Base-Backbone interact. energy: -0.762 local terms energy: -258.966710 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -67.710 Dist. restrs. and SS energy: -144.000 (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: 436 Temperature: 1.150000 Total energy: -935.138717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.138717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.138717 (E_RNA) where: Base-Base interactions energy: -534.580 where: short stacking energy: -249.758 Base-Backbone interact. energy: -1.650 local terms energy: -254.909318 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -63.048 Dist. restrs. and SS energy: -144.000 (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: 436 Temperature: 1.200000 Total energy: -891.019893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.019893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.619893 (E_RNA) where: Base-Base interactions energy: -520.109 where: short stacking energy: -232.450 Base-Backbone interact. energy: -1.124 local terms energy: -229.386370 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -55.457 Dist. restrs. and SS energy: -140.400 (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: 436 Temperature: 1.250000 Total energy: -838.162320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.162320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.562320 (E_RNA) where: Base-Base interactions energy: -499.433 where: short stacking energy: -205.792 Base-Backbone interact. energy: 0.504 local terms energy: -200.632707 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -820.320596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.320596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.920596 (E_RNA) where: Base-Base interactions energy: -459.817 where: short stacking energy: -192.432 Base-Backbone interact. energy: -0.214 local terms energy: -219.888977 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: -140.400 (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: 436 Temperature: 1.350000 Total energy: -817.575455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.575455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.575455 (E_RNA) where: Base-Base interactions energy: -461.712 where: short stacking energy: -183.694 Base-Backbone interact. energy: -0.615 local terms energy: -211.248174 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: -144.000 (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: 437 Temperature: 0.900000 Total energy: -1102.989281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.989281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.989281 (E_RNA) where: Base-Base interactions energy: -654.184 where: short stacking energy: -282.214 Base-Backbone interact. energy: -3.857 local terms energy: -300.948965 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -64.390 flat angles P-C4'-P energy: -43.279 tors. eta vs tors. theta energy: -80.548 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1073.883880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.883880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.883880 (E_RNA) where: Base-Base interactions energy: -665.246 where: short stacking energy: -272.379 Base-Backbone interact. energy: 2.384 local terms energy: -267.022009 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -53.561 flat angles C4'-P-C4' energy: -60.208 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -82.370 Dist. restrs. and SS energy: -144.000 (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: 437 Temperature: 1.000000 Total energy: -1031.553609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.553609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.553609 (E_RNA) where: Base-Base interactions energy: -619.927 where: short stacking energy: -265.012 Base-Backbone interact. energy: -0.889 local terms energy: -266.737256 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -69.204 Dist. restrs. and SS energy: -144.000 (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: 437 Temperature: 1.050000 Total energy: -977.369349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.369349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.969349 (E_RNA) where: Base-Base interactions energy: -578.904 where: short stacking energy: -246.212 Base-Backbone interact. energy: -1.323 local terms energy: -256.742544 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -70.278 Dist. restrs. and SS energy: -140.400 (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: 437 Temperature: 1.100000 Total energy: -932.493226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.493226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.093226 (E_RNA) where: Base-Base interactions energy: -547.281 where: short stacking energy: -234.922 Base-Backbone interact. energy: -0.020 local terms energy: -244.791880 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -65.655 Dist. restrs. and SS energy: -140.400 (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: 437 Temperature: 1.150000 Total energy: -905.153298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.153298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.953298 (E_RNA) where: Base-Base interactions energy: -531.481 where: short stacking energy: -241.258 Base-Backbone interact. energy: -0.408 local terms energy: -231.064382 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -62.502 Dist. restrs. and SS energy: -142.200 (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: 437 Temperature: 1.200000 Total energy: -885.799954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.799954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.399954 (E_RNA) where: Base-Base interactions energy: -508.818 where: short stacking energy: -224.716 Base-Backbone interact. energy: 1.206 local terms energy: -237.788146 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: -140.400 (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: 437 Temperature: 1.250000 Total energy: -831.579394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.579394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.579394 (E_RNA) where: Base-Base interactions energy: -480.416 where: short stacking energy: -207.939 Base-Backbone interact. energy: -0.919 local terms energy: -206.244522 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: -144.000 (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: 437 Temperature: 1.300000 Total energy: -814.743952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.743952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.543952 (E_RNA) where: Base-Base interactions energy: -466.348 where: short stacking energy: -194.266 Base-Backbone interact. energy: -0.398 local terms energy: -205.798109 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: -142.200 (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: 437 Temperature: 1.350000 Total energy: -831.479573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.479573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.279573 (E_RNA) where: Base-Base interactions energy: -471.726 where: short stacking energy: -192.695 Base-Backbone interact. energy: -0.649 local terms energy: -216.904527 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -56.459 Dist. restrs. and SS energy: -142.200 (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: 438 Temperature: 0.900000 Total energy: -1107.044856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.044856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.644856 (E_RNA) where: Base-Base interactions energy: -669.405 where: short stacking energy: -297.779 Base-Backbone interact. energy: -0.953 local terms energy: -296.286310 where: bonds (distance) C4'-P energy: -57.835 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -62.986 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -81.598 Dist. restrs. and SS energy: -140.400 (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: 438 Temperature: 0.950000 Total energy: -1071.658840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.658840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.458840 (E_RNA) where: Base-Base interactions energy: -639.350 where: short stacking energy: -275.464 Base-Backbone interact. energy: 1.513 local terms energy: -291.622525 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -59.237 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -75.867 Dist. restrs. and SS energy: -142.200 (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: 438 Temperature: 1.000000 Total energy: -1016.336462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.336462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.336462 (E_RNA) where: Base-Base interactions energy: -587.161 where: short stacking energy: -254.863 Base-Backbone interact. energy: 0.061 local terms energy: -285.236478 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -70.827 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -998.288602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.288602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.088602 (E_RNA) where: Base-Base interactions energy: -604.311 where: short stacking energy: -239.715 Base-Backbone interact. energy: -1.924 local terms energy: -249.853198 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -63.233 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -932.121846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.121846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.721846 (E_RNA) where: Base-Base interactions energy: -543.338 where: short stacking energy: -237.216 Base-Backbone interact. energy: 0.202 local terms energy: -248.585947 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -63.597 Dist. restrs. and SS energy: -140.400 (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: -928.962262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.962262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.762262 (E_RNA) where: Base-Base interactions energy: -539.945 where: short stacking energy: -242.232 Base-Backbone interact. energy: -0.748 local terms energy: -246.069237 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: -142.200 (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: 438 Temperature: 1.200000 Total energy: -841.929932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.929932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.729932 (E_RNA) where: Base-Base interactions energy: -480.452 where: short stacking energy: -184.570 Base-Backbone interact. energy: 0.503 local terms energy: -219.780698 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -841.747033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.747033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.347033 (E_RNA) where: Base-Base interactions energy: -484.916 where: short stacking energy: -221.511 Base-Backbone interact. energy: 1.351 local terms energy: -217.781990 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: -140.400 (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: 438 Temperature: 1.300000 Total energy: -832.726908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.726908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.326908 (E_RNA) where: Base-Base interactions energy: -489.618 where: short stacking energy: -206.718 Base-Backbone interact. energy: -1.225 local terms energy: -201.483867 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: -140.400 (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: 438 Temperature: 1.350000 Total energy: -784.555457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.555457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.155457 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -173.893 Base-Backbone interact. energy: -1.108 local terms energy: -210.648954 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: -140.400 (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: 439 Temperature: 0.900000 Total energy: -1097.510466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.510466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.510466 (E_RNA) where: Base-Base interactions energy: -666.230 where: short stacking energy: -295.115 Base-Backbone interact. energy: -0.734 local terms energy: -286.546835 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -59.852 flat angles C4'-P-C4' energy: -65.989 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -78.008 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1075.114714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.114714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.714714 (E_RNA) where: Base-Base interactions energy: -647.233 where: short stacking energy: -261.512 Base-Backbone interact. energy: -1.768 local terms energy: -285.713487 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -77.467 Dist. restrs. and SS energy: -140.400 (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: 439 Temperature: 1.000000 Total energy: -988.792390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.792390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.792390 (E_RNA) where: Base-Base interactions energy: -573.024 where: short stacking energy: -246.097 Base-Backbone interact. energy: -0.594 local terms energy: -271.174467 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -73.319 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1017.212033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.212033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.012033 (E_RNA) where: Base-Base interactions energy: -633.921 where: short stacking energy: -268.692 Base-Backbone interact. energy: -3.105 local terms energy: -237.986894 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -65.581 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -966.358689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.358689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.158689 (E_RNA) where: Base-Base interactions energy: -565.352 where: short stacking energy: -241.338 Base-Backbone interact. energy: 0.723 local terms energy: -259.529184 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -74.709 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -918.386682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.386682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.986682 (E_RNA) where: Base-Base interactions energy: -535.136 where: short stacking energy: -233.687 Base-Backbone interact. energy: -1.902 local terms energy: -240.948795 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -61.529 Dist. restrs. and SS energy: -140.400 (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: 439 Temperature: 1.200000 Total energy: -847.085696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.085696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.885696 (E_RNA) where: Base-Base interactions energy: -483.576 where: short stacking energy: -202.654 Base-Backbone interact. energy: -1.957 local terms energy: -219.352258 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: -142.200 (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: 439 Temperature: 1.250000 Total energy: -859.120890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.120890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.920890 (E_RNA) where: Base-Base interactions energy: -498.875 where: short stacking energy: -213.600 Base-Backbone interact. energy: 7.106 local terms energy: -225.152641 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -56.305 Dist. restrs. and SS energy: -142.200 (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: 439 Temperature: 1.300000 Total energy: -835.668339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.668339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.468339 (E_RNA) where: Base-Base interactions energy: -494.169 where: short stacking energy: -199.469 Base-Backbone interact. energy: 1.544 local terms energy: -200.843414 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: -142.200 (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: 439 Temperature: 1.350000 Total energy: -762.469515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.469515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.469515 (E_RNA) where: Base-Base interactions energy: -431.322 where: short stacking energy: -169.493 Base-Backbone interact. energy: 0.852 local terms energy: -187.999587 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: -144.000 (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: 440 Temperature: 0.900000 Total energy: -1107.077052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.077052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.077052 (E_RNA) where: Base-Base interactions energy: -663.448 where: short stacking energy: -280.920 Base-Backbone interact. energy: -2.032 local terms energy: -297.597039 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -56.541 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -48.185 tors. eta vs tors. theta energy: -80.745 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1084.745884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.745884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.745884 (E_RNA) where: Base-Base interactions energy: -655.172 where: short stacking energy: -278.163 Base-Backbone interact. energy: -2.662 local terms energy: -282.911486 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -47.900 tors. eta vs tors. theta energy: -76.793 Dist. restrs. and SS energy: -144.000 (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: 440 Temperature: 1.000000 Total energy: -999.357615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.357615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.357615 (E_RNA) where: Base-Base interactions energy: -583.267 where: short stacking energy: -250.375 Base-Backbone interact. energy: -2.542 local terms energy: -269.548253 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -58.494 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -66.287 Dist. restrs. and SS energy: -144.000 (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: 440 Temperature: 1.050000 Total energy: -965.204408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.204408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.004408 (E_RNA) where: Base-Base interactions energy: -574.628 where: short stacking energy: -249.176 Base-Backbone interact. energy: -0.070 local terms energy: -248.306591 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -62.073 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -952.481300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.481300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.481300 (E_RNA) where: Base-Base interactions energy: -542.063 where: short stacking energy: -223.587 Base-Backbone interact. energy: -0.961 local terms energy: -265.457528 where: bonds (distance) C4'-P energy: -59.262 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -56.365 Dist. restrs. and SS energy: -144.000 (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: 440 Temperature: 1.150000 Total energy: -892.498699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.498699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.098699 (E_RNA) where: Base-Base interactions energy: -519.453 where: short stacking energy: -223.925 Base-Backbone interact. energy: -0.182 local terms energy: -232.463804 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -61.669 Dist. restrs. and SS energy: -140.400 (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: 440 Temperature: 1.200000 Total energy: -877.619766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.619766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.819766 (E_RNA) where: Base-Base interactions energy: -515.641 where: short stacking energy: -208.303 Base-Backbone interact. energy: -1.571 local terms energy: -223.608632 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: -136.800 (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: 440 Temperature: 1.250000 Total energy: -831.370864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.370864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.570864 (E_RNA) where: Base-Base interactions energy: -461.233 where: short stacking energy: -196.901 Base-Backbone interact. energy: -1.560 local terms energy: -231.778453 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -56.457 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -857.017908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.017908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.817908 (E_RNA) where: Base-Base interactions energy: -492.869 where: short stacking energy: -221.764 Base-Backbone interact. energy: -0.555 local terms energy: -221.394052 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -59.811 Dist. restrs. and SS energy: -142.200 (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: 440 Temperature: 1.350000 Total energy: -760.030658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.030658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.630658 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -174.814 Base-Backbone interact. energy: -0.838 local terms energy: -180.151545 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: -140.400 (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: 441 Temperature: 0.900000 Total energy: -1111.638440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.638440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.438440 (E_RNA) where: Base-Base interactions energy: -675.112 where: short stacking energy: -285.524 Base-Backbone interact. energy: -2.619 local terms energy: -291.707300 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -42.655 tors. eta vs tors. theta energy: -82.722 Dist. restrs. and SS energy: -142.200 (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: 441 Temperature: 0.950000 Total energy: -1072.348983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.348983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.148983 (E_RNA) where: Base-Base interactions energy: -646.478 where: short stacking energy: -280.198 Base-Backbone interact. energy: -1.261 local terms energy: -282.409996 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -81.113 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1029.798268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.798268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.598268 (E_RNA) where: Base-Base interactions energy: -611.184 where: short stacking energy: -264.142 Base-Backbone interact. energy: -2.530 local terms energy: -273.883682 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -56.937 flat angles C4'-P-C4' energy: -64.103 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -67.389 Dist. restrs. and SS energy: -142.200 (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: 441 Temperature: 1.050000 Total energy: -1008.759036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.759036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.359036 (E_RNA) where: Base-Base interactions energy: -607.417 where: short stacking energy: -276.234 Base-Backbone interact. energy: -2.061 local terms energy: -258.881039 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -74.647 Dist. restrs. and SS energy: -140.400 (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: 441 Temperature: 1.100000 Total energy: -938.831430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.831430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.631430 (E_RNA) where: Base-Base interactions energy: -540.578 where: short stacking energy: -241.908 Base-Backbone interact. energy: -2.439 local terms energy: -253.614237 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -68.513 Dist. restrs. and SS energy: -142.200 (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: 441 Temperature: 1.150000 Total energy: -917.131626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.131626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.131626 (E_RNA) where: Base-Base interactions energy: -524.691 where: short stacking energy: -234.240 Base-Backbone interact. energy: 2.587 local terms energy: -251.027704 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -60.762 Dist. restrs. and SS energy: -144.000 (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: 441 Temperature: 1.200000 Total energy: -865.102886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.102886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.902886 (E_RNA) where: Base-Base interactions energy: -494.770 where: short stacking energy: -198.355 Base-Backbone interact. energy: -1.027 local terms energy: -227.106526 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -876.990513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.990513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.790513 (E_RNA) where: Base-Base interactions energy: -485.743 where: short stacking energy: -221.264 Base-Backbone interact. energy: -0.675 local terms energy: -248.372362 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -60.006 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -64.380 Dist. restrs. and SS energy: -142.200 (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: 441 Temperature: 1.300000 Total energy: -843.028200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.028200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.828200 (E_RNA) where: Base-Base interactions energy: -487.461 where: short stacking energy: -196.129 Base-Backbone interact. energy: 0.939 local terms energy: -214.306296 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: -142.200 (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: 441 Temperature: 1.350000 Total energy: -769.724546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.724546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.124546 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -178.573 Base-Backbone interact. energy: 1.198 local terms energy: -209.791456 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: -138.600 (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: 442 Temperature: 0.900000 Total energy: -1120.121203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.121203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.121203 (E_RNA) where: Base-Base interactions energy: -679.854 where: short stacking energy: -276.918 Base-Backbone interact. energy: -3.436 local terms energy: -292.830861 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -48.785 tors. eta vs tors. theta energy: -82.188 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1062.070325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.070325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.070325 (E_RNA) where: Base-Base interactions energy: -637.262 where: short stacking energy: -280.978 Base-Backbone interact. energy: -1.874 local terms energy: -278.933744 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -63.341 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -78.667 Dist. restrs. and SS energy: -144.000 (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: 442 Temperature: 1.000000 Total energy: -1023.934974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.934974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.934974 (E_RNA) where: Base-Base interactions energy: -603.432 where: short stacking energy: -246.981 Base-Backbone interact. energy: -2.809 local terms energy: -273.694370 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -73.863 Dist. restrs. and SS energy: -144.000 (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: 442 Temperature: 1.050000 Total energy: -1007.646102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.646102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.646102 (E_RNA) where: Base-Base interactions energy: -591.778 where: short stacking energy: -264.533 Base-Backbone interact. energy: -0.938 local terms energy: -270.930648 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -68.920 Dist. restrs. and SS energy: -144.000 (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: 442 Temperature: 1.100000 Total energy: -940.252374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.252374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.252374 (E_RNA) where: Base-Base interactions energy: -542.070 where: short stacking energy: -225.290 Base-Backbone interact. energy: 0.558 local terms energy: -254.740175 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -63.335 Dist. restrs. and SS energy: -144.000 (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: 442 Temperature: 1.150000 Total energy: -925.881747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.881747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.281747 (E_RNA) where: Base-Base interactions energy: -544.713 where: short stacking energy: -250.507 Base-Backbone interact. energy: -3.830 local terms energy: -238.738836 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -54.630 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -910.220404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.220404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.820404 (E_RNA) where: Base-Base interactions energy: -516.242 where: short stacking energy: -222.746 Base-Backbone interact. energy: -1.419 local terms energy: -252.160100 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -60.218 Dist. restrs. and SS energy: -140.400 (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: 442 Temperature: 1.250000 Total energy: -852.795588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.795588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.795588 (E_RNA) where: Base-Base interactions energy: -502.664 where: short stacking energy: -219.205 Base-Backbone interact. energy: -0.277 local terms energy: -205.855151 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: -144.000 (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: 442 Temperature: 1.300000 Total energy: -824.990208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.990208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.190208 (E_RNA) where: Base-Base interactions energy: -485.205 where: short stacking energy: -196.459 Base-Backbone interact. energy: -0.274 local terms energy: -202.711095 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: -136.800 (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: 442 Temperature: 1.350000 Total energy: -779.314616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.314616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.914616 (E_RNA) where: Base-Base interactions energy: -440.061 where: short stacking energy: -174.007 Base-Backbone interact. energy: 3.032 local terms energy: -201.885608 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: -140.400 (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: 443 Temperature: 0.900000 Total energy: -1112.951247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.951247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.951247 (E_RNA) where: Base-Base interactions energy: -679.175 where: short stacking energy: -290.142 Base-Backbone interact. energy: -0.675 local terms energy: -289.101919 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -56.449 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -83.385 Dist. restrs. and SS energy: -144.000 (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: 443 Temperature: 0.950000 Total energy: -1054.022120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.022120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.022120 (E_RNA) where: Base-Base interactions energy: -636.486 where: short stacking energy: -270.590 Base-Backbone interact. energy: -0.388 local terms energy: -273.148407 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -67.974 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -64.899 Dist. restrs. and SS energy: -144.000 (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: 443 Temperature: 1.000000 Total energy: -1029.126741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.126741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.726741 (E_RNA) where: Base-Base interactions energy: -617.890 where: short stacking energy: -259.263 Base-Backbone interact. energy: -1.157 local terms energy: -269.680358 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -61.707 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -72.012 Dist. restrs. and SS energy: -140.400 (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: 443 Temperature: 1.050000 Total energy: -982.931332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.931332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.331332 (E_RNA) where: Base-Base interactions energy: -584.585 where: short stacking energy: -264.766 Base-Backbone interact. energy: -1.971 local terms energy: -257.775218 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -70.165 Dist. restrs. and SS energy: -138.600 (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: 443 Temperature: 1.100000 Total energy: -925.658093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.658093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.458093 (E_RNA) where: Base-Base interactions energy: -533.609 where: short stacking energy: -225.653 Base-Backbone interact. energy: -1.617 local terms energy: -248.232772 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -53.461 Dist. restrs. and SS energy: -142.200 (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: 443 Temperature: 1.150000 Total energy: -916.992188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.992188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.992188 (E_RNA) where: Base-Base interactions energy: -538.027 where: short stacking energy: -229.929 Base-Backbone interact. energy: -0.868 local terms energy: -234.097294 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -56.864 Dist. restrs. and SS energy: -144.000 (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: 443 Temperature: 1.200000 Total energy: -907.762581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.762581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.762581 (E_RNA) where: Base-Base interactions energy: -517.365 where: short stacking energy: -224.797 Base-Backbone interact. energy: -0.127 local terms energy: -246.271429 where: bonds (distance) C4'-P energy: -54.069 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -62.601 Dist. restrs. and SS energy: -144.000 (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: 443 Temperature: 1.250000 Total energy: -845.414480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.414480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.014480 (E_RNA) where: Base-Base interactions energy: -496.725 where: short stacking energy: -208.699 Base-Backbone interact. energy: -1.881 local terms energy: -206.408083 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: -140.400 (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: 443 Temperature: 1.300000 Total energy: -842.358740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.358740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.958740 (E_RNA) where: Base-Base interactions energy: -488.631 where: short stacking energy: -197.222 Base-Backbone interact. energy: 0.539 local terms energy: -213.866844 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: -140.400 (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: 443 Temperature: 1.350000 Total energy: -807.647184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.647184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.247184 (E_RNA) where: Base-Base interactions energy: -448.209 where: short stacking energy: -188.344 Base-Backbone interact. energy: -3.310 local terms energy: -215.727383 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: -140.400 (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: 444 Temperature: 0.900000 Total energy: -1121.584903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.584903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.584903 (E_RNA) where: Base-Base interactions energy: -686.104 where: short stacking energy: -282.338 Base-Backbone interact. energy: -2.099 local terms energy: -289.381938 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -82.607 Dist. restrs. and SS energy: -144.000 (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: 444 Temperature: 0.950000 Total energy: -1054.126144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.126144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.926144 (E_RNA) where: Base-Base interactions energy: -633.927 where: short stacking energy: -257.690 Base-Backbone interact. energy: -1.775 local terms energy: -276.223943 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -69.896 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1025.725532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.725532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.725532 (E_RNA) where: Base-Base interactions energy: -593.002 where: short stacking energy: -264.024 Base-Backbone interact. energy: -0.956 local terms energy: -287.767927 where: bonds (distance) C4'-P energy: -56.483 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -61.931 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -70.317 Dist. restrs. and SS energy: -144.000 (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: 444 Temperature: 1.050000 Total energy: -984.309135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.309135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.909135 (E_RNA) where: Base-Base interactions energy: -588.351 where: short stacking energy: -247.524 Base-Backbone interact. energy: 0.321 local terms energy: -255.879531 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -61.466 Dist. restrs. and SS energy: -140.400 (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: 444 Temperature: 1.100000 Total energy: -932.919589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.919589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.519589 (E_RNA) where: Base-Base interactions energy: -545.153 where: short stacking energy: -242.124 Base-Backbone interact. energy: -1.551 local terms energy: -245.815880 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -62.897 Dist. restrs. and SS energy: -140.400 (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: 444 Temperature: 1.150000 Total energy: -936.541084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.541084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.341084 (E_RNA) where: Base-Base interactions energy: -548.372 where: short stacking energy: -232.682 Base-Backbone interact. energy: 1.187 local terms energy: -247.155907 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -65.753 Dist. restrs. and SS energy: -142.200 (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: 444 Temperature: 1.200000 Total energy: -885.465081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.465081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.465081 (E_RNA) where: Base-Base interactions energy: -516.886 where: short stacking energy: -233.608 Base-Backbone interact. energy: -0.923 local terms energy: -223.656697 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -54.258 Dist. restrs. and SS energy: -144.000 (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: 444 Temperature: 1.250000 Total energy: -896.065442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.065442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.065442 (E_RNA) where: Base-Base interactions energy: -501.584 where: short stacking energy: -217.268 Base-Backbone interact. energy: -1.034 local terms energy: -249.447911 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -57.446 Dist. restrs. and SS energy: -144.000 (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: 444 Temperature: 1.300000 Total energy: -827.928211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.928211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.928211 (E_RNA) where: Base-Base interactions energy: -459.393 where: short stacking energy: -198.024 Base-Backbone interact. energy: -1.906 local terms energy: -222.628345 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: -144.000 (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: 444 Temperature: 1.350000 Total energy: -760.761497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.761497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.361497 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -180.382 Base-Backbone interact. energy: -1.975 local terms energy: -177.879142 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: -140.400 (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: 445 Temperature: 0.900000 Total energy: -1095.524666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.524666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.524666 (E_RNA) where: Base-Base interactions energy: -649.879 where: short stacking energy: -292.201 Base-Backbone interact. energy: 3.017 local terms energy: -304.662145 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -68.072 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -83.962 Dist. restrs. and SS energy: -144.000 (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: 445 Temperature: 0.950000 Total energy: -1036.719791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.719791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.519791 (E_RNA) where: Base-Base interactions energy: -596.823 where: short stacking energy: -285.315 Base-Backbone interact. energy: -0.600 local terms energy: -297.097369 where: bonds (distance) C4'-P energy: -58.163 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -62.618 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -76.891 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1012.102199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.102199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.902199 (E_RNA) where: Base-Base interactions energy: -614.638 where: short stacking energy: -237.443 Base-Backbone interact. energy: 5.150 local terms energy: -260.414365 where: bonds (distance) C4'-P energy: -59.829 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -59.886 Dist. restrs. and SS energy: -142.200 (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: 445 Temperature: 1.050000 Total energy: -990.380655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.380655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.980655 (E_RNA) where: Base-Base interactions energy: -594.425 where: short stacking energy: -242.336 Base-Backbone interact. energy: -1.623 local terms energy: -253.932846 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -57.030 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -67.563 Dist. restrs. and SS energy: -140.400 (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: 445 Temperature: 1.100000 Total energy: -962.745537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.745537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.345537 (E_RNA) where: Base-Base interactions energy: -560.313 where: short stacking energy: -221.422 Base-Backbone interact. energy: -0.307 local terms energy: -261.725832 where: bonds (distance) C4'-P energy: -59.939 bonds (distance) P-C4' energy: -55.152 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -63.331 Dist. restrs. and SS energy: -140.400 (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: 445 Temperature: 1.150000 Total energy: -932.006626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.006626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.606626 (E_RNA) where: Base-Base interactions energy: -536.316 where: short stacking energy: -235.284 Base-Backbone interact. energy: 2.539 local terms energy: -257.830493 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -65.242 Dist. restrs. and SS energy: -140.400 (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: 445 Temperature: 1.200000 Total energy: -874.637685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.637685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.037685 (E_RNA) where: Base-Base interactions energy: -508.232 where: short stacking energy: -216.026 Base-Backbone interact. energy: -1.331 local terms energy: -226.474826 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: -138.600 (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: 445 Temperature: 1.250000 Total energy: -842.806455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.806455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.606455 (E_RNA) where: Base-Base interactions energy: -475.643 where: short stacking energy: -213.275 Base-Backbone interact. energy: -0.637 local terms energy: -224.326956 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: -142.200 (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: 445 Temperature: 1.300000 Total energy: -780.202236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.202236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.202236 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -170.957 Base-Backbone interact. energy: -1.302 local terms energy: -209.539443 where: bonds (distance) C4'-P energy: -53.186 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: -144.000 (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: 445 Temperature: 1.350000 Total energy: -778.029985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.029985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.429985 (E_RNA) where: Base-Base interactions energy: -451.866 where: short stacking energy: -174.631 Base-Backbone interact. energy: -1.908 local terms energy: -185.656223 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: -138.600 (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: 446 Temperature: 0.900000 Total energy: -1099.647184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.647184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.047184 (E_RNA) where: Base-Base interactions energy: -672.682 where: short stacking energy: -289.916 Base-Backbone interact. energy: -1.098 local terms energy: -287.267162 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -70.525 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -79.149 Dist. restrs. and SS energy: -138.600 (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: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1051.826093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.826093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.626093 (E_RNA) where: Base-Base interactions energy: -616.537 where: short stacking energy: -278.042 Base-Backbone interact. energy: -1.520 local terms energy: -291.568484 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -59.654 flat angles C4'-P-C4' energy: -65.119 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -76.323 Dist. restrs. and SS energy: -142.200 (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: 446 Temperature: 1.000000 Total energy: -1020.192245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.192245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.992245 (E_RNA) where: Base-Base interactions energy: -604.355 where: short stacking energy: -248.735 Base-Backbone interact. energy: -1.405 local terms energy: -272.231657 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -69.030 Dist. restrs. and SS energy: -142.200 (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: 446 Temperature: 1.050000 Total energy: -1007.521377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.521377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.121377 (E_RNA) where: Base-Base interactions energy: -611.990 where: short stacking energy: -241.495 Base-Backbone interact. energy: -0.529 local terms energy: -254.602755 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: -140.400 (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: 446 Temperature: 1.100000 Total energy: -946.146956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.146956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.146956 (E_RNA) where: Base-Base interactions energy: -542.092 where: short stacking energy: -228.868 Base-Backbone interact. energy: -1.368 local terms energy: -258.687408 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -64.246 Dist. restrs. and SS energy: -144.000 (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: 446 Temperature: 1.150000 Total energy: -941.222933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.222933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.622933 (E_RNA) where: Base-Base interactions energy: -549.263 where: short stacking energy: -242.964 Base-Backbone interact. energy: -2.219 local terms energy: -251.140254 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: -138.600 (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: 446 Temperature: 1.200000 Total energy: -907.129239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.129239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.529239 (E_RNA) where: Base-Base interactions energy: -504.918 where: short stacking energy: -218.855 Base-Backbone interact. energy: -1.053 local terms energy: -262.558039 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -57.570 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -62.873 Dist. restrs. and SS energy: -138.600 (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: 446 Temperature: 1.250000 Total energy: -828.207228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.207228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.607228 (E_RNA) where: Base-Base interactions energy: -474.289 where: short stacking energy: -217.960 Base-Backbone interact. energy: -0.426 local terms energy: -232.892322 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -51.086 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: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -797.366976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.366976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.166976 (E_RNA) where: Base-Base interactions energy: -442.066 where: short stacking energy: -183.133 Base-Backbone interact. energy: -1.350 local terms energy: -211.751592 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: -142.200 (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: 446 Temperature: 1.350000 Total energy: -745.775618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.775618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.575618 (E_RNA) where: Base-Base interactions energy: -409.069 where: short stacking energy: -156.693 Base-Backbone interact. energy: 1.479 local terms energy: -204.985682 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: -133.200 (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: 447 Temperature: 0.900000 Total energy: -1084.700946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.700946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.900946 (E_RNA) where: Base-Base interactions energy: -665.840 where: short stacking energy: -291.481 Base-Backbone interact. energy: -2.432 local terms energy: -279.629899 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -76.357 Dist. restrs. and SS energy: -136.800 (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: 447 Temperature: 0.950000 Total energy: -1054.153614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.153614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.953614 (E_RNA) where: Base-Base interactions energy: -644.417 where: short stacking energy: -268.373 Base-Backbone interact. energy: -0.512 local terms energy: -267.025390 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -55.071 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -75.767 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1014.636139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.636139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.636139 (E_RNA) where: Base-Base interactions energy: -581.516 where: short stacking energy: -263.929 Base-Backbone interact. energy: -0.276 local terms energy: -288.844890 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -59.501 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -83.839 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1003.822868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.822868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.622868 (E_RNA) where: Base-Base interactions energy: -619.875 where: short stacking energy: -254.625 Base-Backbone interact. energy: -2.607 local terms energy: -239.140452 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -66.311 Dist. restrs. and SS energy: -142.200 (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: 447 Temperature: 1.100000 Total energy: -932.847812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.847812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.247812 (E_RNA) where: Base-Base interactions energy: -531.460 where: short stacking energy: -236.502 Base-Backbone interact. energy: 1.526 local terms energy: -264.314455 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -63.610 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -64.609 Dist. restrs. and SS energy: -138.600 (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: 447 Temperature: 1.150000 Total energy: -914.847430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.847430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.847430 (E_RNA) where: Base-Base interactions energy: -528.712 where: short stacking energy: -219.550 Base-Backbone interact. energy: -0.819 local terms energy: -241.316386 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -60.667 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -56.056 Dist. restrs. and SS energy: -144.000 (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: 447 Temperature: 1.200000 Total energy: -885.662715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.662715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.662715 (E_RNA) where: Base-Base interactions energy: -518.191 where: short stacking energy: -206.347 Base-Backbone interact. energy: -0.362 local terms energy: -223.109516 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: -144.000 (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: 447 Temperature: 1.250000 Total energy: -815.186421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.186421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.786421 (E_RNA) where: Base-Base interactions energy: -472.080 where: short stacking energy: -198.771 Base-Backbone interact. energy: 1.750 local terms energy: -204.457115 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: -140.400 (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: 447 Temperature: 1.300000 Total energy: -835.644707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.644707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.244707 (E_RNA) where: Base-Base interactions energy: -493.822 where: short stacking energy: -232.760 Base-Backbone interact. energy: -0.364 local terms energy: -219.058262 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -61.035 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: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -750.730224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.730224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.530224 (E_RNA) where: Base-Base interactions energy: -442.830 where: short stacking energy: -175.693 Base-Backbone interact. energy: -0.937 local terms energy: -164.762631 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: -142.200 (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: 448 Temperature: 0.900000 Total energy: -1085.593912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.593912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.593912 (E_RNA) where: Base-Base interactions energy: -647.392 where: short stacking energy: -284.026 Base-Backbone interact. energy: -3.810 local terms energy: -290.392128 where: bonds (distance) C4'-P energy: -56.313 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -77.091 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1096.383932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.383932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.383932 (E_RNA) where: Base-Base interactions energy: -667.062 where: short stacking energy: -271.568 Base-Backbone interact. energy: -0.198 local terms energy: -285.124523 where: bonds (distance) C4'-P energy: -56.329 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -63.670 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -74.319 Dist. restrs. and SS energy: -144.000 (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: 448 Temperature: 1.000000 Total energy: -1017.695245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.695245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.495245 (E_RNA) where: Base-Base interactions energy: -616.182 where: short stacking energy: -249.096 Base-Backbone interact. energy: 3.013 local terms energy: -262.326791 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -62.465 Dist. restrs. and SS energy: -142.200 (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: 448 Temperature: 1.050000 Total energy: -995.636403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.636403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.636403 (E_RNA) where: Base-Base interactions energy: -590.763 where: short stacking energy: -246.022 Base-Backbone interact. energy: 0.710 local terms energy: -261.583624 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: -144.000 (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: 448 Temperature: 1.100000 Total energy: -959.164606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.164606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.964606 (E_RNA) where: Base-Base interactions energy: -556.214 where: short stacking energy: -247.443 Base-Backbone interact. energy: -0.549 local terms energy: -260.200929 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -64.557 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -64.259 Dist. restrs. and SS energy: -142.200 (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: 448 Temperature: 1.150000 Total energy: -958.228027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.228027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.228027 (E_RNA) where: Base-Base interactions energy: -580.275 where: short stacking energy: -236.469 Base-Backbone interact. energy: -2.364 local terms energy: -231.589829 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: -144.000 (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: 448 Temperature: 1.200000 Total energy: -834.403464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.403464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.003464 (E_RNA) where: Base-Base interactions energy: -493.548 where: short stacking energy: -196.688 Base-Backbone interact. energy: -3.001 local terms energy: -197.454266 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: -140.400 (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: 448 Temperature: 1.250000 Total energy: -848.622860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.622860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.422860 (E_RNA) where: Base-Base interactions energy: -504.963 where: short stacking energy: -222.148 Base-Backbone interact. energy: 4.935 local terms energy: -206.395294 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: -142.200 (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: 448 Temperature: 1.300000 Total energy: -843.127861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.127861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.927861 (E_RNA) where: Base-Base interactions energy: -479.555 where: short stacking energy: -221.317 Base-Backbone interact. energy: -1.865 local terms energy: -219.507502 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: -142.200 (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: 448 Temperature: 1.350000 Total energy: -756.660514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.660514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.460514 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -165.084 Base-Backbone interact. energy: 2.791 local terms energy: -203.773438 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: -142.200 (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: 449 Temperature: 0.900000 Total energy: -1097.542001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.542001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.342001 (E_RNA) where: Base-Base interactions energy: -658.760 where: short stacking energy: -273.826 Base-Backbone interact. energy: -2.660 local terms energy: -293.922705 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -64.760 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -86.656 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1043.014354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.014354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.814354 (E_RNA) where: Base-Base interactions energy: -630.362 where: short stacking energy: -266.502 Base-Backbone interact. energy: -1.746 local terms energy: -268.705851 where: bonds (distance) C4'-P energy: -54.664 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -66.715 Dist. restrs. and SS energy: -142.200 (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: 449 Temperature: 1.000000 Total energy: -1061.968263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.968263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.968263 (E_RNA) where: Base-Base interactions energy: -629.103 where: short stacking energy: -269.394 Base-Backbone interact. energy: -1.917 local terms energy: -286.948662 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -54.562 flat angles C4'-P-C4' energy: -58.842 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -82.637 Dist. restrs. and SS energy: -144.000 (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: 449 Temperature: 1.050000 Total energy: -990.681041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.681041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.481041 (E_RNA) where: Base-Base interactions energy: -590.690 where: short stacking energy: -279.663 Base-Backbone interact. energy: -1.943 local terms energy: -255.848015 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -70.560 Dist. restrs. and SS energy: -142.200 (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: 449 Temperature: 1.100000 Total energy: -981.285988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.285988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.085988 (E_RNA) where: Base-Base interactions energy: -578.463 where: short stacking energy: -264.098 Base-Backbone interact. energy: -1.109 local terms energy: -259.513313 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -74.148 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -881.678127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.678127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.478127 (E_RNA) where: Base-Base interactions energy: -495.443 where: short stacking energy: -198.803 Base-Backbone interact. energy: 0.268 local terms energy: -244.303453 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: -142.200 (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: 449 Temperature: 1.200000 Total energy: -936.461975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.461975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.661975 (E_RNA) where: Base-Base interactions energy: -570.890 where: short stacking energy: -243.363 Base-Backbone interact. energy: 3.233 local terms energy: -232.004978 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -62.896 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -837.641578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.641578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.441578 (E_RNA) where: Base-Base interactions energy: -473.111 where: short stacking energy: -212.995 Base-Backbone interact. energy: -0.785 local terms energy: -221.545104 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: -142.200 (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: 449 Temperature: 1.300000 Total energy: -838.536272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.536272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.336272 (E_RNA) where: Base-Base interactions energy: -473.667 where: short stacking energy: -196.170 Base-Backbone interact. energy: -0.353 local terms energy: -222.316371 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: -142.200 (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: 449 Temperature: 1.350000 Total energy: -778.908318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.908318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.508318 (E_RNA) where: Base-Base interactions energy: -446.639 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.895 local terms energy: -190.974169 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: -140.400 (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: 450 Temperature: 0.900000 Total energy: -1109.805730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.805730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.805730 (E_RNA) where: Base-Base interactions energy: -669.553 where: short stacking energy: -270.046 Base-Backbone interact. energy: -2.793 local terms energy: -293.460446 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -60.829 flat angles C4'-P-C4' energy: -63.170 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -77.685 Dist. restrs. and SS energy: -144.000 (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: 450 Temperature: 0.950000 Total energy: -1017.873737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.873737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.673737 (E_RNA) where: Base-Base interactions energy: -620.326 where: short stacking energy: -269.240 Base-Backbone interact. energy: 0.446 local terms energy: -255.793201 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -64.927 Dist. restrs. and SS energy: -142.200 (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: 450 Temperature: 1.000000 Total energy: -1076.894011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.894011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.694011 (E_RNA) where: Base-Base interactions energy: -653.710 where: short stacking energy: -284.225 Base-Backbone interact. energy: -0.534 local terms energy: -280.450263 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -77.926 Dist. restrs. and SS energy: -142.200 (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: 450 Temperature: 1.050000 Total energy: -977.900847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.900847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.900847 (E_RNA) where: Base-Base interactions energy: -574.359 where: short stacking energy: -252.036 Base-Backbone interact. energy: -2.246 local terms energy: -257.295351 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -64.361 Dist. restrs. and SS energy: -144.000 (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: 450 Temperature: 1.100000 Total energy: -953.145111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.145111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.945111 (E_RNA) where: Base-Base interactions energy: -547.772 where: short stacking energy: -236.405 Base-Backbone interact. energy: -1.332 local terms energy: -261.840715 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -58.855 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -62.358 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -863.748949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.748949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.748949 (E_RNA) where: Base-Base interactions energy: -506.321 where: short stacking energy: -206.655 Base-Backbone interact. energy: 0.730 local terms energy: -214.158201 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: -144.000 (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: 450 Temperature: 1.200000 Total energy: -956.550806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.550806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.950806 (E_RNA) where: Base-Base interactions energy: -569.801 where: short stacking energy: -244.556 Base-Backbone interact. energy: -1.617 local terms energy: -246.532814 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -68.256 Dist. restrs. and SS energy: -138.600 (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: 450 Temperature: 1.250000 Total energy: -866.724027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.724027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.724027 (E_RNA) where: Base-Base interactions energy: -494.542 where: short stacking energy: -208.999 Base-Backbone interact. energy: -1.121 local terms energy: -227.060716 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: -144.000 (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: 450 Temperature: 1.300000 Total energy: -806.844454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.844454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.444454 (E_RNA) where: Base-Base interactions energy: -463.390 where: short stacking energy: -197.125 Base-Backbone interact. energy: -0.331 local terms energy: -202.723141 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -57.991 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: -140.400 (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: 450 Temperature: 1.350000 Total energy: -794.967232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.967232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.967232 (E_RNA) where: Base-Base interactions energy: -432.176 where: short stacking energy: -179.585 Base-Backbone interact. energy: -1.242 local terms energy: -217.548707 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -53.609 Dist. restrs. and SS energy: -144.000 (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: 451 Temperature: 0.900000 Total energy: -1108.647791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.647791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.647791 (E_RNA) where: Base-Base interactions energy: -671.398 where: short stacking energy: -276.201 Base-Backbone interact. energy: -1.512 local terms energy: -291.737182 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -61.785 flat angles C4'-P-C4' energy: -65.160 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -81.912 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1083.331336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.331336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.331336 (E_RNA) where: Base-Base interactions energy: -647.141 where: short stacking energy: -293.534 Base-Backbone interact. energy: -1.119 local terms energy: -291.070796 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -80.996 Dist. restrs. and SS energy: -144.000 (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: 451 Temperature: 1.000000 Total energy: -1002.026560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.026560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.026560 (E_RNA) where: Base-Base interactions energy: -586.689 where: short stacking energy: -258.589 Base-Backbone interact. energy: -1.695 local terms energy: -269.642381 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -43.929 tors. eta vs tors. theta energy: -67.191 Dist. restrs. and SS energy: -144.000 (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: 451 Temperature: 1.050000 Total energy: -993.077152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.077152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.677152 (E_RNA) where: Base-Base interactions energy: -575.415 where: short stacking energy: -263.602 Base-Backbone interact. energy: -2.776 local terms energy: -274.486129 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -59.109 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -67.694 Dist. restrs. and SS energy: -140.400 (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: 451 Temperature: 1.100000 Total energy: -944.949701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.949701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.749701 (E_RNA) where: Base-Base interactions energy: -556.968 where: short stacking energy: -240.006 Base-Backbone interact. energy: -0.317 local terms energy: -245.464706 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: -142.200 (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: 451 Temperature: 1.150000 Total energy: -913.822943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.822943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.622943 (E_RNA) where: Base-Base interactions energy: -511.971 where: short stacking energy: -224.499 Base-Backbone interact. energy: 4.166 local terms energy: -263.817592 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -60.273 Dist. restrs. and SS energy: -142.200 (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: 451 Temperature: 1.200000 Total energy: -853.942610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.942610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.742610 (E_RNA) where: Base-Base interactions energy: -483.060 where: short stacking energy: -200.684 Base-Backbone interact. energy: 2.327 local terms energy: -231.009942 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: -142.200 (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: 451 Temperature: 1.250000 Total energy: -823.940462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.940462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.340462 (E_RNA) where: Base-Base interactions energy: -480.163 where: short stacking energy: -198.967 Base-Backbone interact. energy: 0.452 local terms energy: -205.630028 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -56.106 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: -138.600 (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: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -847.999523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.999523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.599523 (E_RNA) where: Base-Base interactions energy: -489.475 where: short stacking energy: -211.524 Base-Backbone interact. energy: -0.912 local terms energy: -217.212396 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -58.782 Dist. restrs. and SS energy: -140.400 (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: 451 Temperature: 1.350000 Total energy: -825.127971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.127971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.127971 (E_RNA) where: Base-Base interactions energy: -464.960 where: short stacking energy: -193.725 Base-Backbone interact. energy: -0.033 local terms energy: -216.135324 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: -144.000 (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: 452 Temperature: 0.900000 Total energy: -1092.798485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.798485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.598485 (E_RNA) where: Base-Base interactions energy: -665.484 where: short stacking energy: -281.297 Base-Backbone interact. energy: -0.759 local terms energy: -284.355562 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -82.095 Dist. restrs. and SS energy: -142.200 (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: 452 Temperature: 0.950000 Total energy: -1080.383228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.383228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.183228 (E_RNA) where: Base-Base interactions energy: -627.813 where: short stacking energy: -258.551 Base-Backbone interact. energy: -1.305 local terms energy: -309.064437 where: bonds (distance) C4'-P energy: -63.610 bonds (distance) P-C4' energy: -60.218 flat angles C4'-P-C4' energy: -65.865 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -77.159 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1025.940745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.940745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.540745 (E_RNA) where: Base-Base interactions energy: -611.018 where: short stacking energy: -268.423 Base-Backbone interact. energy: -1.839 local terms energy: -272.683826 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -72.463 Dist. restrs. and SS energy: -140.400 (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: 452 Temperature: 1.050000 Total energy: -981.444728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.444728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.244728 (E_RNA) where: Base-Base interactions energy: -580.360 where: short stacking energy: -250.759 Base-Backbone interact. energy: -1.750 local terms energy: -257.133841 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -66.035 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -974.059203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.059203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.059203 (E_RNA) where: Base-Base interactions energy: -560.489 where: short stacking energy: -245.609 Base-Backbone interact. energy: -3.443 local terms energy: -266.127632 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -59.043 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -74.824 Dist. restrs. and SS energy: -144.000 (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: 452 Temperature: 1.150000 Total energy: -920.265255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.265255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.265255 (E_RNA) where: Base-Base interactions energy: -533.120 where: short stacking energy: -233.109 Base-Backbone interact. energy: -0.996 local terms energy: -242.148921 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: -144.000 (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: 452 Temperature: 1.200000 Total energy: -894.437792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.437792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.637792 (E_RNA) where: Base-Base interactions energy: -521.443 where: short stacking energy: -226.132 Base-Backbone interact. energy: -1.100 local terms energy: -235.094332 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -57.449 Dist. restrs. and SS energy: -136.800 (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: 452 Temperature: 1.250000 Total energy: -870.828902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.828902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.828902 (E_RNA) where: Base-Base interactions energy: -507.370 where: short stacking energy: -229.141 Base-Backbone interact. energy: 3.210 local terms energy: -222.668959 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: -144.000 (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: 452 Temperature: 1.300000 Total energy: -831.594242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.594242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.594242 (E_RNA) where: Base-Base interactions energy: -470.708 where: short stacking energy: -204.636 Base-Backbone interact. energy: -1.098 local terms energy: -224.788240 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: -135.000 (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: 452 Temperature: 1.350000 Total energy: -784.622485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.622485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.022485 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -175.813 Base-Backbone interact. energy: -3.157 local terms energy: -219.052341 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: -138.600 (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: -1107.636626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.636626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.236626 (E_RNA) where: Base-Base interactions energy: -680.431 where: short stacking energy: -272.527 Base-Backbone interact. energy: 2.165 local terms energy: -288.970073 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -63.070 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -79.381 Dist. restrs. and SS energy: -140.400 (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: 453 Temperature: 0.950000 Total energy: -1073.281712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.281712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.081712 (E_RNA) where: Base-Base interactions energy: -647.029 where: short stacking energy: -273.885 Base-Backbone interact. energy: -1.385 local terms energy: -282.667719 where: bonds (distance) C4'-P energy: -57.515 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -77.296 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1035.491847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.491847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.491847 (E_RNA) where: Base-Base interactions energy: -607.237 where: short stacking energy: -249.507 Base-Backbone interact. energy: -2.989 local terms energy: -281.265231 where: bonds (distance) C4'-P energy: -58.133 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -64.108 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -72.830 Dist. restrs. and SS energy: -144.000 (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: 453 Temperature: 1.050000 Total energy: -1015.832291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.832291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.232291 (E_RNA) where: Base-Base interactions energy: -597.749 where: short stacking energy: -265.371 Base-Backbone interact. energy: 0.659 local terms energy: -280.142466 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -61.098 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -76.462 Dist. restrs. and SS energy: -138.600 (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: 453 Temperature: 1.100000 Total energy: -968.615852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.615852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.815852 (E_RNA) where: Base-Base interactions energy: -570.572 where: short stacking energy: -256.977 Base-Backbone interact. energy: -2.688 local terms energy: -258.556426 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -55.575 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: -136.800 (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: 453 Temperature: 1.150000 Total energy: -899.938149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.938149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.738149 (E_RNA) where: Base-Base interactions energy: -515.630 where: short stacking energy: -219.626 Base-Backbone interact. energy: -1.250 local terms energy: -240.858252 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: -142.200 (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: 453 Temperature: 1.200000 Total energy: -905.003957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.003957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.803957 (E_RNA) where: Base-Base interactions energy: -511.920 where: short stacking energy: -242.273 Base-Backbone interact. energy: -1.776 local terms energy: -249.108684 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -74.669 Dist. restrs. and SS energy: -142.200 (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: 453 Temperature: 1.250000 Total energy: -825.443712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.443712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.843712 (E_RNA) where: Base-Base interactions energy: -446.156 where: short stacking energy: -192.919 Base-Backbone interact. energy: -0.701 local terms energy: -239.986514 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -54.123 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: -138.600 (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: 453 Temperature: 1.300000 Total energy: -822.582128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.582128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.582128 (E_RNA) where: Base-Base interactions energy: -477.398 where: short stacking energy: -211.757 Base-Backbone interact. energy: -0.909 local terms energy: -200.275543 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: -144.000 (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: 453 Temperature: 1.350000 Total energy: -778.524416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.524416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.524416 (E_RNA) where: Base-Base interactions energy: -419.522 where: short stacking energy: -171.281 Base-Backbone interact. energy: 1.945 local terms energy: -216.946728 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: -144.000 (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: 454 Temperature: 0.900000 Total energy: -1083.522081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.522081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.522081 (E_RNA) where: Base-Base interactions energy: -651.706 where: short stacking energy: -262.339 Base-Backbone interact. energy: -3.153 local terms energy: -284.663089 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -76.551 Dist. restrs. and SS energy: -144.000 (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: 454 Temperature: 0.950000 Total energy: -1078.517159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.517159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.517159 (E_RNA) where: Base-Base interactions energy: -639.773 where: short stacking energy: -278.313 Base-Backbone interact. energy: -1.901 local terms energy: -292.843190 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -63.174 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -40.899 tors. eta vs tors. theta energy: -81.907 Dist. restrs. and SS energy: -144.000 (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: 454 Temperature: 1.000000 Total energy: -1021.063383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.063383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.663383 (E_RNA) where: Base-Base interactions energy: -613.480 where: short stacking energy: -262.945 Base-Backbone interact. energy: -1.782 local terms energy: -265.402076 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -71.990 Dist. restrs. and SS energy: -140.400 (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: 454 Temperature: 1.050000 Total energy: -988.617697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.617697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.417697 (E_RNA) where: Base-Base interactions energy: -590.875 where: short stacking energy: -248.056 Base-Backbone interact. energy: -0.841 local terms energy: -254.701980 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -65.965 Dist. restrs. and SS energy: -142.200 (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: 454 Temperature: 1.100000 Total energy: -958.779714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.779714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.779714 (E_RNA) where: Base-Base interactions energy: -562.570 where: short stacking energy: -255.011 Base-Backbone interact. energy: -1.749 local terms energy: -250.460139 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -68.318 Dist. restrs. and SS energy: -144.000 (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: 454 Temperature: 1.150000 Total energy: -910.579057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.579057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.179057 (E_RNA) where: Base-Base interactions energy: -512.747 where: short stacking energy: -233.838 Base-Backbone interact. energy: -0.752 local terms energy: -256.680224 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: -140.400 (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: 454 Temperature: 1.200000 Total energy: -909.636943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.636943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.236943 (E_RNA) where: Base-Base interactions energy: -535.268 where: short stacking energy: -242.678 Base-Backbone interact. energy: -0.803 local terms energy: -233.165808 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -67.161 Dist. restrs. and SS energy: -140.400 (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: 454 Temperature: 1.250000 Total energy: -850.035893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.035893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.235893 (E_RNA) where: Base-Base interactions energy: -477.689 where: short stacking energy: -193.114 Base-Backbone interact. energy: -0.607 local terms energy: -234.939965 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -53.690 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -788.139306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.139306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.739306 (E_RNA) where: Base-Base interactions energy: -437.627 where: short stacking energy: -171.851 Base-Backbone interact. energy: 0.668 local terms energy: -210.780656 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -58.742 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: -140.400 (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: 454 Temperature: 1.350000 Total energy: -811.045436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.045436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.645436 (E_RNA) where: Base-Base interactions energy: -445.742 where: short stacking energy: -181.904 Base-Backbone interact. energy: -0.799 local terms energy: -224.104503 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: -140.400 (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: 455 Temperature: 0.900000 Total energy: -1077.187556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.187556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.187556 (E_RNA) where: Base-Base interactions energy: -660.263 where: short stacking energy: -254.971 Base-Backbone interact. energy: -2.618 local terms energy: -270.307376 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -68.077 Dist. restrs. and SS energy: -144.000 (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: 455 Temperature: 0.950000 Total energy: -1066.718191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.718191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.718191 (E_RNA) where: Base-Base interactions energy: -631.224 where: short stacking energy: -258.026 Base-Backbone interact. energy: -3.237 local terms energy: -288.257321 where: bonds (distance) C4'-P energy: -58.567 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -58.351 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -74.107 Dist. restrs. and SS energy: -144.000 (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: 455 Temperature: 1.000000 Total energy: -1030.460415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.460415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.460415 (E_RNA) where: Base-Base interactions energy: -617.115 where: short stacking energy: -270.342 Base-Backbone interact. energy: 1.795 local terms energy: -271.140902 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -62.396 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: -144.000 (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: 455 Temperature: 1.050000 Total energy: -986.748833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.748833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.748833 (E_RNA) where: Base-Base interactions energy: -581.490 where: short stacking energy: -269.362 Base-Backbone interact. energy: 1.317 local terms energy: -262.576570 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -71.767 Dist. restrs. and SS energy: -144.000 (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: 455 Temperature: 1.100000 Total energy: -932.003411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.003411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.803411 (E_RNA) where: Base-Base interactions energy: -515.628 where: short stacking energy: -241.229 Base-Backbone interact. energy: -2.134 local terms energy: -272.041583 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -65.566 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -920.405943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.405943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.405943 (E_RNA) where: Base-Base interactions energy: -526.735 where: short stacking energy: -228.554 Base-Backbone interact. energy: -1.482 local terms energy: -248.189605 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -59.965 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -60.925 Dist. restrs. and SS energy: -144.000 (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: 455 Temperature: 1.200000 Total energy: -899.311755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.311755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.911755 (E_RNA) where: Base-Base interactions energy: -512.866 where: short stacking energy: -236.990 Base-Backbone interact. energy: -0.169 local terms energy: -245.877612 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -55.309 Dist. restrs. and SS energy: -140.400 (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: 455 Temperature: 1.250000 Total energy: -844.450287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.450287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.450287 (E_RNA) where: Base-Base interactions energy: -457.782 where: short stacking energy: -188.344 Base-Backbone interact. energy: -0.452 local terms energy: -242.216872 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: -144.000 (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: 455 Temperature: 1.300000 Total energy: -844.615772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.615772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.015772 (E_RNA) where: Base-Base interactions energy: -486.170 where: short stacking energy: -197.328 Base-Backbone interact. energy: 1.229 local terms energy: -221.075302 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: -138.600 (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: 455 Temperature: 1.350000 Total energy: -790.275185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.275185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.675185 (E_RNA) where: Base-Base interactions energy: -444.592 where: short stacking energy: -195.182 Base-Backbone interact. energy: -0.229 local terms energy: -206.854733 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: -138.600 (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: 456 Temperature: 0.900000 Total energy: -1088.513513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.513513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.113513 (E_RNA) where: Base-Base interactions energy: -662.202 where: short stacking energy: -286.663 Base-Backbone interact. energy: -4.022 local terms energy: -281.889467 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -48.002 tors. eta vs tors. theta energy: -78.754 Dist. restrs. and SS energy: -140.400 (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: -1077.324423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.324423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.324423 (E_RNA) where: Base-Base interactions energy: -655.964 where: short stacking energy: -268.640 Base-Backbone interact. energy: -4.145 local terms energy: -273.215340 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -73.866 Dist. restrs. and SS energy: -144.000 (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: 456 Temperature: 1.000000 Total energy: -1006.242479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.242479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.242479 (E_RNA) where: Base-Base interactions energy: -585.463 where: short stacking energy: -259.801 Base-Backbone interact. energy: -0.062 local terms energy: -276.717613 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -75.390 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1007.197647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.197647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.997647 (E_RNA) where: Base-Base interactions energy: -606.925 where: short stacking energy: -256.063 Base-Backbone interact. energy: 3.786 local terms energy: -261.858466 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -74.763 Dist. restrs. and SS energy: -142.200 (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: 456 Temperature: 1.100000 Total energy: -927.136029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.136029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.136029 (E_RNA) where: Base-Base interactions energy: -537.067 where: short stacking energy: -234.227 Base-Backbone interact. energy: 2.045 local terms energy: -248.113772 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -58.687 Dist. restrs. and SS energy: -144.000 (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: 456 Temperature: 1.150000 Total energy: -943.602770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.602770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.402770 (E_RNA) where: Base-Base interactions energy: -547.536 where: short stacking energy: -241.035 Base-Backbone interact. energy: -0.639 local terms energy: -253.227763 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: -142.200 (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: 456 Temperature: 1.200000 Total energy: -888.550372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.550372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.150372 (E_RNA) where: Base-Base interactions energy: -504.103 where: short stacking energy: -222.498 Base-Backbone interact. energy: 3.899 local terms energy: -247.946481 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -65.699 Dist. restrs. and SS energy: -140.400 (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: 456 Temperature: 1.250000 Total energy: -856.179012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.179012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.179012 (E_RNA) where: Base-Base interactions energy: -478.546 where: short stacking energy: -192.116 Base-Backbone interact. energy: -2.560 local terms energy: -231.072914 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: -144.000 (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: 456 Temperature: 1.300000 Total energy: -836.736777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.736777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.536777 (E_RNA) where: Base-Base interactions energy: -473.173 where: short stacking energy: -194.615 Base-Backbone interact. energy: -1.043 local terms energy: -220.320496 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: -142.200 (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: 456 Temperature: 1.350000 Total energy: -815.680484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.680484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.480484 (E_RNA) where: Base-Base interactions energy: -444.883 where: short stacking energy: -201.870 Base-Backbone interact. energy: -0.421 local terms energy: -228.176465 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: -142.200 (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: 457 Temperature: 0.900000 Total energy: -1092.419756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.419756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.419756 (E_RNA) where: Base-Base interactions energy: -662.419 where: short stacking energy: -268.904 Base-Backbone interact. energy: -1.193 local terms energy: -284.807988 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -75.013 Dist. restrs. and SS energy: -144.000 (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: 457 Temperature: 0.950000 Total energy: -1084.211663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.211663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.211663 (E_RNA) where: Base-Base interactions energy: -662.253 where: short stacking energy: -291.373 Base-Backbone interact. energy: -1.127 local terms energy: -276.831513 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -81.243 Dist. restrs. and SS energy: -144.000 (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: 457 Temperature: 1.000000 Total energy: -995.845110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.845110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.645110 (E_RNA) where: Base-Base interactions energy: -576.715 where: short stacking energy: -251.100 Base-Backbone interact. energy: -2.075 local terms energy: -274.855036 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -42.427 tors. eta vs tors. theta energy: -66.112 Dist. restrs. and SS energy: -142.200 (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: 457 Temperature: 1.050000 Total energy: -1011.982359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.982359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.982359 (E_RNA) where: Base-Base interactions energy: -600.317 where: short stacking energy: -257.087 Base-Backbone interact. energy: -1.041 local terms energy: -266.623691 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -68.099 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -72.999 Dist. restrs. and SS energy: -144.000 (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: 457 Temperature: 1.100000 Total energy: -924.667217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.667217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.467217 (E_RNA) where: Base-Base interactions energy: -514.789 where: short stacking energy: -230.219 Base-Backbone interact. energy: -1.260 local terms energy: -266.417494 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -45.209 tors. eta vs tors. theta energy: -63.770 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -915.581755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.581755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.581755 (E_RNA) where: Base-Base interactions energy: -523.260 where: short stacking energy: -226.302 Base-Backbone interact. energy: -0.004 local terms energy: -248.317728 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -57.826 Dist. restrs. and SS energy: -144.000 (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: 457 Temperature: 1.200000 Total energy: -921.561740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.561740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.561740 (E_RNA) where: Base-Base interactions energy: -509.964 where: short stacking energy: -223.773 Base-Backbone interact. energy: -0.675 local terms energy: -266.923364 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -58.836 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -58.055 Dist. restrs. and SS energy: -144.000 (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: 457 Temperature: 1.250000 Total energy: -836.672146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.672146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.872146 (E_RNA) where: Base-Base interactions energy: -480.841 where: short stacking energy: -213.710 Base-Backbone interact. energy: 1.734 local terms energy: -220.765862 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -822.351608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.351608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.151608 (E_RNA) where: Base-Base interactions energy: -464.350 where: short stacking energy: -206.396 Base-Backbone interact. energy: -0.450 local terms energy: -215.351902 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: -142.200 (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: 457 Temperature: 1.350000 Total energy: -788.939383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.939383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.739383 (E_RNA) where: Base-Base interactions energy: -458.012 where: short stacking energy: -182.318 Base-Backbone interact. energy: 0.883 local terms energy: -189.610445 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: -142.200 (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: 458 Temperature: 0.900000 Total energy: -1081.780805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.780805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.780805 (E_RNA) where: Base-Base interactions energy: -630.563 where: short stacking energy: -279.270 Base-Backbone interact. energy: -0.753 local terms energy: -306.464839 where: bonds (distance) C4'-P energy: -60.864 bonds (distance) P-C4' energy: -63.636 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -48.493 tors. eta vs tors. theta energy: -75.392 Dist. restrs. and SS energy: -144.000 (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: 458 Temperature: 0.950000 Total energy: -1075.581348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.581348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.381348 (E_RNA) where: Base-Base interactions energy: -656.750 where: short stacking energy: -269.685 Base-Backbone interact. energy: -1.270 local terms energy: -275.360741 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -61.208 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -73.102 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1008.508114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.508114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.108114 (E_RNA) where: Base-Base interactions energy: -595.070 where: short stacking energy: -251.758 Base-Backbone interact. energy: 1.008 local terms energy: -274.045388 where: bonds (distance) C4'-P energy: -54.692 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -59.292 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -69.337 Dist. restrs. and SS energy: -140.400 (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: 458 Temperature: 1.050000 Total energy: -999.540160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.540160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.540160 (E_RNA) where: Base-Base interactions energy: -581.126 where: short stacking energy: -242.547 Base-Backbone interact. energy: -0.565 local terms energy: -273.849385 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -46.023 tors. eta vs tors. theta energy: -64.709 Dist. restrs. and SS energy: -144.000 (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: 458 Temperature: 1.100000 Total energy: -925.708818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.708818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.508818 (E_RNA) where: Base-Base interactions energy: -542.656 where: short stacking energy: -249.724 Base-Backbone interact. energy: -0.373 local terms energy: -240.480555 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -68.174 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -925.361891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.361891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.161891 (E_RNA) where: Base-Base interactions energy: -541.466 where: short stacking energy: -230.193 Base-Backbone interact. energy: -2.998 local terms energy: -238.698758 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -54.755 Dist. restrs. and SS energy: -142.200 (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: 458 Temperature: 1.200000 Total energy: -886.511715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.511715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.511715 (E_RNA) where: Base-Base interactions energy: -509.649 where: short stacking energy: -219.358 Base-Backbone interact. energy: -0.615 local terms energy: -232.248277 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: -144.000 (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: -867.474082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.474082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.074082 (E_RNA) where: Base-Base interactions energy: -506.503 where: short stacking energy: -205.938 Base-Backbone interact. energy: -1.077 local terms energy: -219.493820 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: -140.400 (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: 458 Temperature: 1.300000 Total energy: -791.386640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.386640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.386640 (E_RNA) where: Base-Base interactions energy: -456.604 where: short stacking energy: -193.530 Base-Backbone interact. energy: -1.013 local terms energy: -198.769655 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: -135.000 (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: 458 Temperature: 1.350000 Total energy: -799.383926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.383926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.583926 (E_RNA) where: Base-Base interactions energy: -446.871 where: short stacking energy: -176.062 Base-Backbone interact. energy: -0.494 local terms energy: -215.218854 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: -136.800 (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: 459 Temperature: 0.900000 Total energy: -1093.734574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.734574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.534574 (E_RNA) where: Base-Base interactions energy: -665.510 where: short stacking energy: -289.152 Base-Backbone interact. energy: 0.054 local terms energy: -286.078690 where: bonds (distance) C4'-P energy: -57.249 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -79.988 Dist. restrs. and SS energy: -142.200 (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: 459 Temperature: 0.950000 Total energy: -1061.875873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.875873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.075873 (E_RNA) where: Base-Base interactions energy: -651.588 where: short stacking energy: -284.918 Base-Backbone interact. energy: -1.348 local terms energy: -272.139997 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -76.976 Dist. restrs. and SS energy: -136.800 (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: 459 Temperature: 1.000000 Total energy: -1011.785480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.785480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.585480 (E_RNA) where: Base-Base interactions energy: -604.221 where: short stacking energy: -273.267 Base-Backbone interact. energy: -0.772 local terms energy: -264.592703 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -72.126 Dist. restrs. and SS energy: -142.200 (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: 459 Temperature: 1.050000 Total energy: -949.824310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.824310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.224310 (E_RNA) where: Base-Base interactions energy: -537.372 where: short stacking energy: -232.740 Base-Backbone interact. energy: -1.492 local terms energy: -272.360311 where: bonds (distance) C4'-P energy: -55.963 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -62.669 Dist. restrs. and SS energy: -138.600 (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: 459 Temperature: 1.100000 Total energy: -1017.570119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.570119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.570119 (E_RNA) where: Base-Base interactions energy: -595.094 where: short stacking energy: -249.833 Base-Backbone interact. energy: -2.063 local terms energy: -276.413004 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -72.512 Dist. restrs. and SS energy: -144.000 (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: 459 Temperature: 1.150000 Total energy: -908.971293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.971293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.571293 (E_RNA) where: Base-Base interactions energy: -531.868 where: short stacking energy: -225.514 Base-Backbone interact. energy: -1.026 local terms energy: -235.677017 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: -140.400 (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: 459 Temperature: 1.200000 Total energy: -901.783641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.783641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.383640 (E_RNA) where: Base-Base interactions energy: -514.925 where: short stacking energy: -238.754 Base-Backbone interact. energy: -0.049 local terms energy: -246.409740 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -62.671 Dist. restrs. and SS energy: -140.400 (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: 459 Temperature: 1.250000 Total energy: -834.238809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.238809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.038809 (E_RNA) where: Base-Base interactions energy: -480.208 where: short stacking energy: -218.842 Base-Backbone interact. energy: 1.776 local terms energy: -213.606512 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: -142.200 (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: 459 Temperature: 1.300000 Total energy: -819.577097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.577097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.377097 (E_RNA) where: Base-Base interactions energy: -465.439 where: short stacking energy: -202.038 Base-Backbone interact. energy: -2.056 local terms energy: -209.881467 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: -142.200 (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: 459 Temperature: 1.350000 Total energy: -806.097356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.097356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.097356 (E_RNA) where: Base-Base interactions energy: -459.479 where: short stacking energy: -180.579 Base-Backbone interact. energy: -0.284 local terms energy: -202.334401 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: -144.000 (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: 460 Temperature: 0.900000 Total energy: -1071.186566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.186566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.186566 (E_RNA) where: Base-Base interactions energy: -636.077 where: short stacking energy: -278.133 Base-Backbone interact. energy: -1.683 local terms energy: -289.426338 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -65.653 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -68.491 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1064.165726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.165726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.965726 (E_RNA) where: Base-Base interactions energy: -653.859 where: short stacking energy: -268.388 Base-Backbone interact. energy: -3.868 local terms energy: -264.238999 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -56.581 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -72.496 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1048.392692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.392692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.192692 (E_RNA) where: Base-Base interactions energy: -622.258 where: short stacking energy: -264.412 Base-Backbone interact. energy: -0.731 local terms energy: -283.204179 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -64.019 flat angles P-C4'-P energy: -45.071 tors. eta vs tors. theta energy: -70.859 Dist. restrs. and SS energy: -142.200 (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: 460 Temperature: 1.050000 Total energy: -965.501114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.501114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.501114 (E_RNA) where: Base-Base interactions energy: -540.505 where: short stacking energy: -242.573 Base-Backbone interact. energy: -1.535 local terms energy: -279.461492 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -58.782 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -67.868 Dist. restrs. and SS energy: -144.000 (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: 460 Temperature: 1.100000 Total energy: -1018.731397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.731397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.731397 (E_RNA) where: Base-Base interactions energy: -608.919 where: short stacking energy: -248.412 Base-Backbone interact. energy: -3.555 local terms energy: -262.257919 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -70.128 Dist. restrs. and SS energy: -144.000 (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: 460 Temperature: 1.150000 Total energy: -921.835919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.835919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.635919 (E_RNA) where: Base-Base interactions energy: -522.153 where: short stacking energy: -230.989 Base-Backbone interact. energy: -1.629 local terms energy: -255.853506 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -63.695 Dist. restrs. and SS energy: -142.200 (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: 460 Temperature: 1.200000 Total energy: -858.423493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.423493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.023493 (E_RNA) where: Base-Base interactions energy: -505.412 where: short stacking energy: -206.896 Base-Backbone interact. energy: 0.544 local terms energy: -213.156301 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: -140.400 (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: 460 Temperature: 1.250000 Total energy: -841.287903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.287903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.487903 (E_RNA) where: Base-Base interactions energy: -484.578 where: short stacking energy: -213.822 Base-Backbone interact. energy: -0.844 local terms energy: -219.066764 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -820.966428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.966428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.766428 (E_RNA) where: Base-Base interactions energy: -462.132 where: short stacking energy: -203.285 Base-Backbone interact. energy: -0.620 local terms energy: -216.014757 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: -142.200 (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: 460 Temperature: 1.350000 Total energy: -823.184331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.184331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.784331 (E_RNA) where: Base-Base interactions energy: -483.653 where: short stacking energy: -198.058 Base-Backbone interact. energy: -2.816 local terms energy: -196.315965 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: -140.400 (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: 461 Temperature: 0.900000 Total energy: -1068.802405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.802405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.602405 (E_RNA) where: Base-Base interactions energy: -640.589 where: short stacking energy: -277.130 Base-Backbone interact. energy: -1.051 local terms energy: -284.962937 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -62.751 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -72.678 Dist. restrs. and SS energy: -142.200 (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: 461 Temperature: 0.950000 Total energy: -1086.693110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.693110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.693110 (E_RNA) where: Base-Base interactions energy: -653.553 where: short stacking energy: -267.716 Base-Backbone interact. energy: -3.559 local terms energy: -285.581905 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -76.369 Dist. restrs. and SS energy: -144.000 (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: 461 Temperature: 1.000000 Total energy: -1027.837648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.837648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.837648 (E_RNA) where: Base-Base interactions energy: -606.065 where: short stacking energy: -249.139 Base-Backbone interact. energy: 0.216 local terms energy: -277.988889 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -72.162 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1043.229587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.229587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.029587 (E_RNA) where: Base-Base interactions energy: -613.985 where: short stacking energy: -250.952 Base-Backbone interact. energy: -3.047 local terms energy: -283.997773 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -77.931 Dist. restrs. and SS energy: -142.200 (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: 461 Temperature: 1.100000 Total energy: -973.637282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.637282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.437282 (E_RNA) where: Base-Base interactions energy: -568.910 where: short stacking energy: -262.490 Base-Backbone interact. energy: -1.231 local terms energy: -261.296056 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -66.982 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -907.475197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.475197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.275197 (E_RNA) where: Base-Base interactions energy: -517.537 where: short stacking energy: -237.270 Base-Backbone interact. energy: 0.148 local terms energy: -247.885713 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -57.414 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -58.781 Dist. restrs. and SS energy: -142.200 (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: 461 Temperature: 1.200000 Total energy: -879.921157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.921157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.321157 (E_RNA) where: Base-Base interactions energy: -506.044 where: short stacking energy: -212.281 Base-Backbone interact. energy: -0.884 local terms energy: -234.392763 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: -138.600 (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: 461 Temperature: 1.250000 Total energy: -840.060675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.060675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.860675 (E_RNA) where: Base-Base interactions energy: -500.390 where: short stacking energy: -179.539 Base-Backbone interact. energy: -1.699 local terms energy: -195.771313 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: -142.200 (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: 461 Temperature: 1.300000 Total energy: -811.855971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.855971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.055971 (E_RNA) where: Base-Base interactions energy: -468.407 where: short stacking energy: -196.553 Base-Backbone interact. energy: -1.189 local terms energy: -205.460703 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: -136.800 (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: 461 Temperature: 1.350000 Total energy: -814.237209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.237209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.637209 (E_RNA) where: Base-Base interactions energy: -463.543 where: short stacking energy: -201.246 Base-Backbone interact. energy: 0.681 local terms energy: -212.775292 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -56.798 Dist. restrs. and SS energy: -138.600 (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: 462 Temperature: 0.900000 Total energy: -1095.854410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.854410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.854410 (E_RNA) where: Base-Base interactions energy: -668.805 where: short stacking energy: -276.222 Base-Backbone interact. energy: -2.751 local terms energy: -280.298046 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -71.244 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1067.397091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.397091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.197091 (E_RNA) where: Base-Base interactions energy: -642.833 where: short stacking energy: -269.315 Base-Backbone interact. energy: 0.459 local terms energy: -282.822940 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -77.354 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1044.679912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.679912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.279912 (E_RNA) where: Base-Base interactions energy: -630.948 where: short stacking energy: -265.814 Base-Backbone interact. energy: -1.708 local terms energy: -271.623326 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -72.414 Dist. restrs. and SS energy: -140.400 (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: 462 Temperature: 1.050000 Total energy: -1019.868848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.868848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.468848 (E_RNA) where: Base-Base interactions energy: -597.663 where: short stacking energy: -257.942 Base-Backbone interact. energy: -0.270 local terms energy: -281.535447 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -43.036 tors. eta vs tors. theta energy: -73.586 Dist. restrs. and SS energy: -140.400 (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: 462 Temperature: 1.100000 Total energy: -952.461170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.461170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.261170 (E_RNA) where: Base-Base interactions energy: -556.437 where: short stacking energy: -244.415 Base-Backbone interact. energy: -1.099 local terms energy: -252.725168 where: bonds (distance) C4'-P energy: -56.187 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -56.350 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -906.306999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.306999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.906999 (E_RNA) where: Base-Base interactions energy: -519.289 where: short stacking energy: -222.173 Base-Backbone interact. energy: -1.287 local terms energy: -245.331559 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -56.528 Dist. restrs. and SS energy: -140.400 (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: 462 Temperature: 1.200000 Total energy: -894.974506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.974506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.774506 (E_RNA) where: Base-Base interactions energy: -496.127 where: short stacking energy: -221.538 Base-Backbone interact. energy: -1.500 local terms energy: -255.147971 where: bonds (distance) C4'-P energy: -56.083 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -57.244 Dist. restrs. and SS energy: -142.200 (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: 462 Temperature: 1.250000 Total energy: -840.087110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.087110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.087110 (E_RNA) where: Base-Base interactions energy: -495.078 where: short stacking energy: -230.295 Base-Backbone interact. energy: -0.305 local terms energy: -200.704172 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: -144.000 (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: 462 Temperature: 1.300000 Total energy: -820.924740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.924740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.924740 (E_RNA) where: Base-Base interactions energy: -474.986 where: short stacking energy: -203.453 Base-Backbone interact. energy: -1.245 local terms energy: -200.694229 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: -144.000 (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: 462 Temperature: 1.350000 Total energy: -744.583133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.583133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.583133 (E_RNA) where: Base-Base interactions energy: -415.815 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.111 local terms energy: -193.656354 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: -135.000 (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: 463 Temperature: 0.900000 Total energy: -1081.553756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.553756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.353756 (E_RNA) where: Base-Base interactions energy: -649.138 where: short stacking energy: -280.395 Base-Backbone interact. energy: -1.687 local terms energy: -288.529309 where: bonds (distance) C4'-P energy: -59.424 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -75.075 Dist. restrs. and SS energy: -142.200 (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: 463 Temperature: 0.950000 Total energy: -1070.266119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.266119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.266119 (E_RNA) where: Base-Base interactions energy: -642.104 where: short stacking energy: -270.861 Base-Backbone interact. energy: -1.087 local terms energy: -283.074796 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -59.617 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -77.884 Dist. restrs. and SS energy: -144.000 (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: 463 Temperature: 1.000000 Total energy: -1022.731299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.731299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.731299 (E_RNA) where: Base-Base interactions energy: -604.319 where: short stacking energy: -262.364 Base-Backbone interact. energy: -0.220 local terms energy: -274.192514 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -72.297 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1024.730281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.730281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.330281 (E_RNA) where: Base-Base interactions energy: -610.047 where: short stacking energy: -264.897 Base-Backbone interact. energy: -1.119 local terms energy: -273.164123 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -80.285 Dist. restrs. and SS energy: -140.400 (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: 463 Temperature: 1.100000 Total energy: -961.634109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.634109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.634109 (E_RNA) where: Base-Base interactions energy: -537.516 where: short stacking energy: -249.232 Base-Backbone interact. energy: -1.025 local terms energy: -279.093939 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -67.462 Dist. restrs. and SS energy: -144.000 (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: 463 Temperature: 1.150000 Total energy: -915.263296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.263296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.063296 (E_RNA) where: Base-Base interactions energy: -523.845 where: short stacking energy: -241.046 Base-Backbone interact. energy: -1.247 local terms energy: -247.970992 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: -142.200 (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: 463 Temperature: 1.200000 Total energy: -854.572107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.572107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.372107 (E_RNA) where: Base-Base interactions energy: -499.670 where: short stacking energy: -213.479 Base-Backbone interact. energy: -0.922 local terms energy: -211.780484 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -859.758440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.758440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.758440 (E_RNA) where: Base-Base interactions energy: -512.750 where: short stacking energy: -225.170 Base-Backbone interact. energy: -0.170 local terms energy: -202.839010 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: -144.000 (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: 463 Temperature: 1.300000 Total energy: -824.571971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.571971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.971971 (E_RNA) where: Base-Base interactions energy: -465.844 where: short stacking energy: -198.332 Base-Backbone interact. energy: -2.299 local terms energy: -217.828839 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: -138.600 (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: 463 Temperature: 1.350000 Total energy: -771.435774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.435774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.235774 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -178.595 Base-Backbone interact. energy: -0.213 local terms energy: -205.280909 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: -142.200 (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: 464 Temperature: 0.900000 Total energy: -1091.482085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.482085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.482085 (E_RNA) where: Base-Base interactions energy: -660.781 where: short stacking energy: -270.020 Base-Backbone interact. energy: -1.180 local terms energy: -285.521009 where: bonds (distance) C4'-P energy: -53.760 bonds (distance) P-C4' energy: -56.062 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -75.425 Dist. restrs. and SS energy: -144.000 (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: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1079.843179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.843179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.843179 (E_RNA) where: Base-Base interactions energy: -651.425 where: short stacking energy: -269.778 Base-Backbone interact. energy: -1.043 local terms energy: -283.375030 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -79.847 Dist. restrs. and SS energy: -144.000 (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: 464 Temperature: 1.000000 Total energy: -1040.817636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.817636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.817636 (E_RNA) where: Base-Base interactions energy: -626.315 where: short stacking energy: -256.968 Base-Backbone interact. energy: -0.938 local terms energy: -269.564271 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -77.216 Dist. restrs. and SS energy: -144.000 (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: 464 Temperature: 1.050000 Total energy: -1009.823883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.823883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.623883 (E_RNA) where: Base-Base interactions energy: -599.467 where: short stacking energy: -269.909 Base-Backbone interact. energy: -3.105 local terms energy: -265.051987 where: bonds (distance) C4'-P energy: -57.780 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -61.636 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -63.587 Dist. restrs. and SS energy: -142.200 (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: 464 Temperature: 1.100000 Total energy: -941.102140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.102140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.102140 (E_RNA) where: Base-Base interactions energy: -550.444 where: short stacking energy: -236.526 Base-Backbone interact. energy: 0.354 local terms energy: -247.012746 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: -144.000 (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: 464 Temperature: 1.150000 Total energy: -921.769155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.769155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.369155 (E_RNA) where: Base-Base interactions energy: -536.036 where: short stacking energy: -232.521 Base-Backbone interact. energy: -1.392 local terms energy: -243.940877 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -58.183 Dist. restrs. and SS energy: -140.400 (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: 464 Temperature: 1.200000 Total energy: -852.489613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.489613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.889613 (E_RNA) where: Base-Base interactions energy: -511.174 where: short stacking energy: -207.969 Base-Backbone interact. energy: -1.111 local terms energy: -201.604063 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: -138.600 (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: 464 Temperature: 1.250000 Total energy: -845.286788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.286788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.286788 (E_RNA) where: Base-Base interactions energy: -467.614 where: short stacking energy: -211.117 Base-Backbone interact. energy: -0.562 local terms energy: -233.110732 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: -144.000 (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: 464 Temperature: 1.300000 Total energy: -809.761516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.761516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.561516 (E_RNA) where: Base-Base interactions energy: -461.181 where: short stacking energy: -183.480 Base-Backbone interact. energy: -1.406 local terms energy: -204.974394 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: -142.200 (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: 464 Temperature: 1.350000 Total energy: -814.723019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.723019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.723019 (E_RNA) where: Base-Base interactions energy: -448.973 where: short stacking energy: -192.499 Base-Backbone interact. energy: -2.328 local terms energy: -219.421775 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: -144.000 (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: 465 Temperature: 0.900000 Total energy: -1089.599578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.599578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.799578 (E_RNA) where: Base-Base interactions energy: -678.811 where: short stacking energy: -284.806 Base-Backbone interact. energy: -3.822 local terms energy: -270.166417 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -70.079 Dist. restrs. and SS energy: -136.800 (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: 465 Temperature: 0.950000 Total energy: -1078.181023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.181023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.781023 (E_RNA) where: Base-Base interactions energy: -649.360 where: short stacking energy: -274.513 Base-Backbone interact. energy: -2.716 local terms energy: -285.705088 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -69.686 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -75.554 Dist. restrs. and SS energy: -140.400 (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: 465 Temperature: 1.000000 Total energy: -1017.088983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.088983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.488983 (E_RNA) where: Base-Base interactions energy: -608.558 where: short stacking energy: -266.821 Base-Backbone interact. energy: -0.427 local terms energy: -269.503938 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -69.594 Dist. restrs. and SS energy: -138.600 (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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1003.536668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.536668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.336668 (E_RNA) where: Base-Base interactions energy: -592.056 where: short stacking energy: -259.202 Base-Backbone interact. energy: -1.232 local terms energy: -268.048438 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -67.894 Dist. restrs. and SS energy: -142.200 (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: 465 Temperature: 1.100000 Total energy: -955.051040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.051040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.651040 (E_RNA) where: Base-Base interactions energy: -554.234 where: short stacking energy: -260.692 Base-Backbone interact. energy: -2.230 local terms energy: -258.187071 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -56.378 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -65.006 Dist. restrs. and SS energy: -140.400 (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: 465 Temperature: 1.150000 Total energy: -924.194639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.194639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.194639 (E_RNA) where: Base-Base interactions energy: -546.431 where: short stacking energy: -246.948 Base-Backbone interact. energy: 0.424 local terms energy: -234.186922 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: -144.000 (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: 465 Temperature: 1.200000 Total energy: -856.696739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.696739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.096739 (E_RNA) where: Base-Base interactions energy: -484.648 where: short stacking energy: -212.870 Base-Backbone interact. energy: -0.506 local terms energy: -232.942284 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: -138.600 (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: 465 Temperature: 1.250000 Total energy: -810.049597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.049597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.249597 (E_RNA) where: Base-Base interactions energy: -459.107 where: short stacking energy: -192.904 Base-Backbone interact. energy: -0.910 local terms energy: -213.231800 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -813.354499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.354499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.954499 (E_RNA) where: Base-Base interactions energy: -478.661 where: short stacking energy: -199.956 Base-Backbone interact. energy: -0.692 local terms energy: -193.601868 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: -140.400 (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: 465 Temperature: 1.350000 Total energy: -790.434719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.434719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.834719 (E_RNA) where: Base-Base interactions energy: -460.527 where: short stacking energy: -189.058 Base-Backbone interact. energy: -0.544 local terms energy: -190.763752 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: -138.600 (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: 466 Temperature: 0.900000 Total energy: -1098.243359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.243359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.043359 (E_RNA) where: Base-Base interactions energy: -668.349 where: short stacking energy: -282.485 Base-Backbone interact. energy: -0.031 local terms energy: -287.663490 where: bonds (distance) C4'-P energy: -61.219 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -77.364 Dist. restrs. and SS energy: -142.200 (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: 466 Temperature: 0.950000 Total energy: -1088.774985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.774985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.774985 (E_RNA) where: Base-Base interactions energy: -645.586 where: short stacking energy: -274.977 Base-Backbone interact. energy: -0.929 local terms energy: -298.259584 where: bonds (distance) C4'-P energy: -57.003 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -62.276 flat angles P-C4'-P energy: -46.394 tors. eta vs tors. theta energy: -83.048 Dist. restrs. and SS energy: -144.000 (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: 466 Temperature: 1.000000 Total energy: -1034.652898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.652898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.652898 (E_RNA) where: Base-Base interactions energy: -620.444 where: short stacking energy: -270.229 Base-Backbone interact. energy: -2.756 local terms energy: -267.453081 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -59.091 flat angles P-C4'-P energy: -45.609 tors. eta vs tors. theta energy: -72.455 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1006.764994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.764994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.564994 (E_RNA) where: Base-Base interactions energy: -593.742 where: short stacking energy: -260.518 Base-Backbone interact. energy: -0.603 local terms energy: -270.219516 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: -142.200 (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: 466 Temperature: 1.100000 Total energy: -952.411449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.411449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.211449 (E_RNA) where: Base-Base interactions energy: -555.333 where: short stacking energy: -234.433 Base-Backbone interact. energy: -1.726 local terms energy: -253.152534 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -58.495 Dist. restrs. and SS energy: -142.200 (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: 466 Temperature: 1.150000 Total energy: -928.526592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.526592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.326592 (E_RNA) where: Base-Base interactions energy: -527.937 where: short stacking energy: -233.265 Base-Backbone interact. energy: -3.909 local terms energy: -254.480741 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -62.842 Dist. restrs. and SS energy: -142.200 (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: 466 Temperature: 1.200000 Total energy: -859.870318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.870318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.670318 (E_RNA) where: Base-Base interactions energy: -498.374 where: short stacking energy: -213.105 Base-Backbone interact. energy: -2.776 local terms energy: -216.519919 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -53.826 Dist. restrs. and SS energy: -142.200 (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: 466 Temperature: 1.250000 Total energy: -822.055726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.055726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.655726 (E_RNA) where: Base-Base interactions energy: -480.234 where: short stacking energy: -202.527 Base-Backbone interact. energy: -0.655 local terms energy: -200.766718 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: -140.400 (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: 466 Temperature: 1.300000 Total energy: -782.688951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.688951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.688951 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -174.714 Base-Backbone interact. energy: -1.400 local terms energy: -223.935939 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: -135.000 (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: 466 Temperature: 1.350000 Total energy: -799.168332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.168332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.968332 (E_RNA) where: Base-Base interactions energy: -456.717 where: short stacking energy: -187.530 Base-Backbone interact. energy: 0.155 local terms energy: -200.406278 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: -142.200 (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: 467 Temperature: 0.900000 Total energy: -1088.461425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.461425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.061425 (E_RNA) where: Base-Base interactions energy: -651.864 where: short stacking energy: -283.263 Base-Backbone interact. energy: -2.174 local terms energy: -294.023670 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -77.505 Dist. restrs. and SS energy: -140.400 (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: 467 Temperature: 0.950000 Total energy: -1070.967689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.967689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.767689 (E_RNA) where: Base-Base interactions energy: -657.866 where: short stacking energy: -284.333 Base-Backbone interact. energy: 0.710 local terms energy: -271.612227 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -78.497 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1020.732700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.732700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.332700 (E_RNA) where: Base-Base interactions energy: -620.397 where: short stacking energy: -264.107 Base-Backbone interact. energy: 0.246 local terms energy: -260.182505 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -63.568 Dist. restrs. and SS energy: -140.400 (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: -1029.018951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.018951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.618951 (E_RNA) where: Base-Base interactions energy: -605.485 where: short stacking energy: -264.069 Base-Backbone interact. energy: -1.951 local terms energy: -281.183182 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -75.439 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -924.568218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.568218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.368218 (E_RNA) where: Base-Base interactions energy: -547.570 where: short stacking energy: -242.837 Base-Backbone interact. energy: -1.340 local terms energy: -233.458972 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -56.420 Dist. restrs. and SS energy: -142.200 (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: 467 Temperature: 1.150000 Total energy: -906.966608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.966608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.766608 (E_RNA) where: Base-Base interactions energy: -506.672 where: short stacking energy: -218.746 Base-Backbone interact. energy: 1.179 local terms energy: -259.273969 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -57.803 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -54.061 Dist. restrs. and SS energy: -142.200 (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: 467 Temperature: 1.200000 Total energy: -858.246120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.246120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.046120 (E_RNA) where: Base-Base interactions energy: -480.132 where: short stacking energy: -206.919 Base-Backbone interact. energy: -0.603 local terms energy: -235.311026 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: -142.200 (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: 467 Temperature: 1.250000 Total energy: -859.535135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.535135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.335135 (E_RNA) where: Base-Base interactions energy: -487.189 where: short stacking energy: -208.132 Base-Backbone interact. energy: -1.239 local terms energy: -228.907120 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: -142.200 (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: 467 Temperature: 1.300000 Total energy: -802.259038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.259038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.659038 (E_RNA) where: Base-Base interactions energy: -440.504 where: short stacking energy: -183.197 Base-Backbone interact. energy: -1.234 local terms energy: -221.920340 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: -138.600 (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: 467 Temperature: 1.350000 Total energy: -786.866116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.866116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.866116 (E_RNA) where: Base-Base interactions energy: -471.180 where: short stacking energy: -188.884 Base-Backbone interact. energy: 1.702 local terms energy: -182.388027 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: -135.000 (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: 468 Temperature: 0.900000 Total energy: -1081.024369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.024369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.824369 (E_RNA) where: Base-Base interactions energy: -636.579 where: short stacking energy: -276.533 Base-Backbone interact. energy: -1.544 local terms energy: -300.701572 where: bonds (distance) C4'-P energy: -57.073 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -78.863 Dist. restrs. and SS energy: -142.200 (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: 468 Temperature: 0.950000 Total energy: -1065.801410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.801410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.601410 (E_RNA) where: Base-Base interactions energy: -641.278 where: short stacking energy: -289.884 Base-Backbone interact. energy: -2.209 local terms energy: -280.113851 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -61.923 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -72.798 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1024.005169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.005169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.005169 (E_RNA) where: Base-Base interactions energy: -620.317 where: short stacking energy: -261.771 Base-Backbone interact. energy: -0.872 local terms energy: -258.816424 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -62.705 flat angles P-C4'-P energy: -42.718 tors. eta vs tors. theta energy: -62.030 Dist. restrs. and SS energy: -144.000 (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: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1045.093456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.093456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.093456 (E_RNA) where: Base-Base interactions energy: -623.148 where: short stacking energy: -270.505 Base-Backbone interact. energy: -5.022 local terms energy: -272.922658 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -59.968 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -70.973 Dist. restrs. and SS energy: -144.000 (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: 468 Temperature: 1.100000 Total energy: -945.522534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.522534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.522534 (E_RNA) where: Base-Base interactions energy: -553.360 where: short stacking energy: -226.216 Base-Backbone interact. energy: -0.526 local terms energy: -247.637303 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -60.321 Dist. restrs. and SS energy: -144.000 (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: 468 Temperature: 1.150000 Total energy: -928.599410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.599410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.599410 (E_RNA) where: Base-Base interactions energy: -532.931 where: short stacking energy: -233.775 Base-Backbone interact. energy: -0.481 local terms energy: -251.186615 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -71.147 Dist. restrs. and SS energy: -144.000 (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: 468 Temperature: 1.200000 Total energy: -879.431565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.431565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.031565 (E_RNA) where: Base-Base interactions energy: -515.288 where: short stacking energy: -217.585 Base-Backbone interact. energy: -0.687 local terms energy: -223.056759 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: -140.400 (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: 468 Temperature: 1.250000 Total energy: -852.510103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.510103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.110103 (E_RNA) where: Base-Base interactions energy: -506.023 where: short stacking energy: -218.217 Base-Backbone interact. energy: -0.747 local terms energy: -205.340888 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -54.597 Dist. restrs. and SS energy: -140.400 (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: 468 Temperature: 1.300000 Total energy: -814.166300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.166300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.566300 (E_RNA) where: Base-Base interactions energy: -454.960 where: short stacking energy: -192.784 Base-Backbone interact. energy: -2.010 local terms energy: -218.596293 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: -138.600 (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: 468 Temperature: 1.350000 Total energy: -788.843723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.843723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.843722 (E_RNA) where: Base-Base interactions energy: -439.946 where: short stacking energy: -179.467 Base-Backbone interact. energy: -1.103 local terms energy: -203.794627 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: -144.000 (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: 469 Temperature: 0.900000 Total energy: -1088.364143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.364143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.364143 (E_RNA) where: Base-Base interactions energy: -664.058 where: short stacking energy: -286.575 Base-Backbone interact. energy: -0.771 local terms energy: -279.534841 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -72.771 Dist. restrs. and SS energy: -144.000 (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: 469 Temperature: 0.950000 Total energy: -1073.272016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.272016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.272016 (E_RNA) where: Base-Base interactions energy: -638.351 where: short stacking energy: -273.003 Base-Backbone interact. energy: -1.057 local terms energy: -289.863645 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -58.569 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -69.266 Dist. restrs. and SS energy: -144.000 (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: 469 Temperature: 1.000000 Total energy: -1014.297322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.297322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.697322 (E_RNA) where: Base-Base interactions energy: -610.543 where: short stacking energy: -254.207 Base-Backbone interact. energy: -1.960 local terms energy: -263.194592 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -66.228 Dist. restrs. and SS energy: -138.600 (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: 469 Temperature: 1.050000 Total energy: -1039.000609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.000609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.000609 (E_RNA) where: Base-Base interactions energy: -614.559 where: short stacking energy: -265.064 Base-Backbone interact. energy: -3.025 local terms energy: -277.416216 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -80.389 Dist. restrs. and SS energy: -144.000 (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: 469 Temperature: 1.100000 Total energy: -953.581453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.581453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.581453 (E_RNA) where: Base-Base interactions energy: -550.673 where: short stacking energy: -245.221 Base-Backbone interact. energy: -1.951 local terms energy: -256.957389 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -73.807 Dist. restrs. and SS energy: -144.000 (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: 469 Temperature: 1.150000 Total energy: -900.141118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.141118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.741118 (E_RNA) where: Base-Base interactions energy: -511.602 where: short stacking energy: -217.035 Base-Backbone interact. energy: 0.429 local terms energy: -248.568092 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -64.090 Dist. restrs. and SS energy: -140.400 (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: 469 Temperature: 1.200000 Total energy: -867.282150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.282150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.482150 (E_RNA) where: Base-Base interactions energy: -501.373 where: short stacking energy: -209.064 Base-Backbone interact. energy: 0.588 local terms energy: -229.697468 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: -136.800 (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: 469 Temperature: 1.250000 Total energy: -810.650447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.650447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.250447 (E_RNA) where: Base-Base interactions energy: -441.409 where: short stacking energy: -185.968 Base-Backbone interact. energy: -1.133 local terms energy: -227.708430 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: -140.400 (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: 469 Temperature: 1.300000 Total energy: -850.824865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.824865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.824865 (E_RNA) where: Base-Base interactions energy: -492.101 where: short stacking energy: -218.355 Base-Backbone interact. energy: -0.176 local terms energy: -214.548189 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: -144.000 (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: 469 Temperature: 1.350000 Total energy: -790.054534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.054534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.454534 (E_RNA) where: Base-Base interactions energy: -447.122 where: short stacking energy: -201.980 Base-Backbone interact. energy: 0.761 local terms energy: -205.093130 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: -138.600 (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: 470 Temperature: 0.900000 Total energy: -1090.058555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.058555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.858555 (E_RNA) where: Base-Base interactions energy: -664.293 where: short stacking energy: -268.426 Base-Backbone interact. energy: 0.629 local terms energy: -284.194378 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -78.302 Dist. restrs. and SS energy: -142.200 (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: 470 Temperature: 0.950000 Total energy: -1069.947364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.947364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.947364 (E_RNA) where: Base-Base interactions energy: -630.275 where: short stacking energy: -284.764 Base-Backbone interact. energy: -0.811 local terms energy: -294.861357 where: bonds (distance) C4'-P energy: -59.607 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -47.765 tors. eta vs tors. theta energy: -81.145 Dist. restrs. and SS energy: -144.000 (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: 470 Temperature: 1.000000 Total energy: -1045.213398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.213398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.013398 (E_RNA) where: Base-Base interactions energy: -619.513 where: short stacking energy: -266.218 Base-Backbone interact. energy: -0.354 local terms energy: -283.145760 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -59.712 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -41.983 tors. eta vs tors. theta energy: -75.650 Dist. restrs. and SS energy: -142.200 (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: 470 Temperature: 1.050000 Total energy: -978.605160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.605160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.205160 (E_RNA) where: Base-Base interactions energy: -575.252 where: short stacking energy: -243.510 Base-Backbone interact. energy: -0.550 local terms energy: -262.403845 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -61.110 Dist. restrs. and SS energy: -140.400 (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: 470 Temperature: 1.100000 Total energy: -954.924641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.924641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.724641 (E_RNA) where: Base-Base interactions energy: -539.248 where: short stacking energy: -228.346 Base-Backbone interact. energy: 1.125 local terms energy: -274.601564 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -64.559 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -915.355333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.355333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.955333 (E_RNA) where: Base-Base interactions energy: -529.390 where: short stacking energy: -228.006 Base-Backbone interact. energy: 1.982 local terms energy: -247.546688 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -62.072 Dist. restrs. and SS energy: -140.400 (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: 470 Temperature: 1.200000 Total energy: -852.507040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.507040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.907040 (E_RNA) where: Base-Base interactions energy: -479.289 where: short stacking energy: -189.956 Base-Backbone interact. energy: 3.223 local terms energy: -237.840783 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -56.828 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: -138.600 (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: 470 Temperature: 1.250000 Total energy: -840.382888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.382888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.982888 (E_RNA) where: Base-Base interactions energy: -486.894 where: short stacking energy: -199.143 Base-Backbone interact. energy: 0.422 local terms energy: -213.511261 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: -140.400 (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: 470 Temperature: 1.300000 Total energy: -819.427579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.427579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.227579 (E_RNA) where: Base-Base interactions energy: -487.958 where: short stacking energy: -212.423 Base-Backbone interact. energy: 1.642 local terms energy: -199.911679 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: -133.200 (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: 470 Temperature: 1.350000 Total energy: -822.114842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.114842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.914842 (E_RNA) where: Base-Base interactions energy: -479.821 where: short stacking energy: -191.800 Base-Backbone interact. energy: -1.278 local terms energy: -198.815859 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: -142.200 (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: 471 Temperature: 0.900000 Total energy: -1087.711651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.711651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.511651 (E_RNA) where: Base-Base interactions energy: -654.870 where: short stacking energy: -285.526 Base-Backbone interact. energy: -0.835 local terms energy: -289.806936 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -61.533 flat angles P-C4'-P energy: -49.665 tors. eta vs tors. theta energy: -78.177 Dist. restrs. and SS energy: -142.200 (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: 471 Temperature: 0.950000 Total energy: -1069.363272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.363272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.963272 (E_RNA) where: Base-Base interactions energy: -633.639 where: short stacking energy: -284.978 Base-Backbone interact. energy: -3.749 local terms energy: -291.575143 where: bonds (distance) C4'-P energy: -56.661 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -84.769 Dist. restrs. and SS energy: -140.400 (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: 471 Temperature: 1.000000 Total energy: -1067.967785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.967785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.567785 (E_RNA) where: Base-Base interactions energy: -634.416 where: short stacking energy: -267.962 Base-Backbone interact. energy: -0.880 local terms energy: -292.272387 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -67.185 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: -140.400 (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: 471 Temperature: 1.050000 Total energy: -998.808565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.808565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.808565 (E_RNA) where: Base-Base interactions energy: -590.703 where: short stacking energy: -260.279 Base-Backbone interact. energy: -1.407 local terms energy: -262.699338 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -58.767 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -45.869 tors. eta vs tors. theta energy: -70.140 Dist. restrs. and SS energy: -144.000 (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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -951.987949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.987949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.587949 (E_RNA) where: Base-Base interactions energy: -564.149 where: short stacking energy: -252.212 Base-Backbone interact. energy: 0.602 local terms energy: -248.041831 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: -140.400 (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: 471 Temperature: 1.150000 Total energy: -915.057100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.057100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.057100 (E_RNA) where: Base-Base interactions energy: -531.064 where: short stacking energy: -228.780 Base-Backbone interact. energy: -1.377 local terms energy: -238.616729 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -46.510 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: -144.000 (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: -899.060020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.060020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.060020 (E_RNA) where: Base-Base interactions energy: -502.990 where: short stacking energy: -222.116 Base-Backbone interact. energy: -1.916 local terms energy: -250.154130 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -59.491 Dist. restrs. and SS energy: -144.000 (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: 471 Temperature: 1.250000 Total energy: -827.493239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.493239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.293239 (E_RNA) where: Base-Base interactions energy: -481.361 where: short stacking energy: -201.101 Base-Backbone interact. energy: -0.384 local terms energy: -203.548441 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: -142.200 (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: 471 Temperature: 1.300000 Total energy: -827.280952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.280952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.480952 (E_RNA) where: Base-Base interactions energy: -461.535 where: short stacking energy: -201.730 Base-Backbone interact. energy: -1.246 local terms energy: -227.699351 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: -136.800 (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: 471 Temperature: 1.350000 Total energy: -842.950905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.950905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.550905 (E_RNA) where: Base-Base interactions energy: -483.232 where: short stacking energy: -207.869 Base-Backbone interact. energy: 0.500 local terms energy: -219.819107 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: -140.400 (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: 472 Temperature: 0.900000 Total energy: -1108.434711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.434711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.234711 (E_RNA) where: Base-Base interactions energy: -672.584 where: short stacking energy: -287.108 Base-Backbone interact. energy: -0.403 local terms energy: -293.248012 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -65.412 flat angles P-C4'-P energy: -46.711 tors. eta vs tors. theta energy: -79.774 Dist. restrs. and SS energy: -142.200 (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: 472 Temperature: 0.950000 Total energy: -1079.131671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.131671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.931671 (E_RNA) where: Base-Base interactions energy: -635.369 where: short stacking energy: -278.415 Base-Backbone interact. energy: -1.752 local terms energy: -299.810521 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -60.545 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -78.201 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1059.638073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.638073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.438073 (E_RNA) where: Base-Base interactions energy: -643.251 where: short stacking energy: -267.968 Base-Backbone interact. energy: -3.042 local terms energy: -271.145009 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -72.038 Dist. restrs. and SS energy: -142.200 (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: 472 Temperature: 1.050000 Total energy: -958.945294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.945294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.345294 (E_RNA) where: Base-Base interactions energy: -555.681 where: short stacking energy: -242.986 Base-Backbone interact. energy: -0.330 local terms energy: -264.334574 where: bonds (distance) C4'-P energy: -57.563 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: -138.600 (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: 472 Temperature: 1.100000 Total energy: -932.698213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.698213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.498213 (E_RNA) where: Base-Base interactions energy: -534.839 where: short stacking energy: -233.575 Base-Backbone interact. energy: -1.861 local terms energy: -253.797394 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: -142.200 (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: 472 Temperature: 1.150000 Total energy: -916.025011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.025011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.625011 (E_RNA) where: Base-Base interactions energy: -529.391 where: short stacking energy: -223.685 Base-Backbone interact. energy: -1.097 local terms energy: -245.137074 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -62.360 Dist. restrs. and SS energy: -140.400 (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: 472 Temperature: 1.200000 Total energy: -891.876134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.876134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.476134 (E_RNA) where: Base-Base interactions energy: -503.940 where: short stacking energy: -216.765 Base-Backbone interact. energy: -1.159 local terms energy: -246.377147 where: bonds (distance) C4'-P energy: -55.625 bonds (distance) P-C4' energy: -61.158 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: -140.400 (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: 472 Temperature: 1.250000 Total energy: -877.878200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.878200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.678200 (E_RNA) where: Base-Base interactions energy: -506.036 where: short stacking energy: -193.701 Base-Backbone interact. energy: 2.645 local terms energy: -232.287305 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -60.590 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: -142.200 (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: 472 Temperature: 1.300000 Total energy: -837.811500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.811500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.611500 (E_RNA) where: Base-Base interactions energy: -489.748 where: short stacking energy: -215.722 Base-Backbone interact. energy: 4.871 local terms energy: -210.734473 where: bonds (distance) C4'-P energy: -55.336 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: -142.200 (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: 472 Temperature: 1.350000 Total energy: -750.181312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.181312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.581312 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -175.174 Base-Backbone interact. energy: 2.110 local terms energy: -217.170451 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: -120.600 (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: 473 Temperature: 0.900000 Total energy: -1131.599498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.599498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.199498 (E_RNA) where: Base-Base interactions energy: -682.969 where: short stacking energy: -298.423 Base-Backbone interact. energy: -2.552 local terms energy: -305.678170 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -60.961 flat angles C4'-P-C4' energy: -60.694 flat angles P-C4'-P energy: -50.806 tors. eta vs tors. theta energy: -81.220 Dist. restrs. and SS energy: -140.400 (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: 473 Temperature: 0.950000 Total energy: -1119.618676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.618676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.618676 (E_RNA) where: Base-Base interactions energy: -673.281 where: short stacking energy: -286.431 Base-Backbone interact. energy: -1.075 local terms energy: -301.262560 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -84.814 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1039.816067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.816067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.616067 (E_RNA) where: Base-Base interactions energy: -621.569 where: short stacking energy: -273.003 Base-Backbone interact. energy: 0.454 local terms energy: -276.500835 where: bonds (distance) C4'-P energy: -52.149 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -74.362 Dist. restrs. and SS energy: -142.200 (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: 473 Temperature: 1.050000 Total energy: -976.892686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.892686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.892686 (E_RNA) where: Base-Base interactions energy: -583.731 where: short stacking energy: -244.903 Base-Backbone interact. energy: -0.238 local terms energy: -248.923872 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -60.119 Dist. restrs. and SS energy: -144.000 (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: 473 Temperature: 1.100000 Total energy: -972.871311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.871311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.271311 (E_RNA) where: Base-Base interactions energy: -562.708 where: short stacking energy: -260.466 Base-Backbone interact. energy: 2.133 local terms energy: -273.695902 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -70.577 Dist. restrs. and SS energy: -138.600 (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: 473 Temperature: 1.150000 Total energy: -910.269933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.269933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.669933 (E_RNA) where: Base-Base interactions energy: -525.443 where: short stacking energy: -224.248 Base-Backbone interact. energy: -0.634 local terms energy: -245.592731 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -56.376 Dist. restrs. and SS energy: -138.600 (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: 473 Temperature: 1.200000 Total energy: -890.133343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.133343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.933343 (E_RNA) where: Base-Base interactions energy: -510.783 where: short stacking energy: -208.591 Base-Backbone interact. energy: -0.368 local terms energy: -236.783016 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: -142.200 (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: 473 Temperature: 1.250000 Total energy: -858.521753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.521753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.121753 (E_RNA) where: Base-Base interactions energy: -501.056 where: short stacking energy: -190.898 Base-Backbone interact. energy: -0.930 local terms energy: -216.136017 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: -140.400 (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: 473 Temperature: 1.300000 Total energy: -791.206785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.206785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.606785 (E_RNA) where: Base-Base interactions energy: -439.786 where: short stacking energy: -182.874 Base-Backbone interact. energy: -2.262 local terms energy: -210.558742 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: -138.600 (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: 473 Temperature: 1.350000 Total energy: -783.900266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.900266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.500266 (E_RNA) where: Base-Base interactions energy: -442.855 where: short stacking energy: -191.609 Base-Backbone interact. energy: -0.404 local terms energy: -218.241222 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: -122.400 (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: 474 Temperature: 0.900000 Total energy: -1093.350291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.350291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.150291 (E_RNA) where: Base-Base interactions energy: -669.904 where: short stacking energy: -292.092 Base-Backbone interact. energy: -0.909 local terms energy: -280.337663 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -63.623 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -76.832 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1083.633689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.633689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.633689 (E_RNA) where: Base-Base interactions energy: -651.065 where: short stacking energy: -280.083 Base-Backbone interact. energy: -2.584 local terms energy: -285.983988 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -78.524 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1041.861461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.861461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.661461 (E_RNA) where: Base-Base interactions energy: -628.154 where: short stacking energy: -273.566 Base-Backbone interact. energy: -1.198 local terms energy: -270.309581 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -73.053 Dist. restrs. and SS energy: -142.200 (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: 474 Temperature: 1.050000 Total energy: -970.907277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.907277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.507277 (E_RNA) where: Base-Base interactions energy: -546.215 where: short stacking energy: -249.565 Base-Backbone interact. energy: 0.379 local terms energy: -284.671255 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -74.587 Dist. restrs. and SS energy: -140.400 (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: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -986.477672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.477672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.077672 (E_RNA) where: Base-Base interactions energy: -584.176 where: short stacking energy: -263.644 Base-Backbone interact. energy: -0.086 local terms energy: -261.816338 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -72.000 Dist. restrs. and SS energy: -140.400 (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: 474 Temperature: 1.150000 Total energy: -921.809211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.809211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.409211 (E_RNA) where: Base-Base interactions energy: -548.000 where: short stacking energy: -226.066 Base-Backbone interact. energy: -2.249 local terms energy: -231.159734 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: -140.400 (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: 474 Temperature: 1.200000 Total energy: -868.536896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.536896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.136896 (E_RNA) where: Base-Base interactions energy: -503.819 where: short stacking energy: -199.656 Base-Backbone interact. energy: 3.726 local terms energy: -228.044233 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: -140.400 (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: 474 Temperature: 1.250000 Total energy: -861.794348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.794348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.794348 (E_RNA) where: Base-Base interactions energy: -501.480 where: short stacking energy: -206.191 Base-Backbone interact. energy: -1.361 local terms energy: -214.952635 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: -144.000 (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: 474 Temperature: 1.300000 Total energy: -825.421863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.421863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.021863 (E_RNA) where: Base-Base interactions energy: -470.673 where: short stacking energy: -198.307 Base-Backbone interact. energy: 0.482 local terms energy: -214.830725 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: -140.400 (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: 474 Temperature: 1.350000 Total energy: -760.709757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.709757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.509757 (E_RNA) where: Base-Base interactions energy: -404.618 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.362 local terms energy: -222.530117 where: bonds (distance) C4'-P energy: -56.063 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: -133.200 (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: 475 Temperature: 0.900000 Total energy: -1083.323957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.323957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.323957 (E_RNA) where: Base-Base interactions energy: -655.081 where: short stacking energy: -275.621 Base-Backbone interact. energy: -2.486 local terms energy: -281.756429 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -62.359 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -72.855 Dist. restrs. and SS energy: -144.000 (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: -1076.558979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.558979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.558979 (E_RNA) where: Base-Base interactions energy: -639.855 where: short stacking energy: -263.986 Base-Backbone interact. energy: -2.600 local terms energy: -290.103540 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -58.635 flat angles C4'-P-C4' energy: -67.067 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -80.166 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1031.486373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.486373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.286373 (E_RNA) where: Base-Base interactions energy: -610.806 where: short stacking energy: -264.078 Base-Backbone interact. energy: -1.133 local terms energy: -277.347165 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -72.751 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -996.368322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.368322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.168322 (E_RNA) where: Base-Base interactions energy: -593.566 where: short stacking energy: -267.650 Base-Backbone interact. energy: -1.419 local terms energy: -259.183464 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -57.004 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -73.746 Dist. restrs. and SS energy: -142.200 (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: 475 Temperature: 1.100000 Total energy: -977.364759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.364759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.164759 (E_RNA) where: Base-Base interactions energy: -580.201 where: short stacking energy: -253.700 Base-Backbone interact. energy: -0.671 local terms energy: -254.292090 where: bonds (distance) C4'-P energy: -57.399 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -66.468 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -917.278009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.278009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.878009 (E_RNA) where: Base-Base interactions energy: -535.066 where: short stacking energy: -225.545 Base-Backbone interact. energy: 0.454 local terms energy: -242.266445 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -40.545 tors. eta vs tors. theta energy: -63.745 Dist. restrs. and SS energy: -140.400 (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: 475 Temperature: 1.200000 Total energy: -904.394468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.394468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.394468 (E_RNA) where: Base-Base interactions energy: -529.194 where: short stacking energy: -213.999 Base-Backbone interact. energy: 0.322 local terms energy: -231.522897 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -56.479 Dist. restrs. and SS energy: -144.000 (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: 475 Temperature: 1.250000 Total energy: -841.106179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.106179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.906179 (E_RNA) where: Base-Base interactions energy: -493.043 where: short stacking energy: -202.160 Base-Backbone interact. energy: -0.364 local terms energy: -205.499672 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -55.052 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: -142.200 (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: 475 Temperature: 1.300000 Total energy: -815.360590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.360590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.360590 (E_RNA) where: Base-Base interactions energy: -468.717 where: short stacking energy: -187.317 Base-Backbone interact. energy: 1.550 local terms energy: -204.193605 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: -144.000 (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: 475 Temperature: 1.350000 Total energy: -750.211541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.211541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.411541 (E_RNA) where: Base-Base interactions energy: -424.281 where: short stacking energy: -182.886 Base-Backbone interact. energy: -0.353 local terms energy: -206.777744 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: -118.800 (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: 476 Temperature: 0.900000 Total energy: -1092.188456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.188456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.188456 (E_RNA) where: Base-Base interactions energy: -662.304 where: short stacking energy: -290.098 Base-Backbone interact. energy: -1.495 local terms energy: -284.389852 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -81.011 Dist. restrs. and SS energy: -144.000 (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: 476 Temperature: 0.950000 Total energy: -1081.404398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.404398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.004398 (E_RNA) where: Base-Base interactions energy: -650.796 where: short stacking energy: -284.203 Base-Backbone interact. energy: -1.897 local terms energy: -288.310925 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -61.080 flat angles P-C4'-P energy: -47.119 tors. eta vs tors. theta energy: -78.008 Dist. restrs. and SS energy: -140.400 (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: 476 Temperature: 1.000000 Total energy: -1003.790895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.790895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.590895 (E_RNA) where: Base-Base interactions energy: -586.284 where: short stacking energy: -257.005 Base-Backbone interact. energy: -0.267 local terms energy: -275.040163 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -63.737 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -67.770 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1020.045403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.045403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.045403 (E_RNA) where: Base-Base interactions energy: -603.191 where: short stacking energy: -252.763 Base-Backbone interact. energy: -2.053 local terms energy: -270.800957 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -60.566 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -65.290 Dist. restrs. and SS energy: -144.000 (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: 476 Temperature: 1.100000 Total energy: -938.851257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.851257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.851257 (E_RNA) where: Base-Base interactions energy: -531.710 where: short stacking energy: -226.816 Base-Backbone interact. energy: -1.603 local terms energy: -261.538780 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -60.807 Dist. restrs. and SS energy: -144.000 (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: 476 Temperature: 1.150000 Total energy: -893.273713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.273713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.273713 (E_RNA) where: Base-Base interactions energy: -506.152 where: short stacking energy: -213.861 Base-Backbone interact. energy: -1.695 local terms energy: -241.426680 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: -144.000 (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: 476 Temperature: 1.200000 Total energy: -896.051526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.051526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.651526 (E_RNA) where: Base-Base interactions energy: -517.814 where: short stacking energy: -217.179 Base-Backbone interact. energy: -2.588 local terms energy: -235.249955 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: -140.400 (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: 476 Temperature: 1.250000 Total energy: -862.072494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.072494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.872494 (E_RNA) where: Base-Base interactions energy: -505.201 where: short stacking energy: -211.719 Base-Backbone interact. energy: -1.418 local terms energy: -213.252976 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: -142.200 (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: 476 Temperature: 1.300000 Total energy: -760.445048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.445048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.645048 (E_RNA) where: Base-Base interactions energy: -433.915 where: short stacking energy: -193.631 Base-Backbone interact. energy: -0.569 local terms energy: -198.161351 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: -127.800 (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: 476 Temperature: 1.350000 Total energy: -782.807986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.807986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.207986 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -191.918 Base-Backbone interact. energy: -1.894 local terms energy: -200.888478 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: -138.600 (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: 477 Temperature: 0.900000 Total energy: -1080.674975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.674975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.274975 (E_RNA) where: Base-Base interactions energy: -646.739 where: short stacking energy: -277.420 Base-Backbone interact. energy: -0.622 local terms energy: -292.913369 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -82.575 Dist. restrs. and SS energy: -140.400 (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: 477 Temperature: 0.950000 Total energy: -1085.808351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.808351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.408351 (E_RNA) where: Base-Base interactions energy: -647.113 where: short stacking energy: -275.111 Base-Backbone interact. energy: -3.000 local terms energy: -295.295046 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -59.541 flat angles C4'-P-C4' energy: -67.102 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -80.037 Dist. restrs. and SS energy: -140.400 (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: 477 Temperature: 1.000000 Total energy: -1023.691022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.691022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.691022 (E_RNA) where: Base-Base interactions energy: -597.519 where: short stacking energy: -266.766 Base-Backbone interact. energy: -0.532 local terms energy: -281.639375 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -64.350 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -68.702 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1026.294601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.294601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.294601 (E_RNA) where: Base-Base interactions energy: -602.998 where: short stacking energy: -264.489 Base-Backbone interact. energy: -0.270 local terms energy: -279.026235 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -57.544 flat angles P-C4'-P energy: -44.183 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: -144.000 (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: 477 Temperature: 1.100000 Total energy: -954.295472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.295472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.295472 (E_RNA) where: Base-Base interactions energy: -545.219 where: short stacking energy: -250.515 Base-Backbone interact. energy: 0.073 local terms energy: -265.149691 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -57.852 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -67.647 Dist. restrs. and SS energy: -144.000 (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: 477 Temperature: 1.150000 Total energy: -938.950904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.950904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.550904 (E_RNA) where: Base-Base interactions energy: -552.222 where: short stacking energy: -226.460 Base-Backbone interact. energy: -0.511 local terms energy: -245.817733 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -65.023 Dist. restrs. and SS energy: -140.400 (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: 477 Temperature: 1.200000 Total energy: -887.322948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.322948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.122948 (E_RNA) where: Base-Base interactions energy: -526.814 where: short stacking energy: -232.782 Base-Backbone interact. energy: 0.480 local terms energy: -218.788557 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -55.761 Dist. restrs. and SS energy: -142.200 (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: 477 Temperature: 1.250000 Total energy: -800.705009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.705009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.905009 (E_RNA) where: Base-Base interactions energy: -460.703 where: short stacking energy: -191.474 Base-Backbone interact. energy: 1.988 local terms energy: -214.189435 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -863.407910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.407910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.407910 (E_RNA) where: Base-Base interactions energy: -508.951 where: short stacking energy: -211.405 Base-Backbone interact. energy: 6.490 local terms energy: -216.946172 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: -144.000 (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: 477 Temperature: 1.350000 Total energy: -795.990819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.990819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.590819 (E_RNA) where: Base-Base interactions energy: -444.096 where: short stacking energy: -172.457 Base-Backbone interact. energy: -1.010 local terms energy: -210.484545 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: -140.400 (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: 478 Temperature: 0.900000 Total energy: -1094.141032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.141032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.141032 (E_RNA) where: Base-Base interactions energy: -652.664 where: short stacking energy: -287.835 Base-Backbone interact. energy: -1.530 local terms energy: -295.947655 where: bonds (distance) C4'-P energy: -55.848 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -80.149 Dist. restrs. and SS energy: -144.000 (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: 478 Temperature: 0.950000 Total energy: -1075.996926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.996926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.796926 (E_RNA) where: Base-Base interactions energy: -647.485 where: short stacking energy: -275.196 Base-Backbone interact. energy: -1.987 local terms energy: -284.325181 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -61.290 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -77.630 Dist. restrs. and SS energy: -142.200 (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: 478 Temperature: 1.000000 Total energy: -1065.184971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.184971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.184971 (E_RNA) where: Base-Base interactions energy: -626.534 where: short stacking energy: -275.068 Base-Backbone interact. energy: 0.757 local terms energy: -295.407884 where: bonds (distance) C4'-P energy: -62.383 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -59.247 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -73.643 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -992.781452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.781452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.781452 (E_RNA) where: Base-Base interactions energy: -572.898 where: short stacking energy: -251.277 Base-Backbone interact. energy: -3.224 local terms energy: -272.659159 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: -144.000 (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: 478 Temperature: 1.100000 Total energy: -949.442626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.442626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.442626 (E_RNA) where: Base-Base interactions energy: -545.289 where: short stacking energy: -248.081 Base-Backbone interact. energy: -1.210 local terms energy: -258.943580 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -46.131 tors. eta vs tors. theta energy: -61.582 Dist. restrs. and SS energy: -144.000 (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: 478 Temperature: 1.150000 Total energy: -937.681196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.681196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.481196 (E_RNA) where: Base-Base interactions energy: -549.072 where: short stacking energy: -230.261 Base-Backbone interact. energy: 1.033 local terms energy: -247.442936 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -65.055 Dist. restrs. and SS energy: -142.200 (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: 478 Temperature: 1.200000 Total energy: -848.637783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.637783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.637783 (E_RNA) where: Base-Base interactions energy: -502.115 where: short stacking energy: -209.975 Base-Backbone interact. energy: 1.232 local terms energy: -203.754595 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: -144.000 (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: 478 Temperature: 1.250000 Total energy: -816.503902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.503902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.303902 (E_RNA) where: Base-Base interactions energy: -469.418 where: short stacking energy: -191.176 Base-Backbone interact. energy: 3.236 local terms energy: -217.121725 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: -133.200 (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: 478 Temperature: 1.300000 Total energy: -832.019929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.019929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.819929 (E_RNA) where: Base-Base interactions energy: -455.310 where: short stacking energy: -197.622 Base-Backbone interact. energy: -1.933 local terms energy: -232.577417 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -56.482 Dist. restrs. and SS energy: -142.200 (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: 478 Temperature: 1.350000 Total energy: -772.740641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.740641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.340641 (E_RNA) where: Base-Base interactions energy: -446.745 where: short stacking energy: -174.023 Base-Backbone interact. energy: 1.949 local terms energy: -187.544951 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: -140.400 (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: 479 Temperature: 0.900000 Total energy: -1094.168577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.168577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.168577 (E_RNA) where: Base-Base interactions energy: -661.468 where: short stacking energy: -275.161 Base-Backbone interact. energy: 0.108 local terms energy: -288.808381 where: bonds (distance) C4'-P energy: -55.680 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -61.817 flat angles P-C4'-P energy: -44.551 tors. eta vs tors. theta energy: -74.309 Dist. restrs. and SS energy: -144.000 (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: 479 Temperature: 0.950000 Total energy: -1080.981156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.981156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.981156 (E_RNA) where: Base-Base interactions energy: -656.530 where: short stacking energy: -272.429 Base-Backbone interact. energy: -2.845 local terms energy: -277.605328 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -44.012 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1060.307763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.307763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.107763 (E_RNA) where: Base-Base interactions energy: -657.061 where: short stacking energy: -289.750 Base-Backbone interact. energy: 0.143 local terms energy: -261.188900 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -62.018 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -79.723 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -969.288554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.288554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.688554 (E_RNA) where: Base-Base interactions energy: -564.916 where: short stacking energy: -238.248 Base-Backbone interact. energy: -1.434 local terms energy: -264.338353 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -73.668 Dist. restrs. and SS energy: -138.600 (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: 479 Temperature: 1.100000 Total energy: -929.806433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.806433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.606433 (E_RNA) where: Base-Base interactions energy: -546.067 where: short stacking energy: -231.775 Base-Backbone interact. energy: -1.179 local terms energy: -240.360248 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -67.511 Dist. restrs. and SS energy: -142.200 (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: 479 Temperature: 1.150000 Total energy: -923.229002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.229002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.229002 (E_RNA) where: Base-Base interactions energy: -533.274 where: short stacking energy: -228.820 Base-Backbone interact. energy: 0.634 local terms energy: -246.589072 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -63.404 Dist. restrs. and SS energy: -144.000 (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: 479 Temperature: 1.200000 Total energy: -881.062962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.062962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.662962 (E_RNA) where: Base-Base interactions energy: -514.459 where: short stacking energy: -203.717 Base-Backbone interact. energy: -1.195 local terms energy: -225.008808 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: -140.400 (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: 479 Temperature: 1.250000 Total energy: -880.181534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.181534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.581534 (E_RNA) where: Base-Base interactions energy: -508.270 where: short stacking energy: -219.712 Base-Backbone interact. energy: -1.822 local terms energy: -231.488984 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: -138.600 (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: 479 Temperature: 1.300000 Total energy: -783.132822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.132822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.332822 (E_RNA) where: Base-Base interactions energy: -441.028 where: short stacking energy: -188.887 Base-Backbone interact. energy: -0.257 local terms energy: -214.047595 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: -127.800 (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: 479 Temperature: 1.350000 Total energy: -776.482505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.482505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.482505 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -191.292 Base-Backbone interact. energy: 0.848 local terms energy: -205.326482 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: -144.000 (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: 480 Temperature: 0.900000 Total energy: -1099.966949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.966949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.766949 (E_RNA) where: Base-Base interactions energy: -657.855 where: short stacking energy: -277.712 Base-Backbone interact. energy: -1.478 local terms energy: -298.434056 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -63.601 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -85.353 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1078.811198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.811198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.811198 (E_RNA) where: Base-Base interactions energy: -648.225 where: short stacking energy: -272.746 Base-Backbone interact. energy: -3.587 local terms energy: -282.999177 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -60.340 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -79.881 Dist. restrs. and SS energy: -144.000 (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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1057.279448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.279448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.079448 (E_RNA) where: Base-Base interactions energy: -641.218 where: short stacking energy: -269.330 Base-Backbone interact. energy: -3.268 local terms energy: -270.594114 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -76.576 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -983.005260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.005260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.005260 (E_RNA) where: Base-Base interactions energy: -576.749 where: short stacking energy: -256.981 Base-Backbone interact. energy: 0.895 local terms energy: -263.151302 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: -144.000 (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: 480 Temperature: 1.100000 Total energy: -948.139652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.139652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.539652 (E_RNA) where: Base-Base interactions energy: -545.655 where: short stacking energy: -243.104 Base-Backbone interact. energy: -1.444 local terms energy: -262.440279 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -59.610 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -67.623 Dist. restrs. and SS energy: -138.600 (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: 480 Temperature: 1.150000 Total energy: -908.017594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.017594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.417594 (E_RNA) where: Base-Base interactions energy: -528.522 where: short stacking energy: -230.189 Base-Backbone interact. energy: -0.229 local terms energy: -240.665819 where: bonds (distance) C4'-P energy: -53.327 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: -138.600 (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: 480 Temperature: 1.200000 Total energy: -865.936133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.936133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.936133 (E_RNA) where: Base-Base interactions energy: -494.685 where: short stacking energy: -203.772 Base-Backbone interact. energy: -1.490 local terms energy: -225.760513 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: -144.000 (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: 480 Temperature: 1.250000 Total energy: -837.890767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.890767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.090767 (E_RNA) where: Base-Base interactions energy: -486.569 where: short stacking energy: -202.814 Base-Backbone interact. energy: -0.656 local terms energy: -213.865872 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: -136.800 (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: 480 Temperature: 1.300000 Total energy: -792.698512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.698512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.498512 (E_RNA) where: Base-Base interactions energy: -453.055 where: short stacking energy: -194.417 Base-Backbone interact. energy: -0.534 local terms energy: -205.908984 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: -133.200 (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: 480 Temperature: 1.350000 Total energy: -777.989733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.989733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.589733 (E_RNA) where: Base-Base interactions energy: -439.830 where: short stacking energy: -177.194 Base-Backbone interact. energy: -1.252 local terms energy: -214.507752 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -41.948 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: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1103.461375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.461375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.061375 (E_RNA) where: Base-Base interactions energy: -665.330 where: short stacking energy: -275.873 Base-Backbone interact. energy: -2.584 local terms energy: -295.146988 where: bonds (distance) C4'-P energy: -58.748 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -61.738 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -80.579 Dist. restrs. and SS energy: -140.400 (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: 481 Temperature: 0.950000 Total energy: -1064.913694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.913694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.513694 (E_RNA) where: Base-Base interactions energy: -652.185 where: short stacking energy: -272.632 Base-Backbone interact. energy: -3.591 local terms energy: -268.737217 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -76.765 Dist. restrs. and SS energy: -140.400 (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: 481 Temperature: 1.000000 Total energy: -1069.439738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.439738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.239738 (E_RNA) where: Base-Base interactions energy: -642.797 where: short stacking energy: -276.582 Base-Backbone interact. energy: -1.465 local terms energy: -282.977410 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -75.380 Dist. restrs. and SS energy: -142.200 (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: 481 Temperature: 1.050000 Total energy: -975.530872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.530872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.530872 (E_RNA) where: Base-Base interactions energy: -566.875 where: short stacking energy: -240.811 Base-Backbone interact. energy: -2.946 local terms energy: -261.710305 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -68.387 Dist. restrs. and SS energy: -144.000 (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: 481 Temperature: 1.100000 Total energy: -974.135882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.135882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.135882 (E_RNA) where: Base-Base interactions energy: -577.390 where: short stacking energy: -245.063 Base-Backbone interact. energy: -1.450 local terms energy: -251.296447 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -65.863 Dist. restrs. and SS energy: -144.000 (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: 481 Temperature: 1.150000 Total energy: -907.530287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.530287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.930287 (E_RNA) where: Base-Base interactions energy: -511.215 where: short stacking energy: -230.485 Base-Backbone interact. energy: -1.961 local terms energy: -255.754064 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -58.956 Dist. restrs. and SS energy: -138.600 (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: 481 Temperature: 1.200000 Total energy: -872.239701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.239701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.039701 (E_RNA) where: Base-Base interactions energy: -506.418 where: short stacking energy: -213.230 Base-Backbone interact. energy: -2.730 local terms energy: -220.891217 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: -142.200 (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: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -856.967972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.967972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.967972 (E_RNA) where: Base-Base interactions energy: -492.980 where: short stacking energy: -197.268 Base-Backbone interact. energy: 0.256 local terms energy: -220.244022 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: -144.000 (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: 481 Temperature: 1.300000 Total energy: -833.675887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.675887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.475887 (E_RNA) where: Base-Base interactions energy: -480.291 where: short stacking energy: -218.039 Base-Backbone interact. energy: -2.620 local terms energy: -208.565167 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: -142.200 (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: 481 Temperature: 1.350000 Total energy: -750.595610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.595610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.995610 (E_RNA) where: Base-Base interactions energy: -421.953 where: short stacking energy: -172.248 Base-Backbone interact. energy: 1.950 local terms energy: -200.993283 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: -129.600 (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: 482 Temperature: 0.900000 Total energy: -1090.313088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.313088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.313088 (E_RNA) where: Base-Base interactions energy: -663.993 where: short stacking energy: -275.681 Base-Backbone interact. energy: -0.627 local terms energy: -281.693226 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -62.534 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -83.012 Dist. restrs. and SS energy: -144.000 (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: 482 Temperature: 0.950000 Total energy: -1081.556155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.556155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.356155 (E_RNA) where: Base-Base interactions energy: -646.469 where: short stacking energy: -284.793 Base-Backbone interact. energy: -1.752 local terms energy: -291.135613 where: bonds (distance) C4'-P energy: -61.185 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -79.054 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1045.164999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.164999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.964999 (E_RNA) where: Base-Base interactions energy: -629.231 where: short stacking energy: -278.468 Base-Backbone interact. energy: -1.305 local terms energy: -272.428471 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -80.038 Dist. restrs. and SS energy: -142.200 (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: 482 Temperature: 1.050000 Total energy: -990.560127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.560127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.560127 (E_RNA) where: Base-Base interactions energy: -573.571 where: short stacking energy: -249.735 Base-Backbone interact. energy: -1.061 local terms energy: -271.927840 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -70.380 Dist. restrs. and SS energy: -144.000 (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: 482 Temperature: 1.100000 Total energy: -994.759273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.759273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.559273 (E_RNA) where: Base-Base interactions energy: -574.068 where: short stacking energy: -272.318 Base-Backbone interact. energy: -2.299 local terms energy: -276.192426 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -76.583 Dist. restrs. and SS energy: -142.200 (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: 482 Temperature: 1.150000 Total energy: -903.385698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.385698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.385698 (E_RNA) where: Base-Base interactions energy: -527.439 where: short stacking energy: -201.906 Base-Backbone interact. energy: -1.342 local terms energy: -230.605484 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: -144.000 (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: 482 Temperature: 1.200000 Total energy: -906.579453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.579453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.179453 (E_RNA) where: Base-Base interactions energy: -506.626 where: short stacking energy: -213.000 Base-Backbone interact. energy: -0.592 local terms energy: -258.961178 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -61.802 Dist. restrs. and SS energy: -140.400 (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: 482 Temperature: 1.250000 Total energy: -848.359728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.359728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.359728 (E_RNA) where: Base-Base interactions energy: -486.755 where: short stacking energy: -208.923 Base-Backbone interact. energy: 1.570 local terms energy: -219.175020 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: -144.000 (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: 482 Temperature: 1.300000 Total energy: -839.032900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.032900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.632900 (E_RNA) where: Base-Base interactions energy: -471.242 where: short stacking energy: -196.277 Base-Backbone interact. energy: 0.667 local terms energy: -228.058319 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: -140.400 (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: 482 Temperature: 1.350000 Total energy: -742.484940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.484940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.484940 (E_RNA) where: Base-Base interactions energy: -400.917 where: short stacking energy: -164.868 Base-Backbone interact. energy: -1.758 local terms energy: -204.810685 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: -135.000 (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: 483 Temperature: 0.900000 Total energy: -1100.090333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.090333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.090333 (E_RNA) where: Base-Base interactions energy: -665.649 where: short stacking energy: -269.869 Base-Backbone interact. energy: -2.033 local terms energy: -288.408356 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -58.279 flat angles C4'-P-C4' energy: -63.142 flat angles P-C4'-P energy: -47.713 tors. eta vs tors. theta energy: -75.478 Dist. restrs. and SS energy: -144.000 (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: 483 Temperature: 0.950000 Total energy: -1076.800616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.800616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.600616 (E_RNA) where: Base-Base interactions energy: -649.733 where: short stacking energy: -282.259 Base-Backbone interact. energy: -1.378 local terms energy: -283.489633 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -81.876 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1058.944214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.944214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.944214 (E_RNA) where: Base-Base interactions energy: -631.481 where: short stacking energy: -265.739 Base-Backbone interact. energy: -3.585 local terms energy: -279.878416 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -62.786 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -78.241 Dist. restrs. and SS energy: -144.000 (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: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -991.275044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.275044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.875044 (E_RNA) where: Base-Base interactions energy: -588.765 where: short stacking energy: -271.632 Base-Backbone interact. energy: -0.808 local terms energy: -261.301779 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -72.454 Dist. restrs. and SS energy: -140.400 (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: 483 Temperature: 1.100000 Total energy: -967.537464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.537464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.537464 (E_RNA) where: Base-Base interactions energy: -564.206 where: short stacking energy: -262.237 Base-Backbone interact. energy: -0.887 local terms energy: -258.444288 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -66.560 Dist. restrs. and SS energy: -144.000 (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: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -925.473403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.473403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.473403 (E_RNA) where: Base-Base interactions energy: -539.221 where: short stacking energy: -234.669 Base-Backbone interact. energy: -1.064 local terms energy: -241.188637 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -61.153 Dist. restrs. and SS energy: -144.000 (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: 483 Temperature: 1.200000 Total energy: -907.226453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.226453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.026453 (E_RNA) where: Base-Base interactions energy: -526.092 where: short stacking energy: -223.425 Base-Backbone interact. energy: -1.361 local terms energy: -237.573778 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: -142.200 (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: 483 Temperature: 1.250000 Total energy: -865.605385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.605385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.405385 (E_RNA) where: Base-Base interactions energy: -514.010 where: short stacking energy: -212.152 Base-Backbone interact. energy: 0.942 local terms energy: -210.337173 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -56.401 Dist. restrs. and SS energy: -142.200 (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: 483 Temperature: 1.300000 Total energy: -827.741190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.741190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.741190 (E_RNA) where: Base-Base interactions energy: -497.030 where: short stacking energy: -222.270 Base-Backbone interact. energy: 2.995 local terms energy: -189.706496 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: -144.000 (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: 483 Temperature: 1.350000 Total energy: -749.310783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.310783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.510783 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -184.437 Base-Backbone interact. energy: -1.248 local terms energy: -194.591394 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)